CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-343.130838
Energy at 298.15K	-343.148422
Nuclear repulsion energy	427.270076

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3198	2905	0.00
2	A₁'	1647	1496	0.00
3	A₁'	1499	1362	0.00
4	A₁'	1054	957	0.00
5	A₁'	873	793	0.00
6	A₁'	652	592	0.00
7	A₁"	3198	2905	0.00
8	A₁"	1368	1243	0.00
9	A₁"	1108	1007	0.00
10	A₁"	47	43	0.00
11	A₂'	3223	2928	0.00
12	A₂'	1288	1170	0.00
13	A₂'	865	786	0.00
14	A₂"	3178	2887	144.16
15	A₂"	1630	1481	5.96
16	A₂"	1514	1375	6.83
17	A₂"	1073	974	34.22
18	A₂"	846	769	79.73
19	E'	3235	2939	144.18
19	E'	3235	2939	144.18
20	E'	3184	2893	130.64
20	E'	3184	2893	130.64
21	E'	1627	1478	5.42
21	E'	1627	1478	5.42
22	E'	1479	1343	17.29
22	E'	1479	1343	17.29
23	E'	1447	1315	1.37
23	E'	1447	1315	1.37
24	E'	1191	1082	52.83
24	E'	1191	1082	52.83
25	E'	965	876	6.57
25	E'	965	876	6.57
26	E'	892	811	5.67
26	E'	892	811	5.67
27	E'	459	417	0.06
27	E'	459	417	0.06
28	E"	3205	2912	0.00
28	E"	3205	2912	0.00
29	E"	3170	2880	0.00
29	E"	3170	2880	0.00
30	E"	1612	1465	0.00
30	E"	1612	1465	0.00
31	E"	1474	1339	0.00
31	E"	1474	1339	0.00
32	E"	1436	1305	0.00
32	E"	1436	1305	0.00
33	E"	1320	1199	0.00
33	E"	1320	1199	0.00
34	E"	1133	1029	0.00
34	E"	1133	1029	0.00
35	E"	639	580	0.00
35	E"	639	580	0.00
36	E"	352	320	0.00
36	E"	352	320	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42946.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 39017.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G**

A	B	C
0.08978	0.08449	0.08449

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.273
N2	0.000	0.000	-1.273
C3	0.000	1.373	0.778
C4	1.189	-0.686	0.778
C5	-1.189	-0.686	0.778
C6	0.000	1.373	-0.778
C7	-1.189	-0.686	-0.778
C8	1.189	-0.686	-0.778
H9	0.873	1.882	1.174
H10	-0.873	1.882	1.174
H11	1.194	-1.697	1.174
H12	2.066	-0.185	1.174
H13	-2.066	-0.185	1.174
H14	-1.194	-1.697	1.174
H15	-0.873	1.882	-1.174
H16	0.873	1.882	-1.174
H17	-1.194	-1.697	-1.174
H18	-2.066	-0.185	-1.174
H19	2.066	-0.185	-1.174
H20	1.194	-1.697	-1.174

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5455	1.4594	1.4594	1.4594	2.4679	2.4679	2.4679	2.0768	2.0768	2.0768	2.0768	2.0768	2.0768	3.2081	3.2081	3.2081	3.2081	3.2081	3.2081
N2	2.5455		2.4679	2.4679	2.4679	1.4594	1.4594	1.4594	3.2081	3.2081	3.2081	3.2081	3.2081	3.2081	2.0768	2.0768	2.0768	2.0768	2.0768	2.0768
C3	1.4594	2.4679		2.3781	2.3781	1.5560	2.8419	2.8419	1.0852	1.0852	3.3173	2.6181	2.6181	3.3173	2.1983	2.1983	3.8288	3.2418	3.2418	3.8288
C4	1.4594	2.4679	2.3781		2.3781	2.8419	2.8419	1.5560	2.6181	3.3173	1.0852	1.0852	3.3173	2.6181	3.8288	3.2418	3.2418	3.8288	2.1983	2.1983
C5	1.4594	2.4679	2.3781	2.3781		2.8419	1.5560	2.8419	3.3173	2.6181	2.6181	3.3173	1.0852	1.0852	3.2418	3.8288	2.1983	2.1983	3.8288	3.2418
C6	2.4679	1.4594	1.5560	2.8419	2.8419		2.3781	2.3781	2.1983	2.1983	3.8288	3.2418	3.2418	3.8288	1.0852	1.0852	3.3173	2.6181	2.6181	3.3173
C7	2.4679	1.4594	2.8419	2.8419	1.5560	2.3781		2.3781	3.8288	3.2418	3.2418	3.8288	2.1983	2.1983	2.6181	3.3173	1.0852	1.0852	3.3173	2.6181
C8	2.4679	1.4594	2.8419	1.5560	2.8419	2.3781	2.3781		3.2418	3.8288	2.1983	2.1983	3.8288	3.2418	3.3173	2.6181	2.6181	3.3173	1.0852	1.0852
H9	2.0768	3.2081	1.0852	2.6181	3.3173	2.1983	3.8288	3.2418		1.7452	3.5931	2.3871	3.5931	4.1324	2.9262	2.3488	4.7532	4.2927	3.3489	4.2927
H10	2.0768	3.2081	1.0852	3.3173	2.6181	2.1983	3.2418	3.8288	1.7452		4.1324	3.5931	2.3871	3.5931	2.3488	2.9262	4.2927	3.3489	4.2927	4.7532
H11	2.0768	3.2081	3.3173	1.0852	2.6181	3.8288	3.2418	2.1983	3.5931	4.1324		1.7452	3.5931	2.3872	4.7532	4.2927	3.3489	4.2927	2.9262	2.3488
H12	2.0768	3.2081	2.6181	1.0852	3.3173	3.2418	3.8288	2.1983	2.3871	3.5931	1.7452		4.1324	3.5931	4.2927	3.3489	4.2927	4.7532	2.3488	2.9262
H13	2.0768	3.2081	2.6181	3.3173	1.0852	3.2418	2.1983	3.8288	3.5931	2.3871	3.5931	4.1324		1.7452	3.3489	4.2927	2.9262	2.3488	4.7532	4.2927
H14	2.0768	3.2081	3.3173	2.6181	1.0852	3.8288	2.1983	3.2418	4.1324	3.5931	2.3872	3.5931	1.7452		4.2927	4.7532	2.3488	2.9262	4.2927	3.3489
H15	3.2081	2.0768	2.1983	3.8288	3.2418	1.0852	2.6181	3.3173	2.9262	2.3488	4.7532	4.2927	3.3489	4.2927		1.7452	3.5931	2.3871	3.5931	4.1324
H16	3.2081	2.0768	2.1983	3.2418	3.8288	1.0852	3.3173	2.6181	2.3488	2.9262	4.2927	3.3489	4.2927	4.7532	1.7452		4.1324	3.5931	2.3871	3.5931
H17	3.2081	2.0768	3.8288	3.2418	2.1983	3.3173	1.0852	2.6181	4.7532	4.2927	3.3489	4.2927	2.9262	2.3488	3.5931	4.1324		1.7452	3.5931	2.3872
H18	3.2081	2.0768	3.2418	3.8288	2.1983	2.6181	1.0852	3.3173	4.2927	3.3489	4.2927	4.7532	2.3488	2.9262	2.3871	3.5931	1.7452		4.1324	3.5931
H19	3.2081	2.0768	3.2418	2.1983	3.8288	2.6181	3.3173	1.0852	3.3489	4.2927	2.9262	2.3488	4.7532	4.2927	3.5931	2.3871	3.5931	4.1324		1.7452
H20	3.2081	2.0768	3.8288	2.1983	3.2418	3.3173	2.6181	1.0852	4.2927	4.7532	2.3488	2.9262	4.2927	3.3489	4.1324	3.5931	2.3872	3.5931	1.7452

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.816	N1	C3	H9	108.510
N1	C3	H10	108.510	N1	C4	C8	109.816
N1	C4	H11	108.510	N1	C4	H12	108.510
N1	C5	C7	109.816	N1	C5	H13	108.510
N1	C5	H14	108.510	N2	C6	C3	109.816
N2	C6	H15	108.510	N2	C6	H16	108.510
N2	C7	C5	109.816	N2	C7	H17	108.510
N2	C7	H18	108.510	N2	C8	C4	109.816
N2	C8	H19	108.510	N2	C8	H20	108.510
C3	N1	C4	109.124	C3	N1	C5	109.124
C3	C6	H15	111.423	C3	C6	H16	111.423
C4	N1	C5	109.124	C4	C8	H19	111.423
C4	C8	H20	111.423	C5	C6	H15	101.740
C5	C6	H16	151.204	C6	N2	C7	109.124
C6	N2	C8	109.124	C6	C3	H9	111.423
C6	C3	H10	111.423	C7	N2	C8	109.124
C7	C5	H13	111.423	C7	C5	H14	111.423
C8	C4	H11	111.423	C8	C4	H12	111.423
H9	C3	H10	107.046	H11	C4	H12	107.046
H13	C5	H14	107.046	H15	C6	H16	107.046
H17	C7	H18	107.046	H19	C8	H20	107.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.422
2	N	-0.422
3	C	-0.061
4	C	-0.061
5	C	-0.061
6	C	-0.061
7	C	-0.061
8	C	-0.061
9	H	0.101
10	H	0.101
11	H	0.101
12	H	0.101
13	H	0.101
14	H	0.101
15	H	0.101
16	H	0.101
17	H	0.101
18	H	0.101
19	H	0.101
20	H	0.101

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.906	0.000	0.000
y	0.000	-46.906	0.000
z	0.000	0.000	-58.525

Traceless
	x	y	z
x	5.810	0.000	0.000
y	0.000	5.810	0.000
z	0.000	0.000	-11.619

Polar
3z²-r²	-23.238
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.757	0.000	0.000
y	0.000	10.757	0.000
z	0.000	0.000	9.456

<r²> (average value of r²) Å²

<r²>	212.239
(<r²>)^1/2	14.568

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-343.130838
Energy at 298.15K	-343.148422
HF Energy	-343.130838
Nuclear repulsion energy	427.268161

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	2905	0.00
2	A₁	3198	2905	0.00
3	A₁	1647	1496	0.00
4	A₁	1499	1362	0.00
5	A₁	1368	1243	0.00
6	A₁	1108	1007	0.00
7	A₁	1054	957	0.00
8	A₁	873	793	0.00
9	A₁	651	592	0.00
10	A₁	47	43	0.00
11	A₂	3223	2928	0.00
12	A₂	3178	2887	144.16
13	A₂	1630	1481	5.96
14	A₂	1514	1375	6.84
15	A₂	1288	1170	0.00
16	A₂	1073	974	34.21
17	A₂	865	786	0.00
18	A₂	846	769	79.75
19	E	3235	2939	144.17
19	E	3235	2939	144.17
20	E	3205	2912	0.00
20	E	3205	2912	0.00
21	E	3184	2893	130.63
21	E	3184	2893	130.63
22	E	3170	2880	0.00
22	E	3170	2880	0.00
23	E	1627	1478	5.42
23	E	1627	1478	5.42
24	E	1612	1465	0.00
24	E	1612	1465	0.00
25	E	1479	1343	17.31
25	E	1479	1343	17.31
26	E	1474	1339	0.00
26	E	1474	1339	0.00
27	E	1447	1315	1.36
27	E	1447	1315	1.36
28	E	1436	1305	0.00
28	E	1436	1305	0.00
29	E	1320	1199	0.00
29	E	1320	1199	0.00
30	E	1191	1082	52.84
30	E	1191	1082	52.84
31	E	1133	1029	0.00
31	E	1133	1029	0.00
32	E	965	876	6.56
32	E	965	876	6.56
33	E	892	811	5.67
33	E	892	811	5.67
34	E	639	580	0.00
34	E	639	580	0.00
35	E	459	417	0.06
35	E	459	417	0.06
36	E	352	320	0.00
36	E	352	320	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42946.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 39017.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G**

A	B	C
0.08978	0.08449	0.08449

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.273
N2	0.000	0.000	-1.273
C3	-0.000	1.373	0.778
C4	1.189	-0.686	0.778
C5	-1.189	-0.687	0.778
C6	0.000	1.373	-0.778
C7	-1.189	-0.686	-0.778
C8	1.189	-0.687	-0.778
H9	0.873	1.882	1.174
H10	-0.873	1.882	1.174
H11	1.194	-1.697	1.174
H12	2.066	-0.185	1.174
H13	-2.066	-0.185	1.174
H14	-1.194	-1.697	1.174
H15	-0.873	1.882	-1.174
H16	0.873	1.882	-1.174
H17	-1.194	-1.697	-1.174
H18	-2.066	-0.185	-1.174
H19	2.066	-0.185	-1.174
H20	1.194	-1.697	-1.174

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5455	1.4594	1.4594	1.4594	2.4679	2.4679	2.4679	2.0768	2.0768	2.0768	2.0768	2.0768	2.0768	3.2081	3.2081	3.2081	3.2081	3.2081	3.2081
N2	2.5455		2.4679	2.4679	2.4679	1.4594	1.4594	1.4594	3.2081	3.2081	3.2081	3.2081	3.2081	3.2081	2.0768	2.0768	2.0768	2.0768	2.0768	2.0768
C3	1.4594	2.4679		2.3781	2.3781	1.5561	2.8419	2.8420	1.0852	1.0852	3.3173	2.6181	2.6181	3.3173	2.1983	2.1984	3.8288	3.2418	3.2418	3.8288
C4	1.4594	2.4679	2.3781		2.3781	2.8419	2.8420	1.5561	2.6181	3.3173	1.0852	1.0852	3.3173	2.6181	3.8288	3.2418	3.2418	3.8288	2.1983	2.1984
C5	1.4594	2.4679	2.3781	2.3781		2.8420	1.5561	2.8419	3.3173	2.6181	2.6181	3.3173	1.0852	1.0852	3.2418	3.8288	2.1983	2.1984	3.8288	3.2418
C6	2.4679	1.4594	1.5561	2.8419	2.8420		2.3781	2.3781	2.1983	2.1984	3.8288	3.2418	3.2418	3.8288	1.0852	1.0852	3.3173	2.6181	2.6181	3.3173
C7	2.4679	1.4594	2.8419	2.8420	1.5561	2.3781		2.3781	3.8288	3.2418	3.2418	3.8288	2.1983	2.1984	2.6181	3.3173	1.0852	1.0852	3.3173	2.6181
C8	2.4679	1.4594	2.8420	1.5561	2.8419	2.3781	2.3781		3.2418	3.8288	2.1983	2.1984	3.8288	3.2418	3.3173	2.6181	2.6181	3.3173	1.0852	1.0852
H9	2.0768	3.2081	1.0852	2.6181	3.3173	2.1983	3.8288	3.2418		1.7452	3.5930	2.3871	3.5930	4.1323	2.9262	2.3489	4.7532	4.2927	3.3489	4.2927
H10	2.0768	3.2081	1.0852	3.3173	2.6181	2.1984	3.2418	3.8288	1.7452		4.1323	3.5931	2.3871	3.5931	2.3489	2.9263	4.2927	3.3490	4.2927	4.7533
H11	2.0768	3.2081	3.3173	1.0852	2.6181	3.8288	3.2418	2.1983	3.5930	4.1323		1.7452	3.5930	2.3871	4.7532	4.2927	3.3489	4.2927	2.9262	2.3489
H12	2.0768	3.2081	2.6181	1.0852	3.3173	3.2418	3.8288	2.1984	2.3871	3.5931	1.7452		4.1323	3.5931	4.2927	3.3490	4.2927	4.7533	2.3489	2.9263
H13	2.0768	3.2081	2.6181	3.3173	1.0852	3.2418	2.1983	3.8288	3.5930	2.3871	3.5930	4.1323		1.7452	3.3489	4.2927	2.9262	2.3489	4.7532	4.2927
H14	2.0768	3.2081	3.3173	2.6181	1.0852	3.8288	2.1984	3.2418	4.1323	3.5931	2.3871	3.5931	1.7452		4.2927	4.7533	2.3489	2.9263	4.2927	3.3490
H15	3.2081	2.0768	2.1983	3.8288	3.2418	1.0852	2.6181	3.3173	2.9262	2.3489	4.7532	4.2927	3.3489	4.2927		1.7452	3.5930	2.3871	3.5930	4.1323
H16	3.2081	2.0768	2.1984	3.2418	3.8288	1.0852	3.3173	2.6181	2.3489	2.9263	4.2927	3.3490	4.2927	4.7533	1.7452		4.1323	3.5931	2.3871	3.5931
H17	3.2081	2.0768	3.8288	3.2418	2.1983	3.3173	1.0852	2.6181	4.7532	4.2927	3.3489	4.2927	2.9262	2.3489	3.5930	4.1323		1.7452	3.5930	2.3871
H18	3.2081	2.0768	3.2418	3.8288	2.1984	2.6181	1.0852	3.3173	4.2927	3.3490	4.2927	4.7533	2.3489	2.9263	2.3871	3.5931	1.7452		4.1323	3.5931
H19	3.2081	2.0768	3.2418	2.1983	3.8288	2.6181	3.3173	1.0852	3.3489	4.2927	2.9262	2.3489	4.7532	4.2927	3.5930	2.3871	3.5930	4.1323		1.7452
H20	3.2081	2.0768	3.8288	2.1984	3.2418	3.3173	2.6181	1.0852	4.2927	4.7533	2.3489	2.9263	4.2927	3.3490	4.1323	3.5931	2.3871	3.5931	1.7452

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.814	N1	C3	H9	108.509
N1	C3	H10	108.510	N1	C4	C8	109.814
N1	C4	H11	108.509	N1	C4	H12	108.510
N1	C5	C7	109.814	N1	C5	H13	108.509
N1	C5	H14	108.510	N2	C6	C3	109.814
N2	C6	H15	108.509	N2	C6	H16	108.510
N2	C7	C5	109.814	N2	C7	H17	108.509
N2	C7	H18	108.510	N2	C8	C4	109.814
N2	C8	H19	108.509	N2	C8	H20	108.510
C3	N1	C4	109.126	C3	N1	C5	109.126
C3	C6	H15	111.421	C3	C6	H16	111.428
C4	N1	C5	109.126	C4	C8	H19	111.421
C4	C8	H20	111.428	C5	C6	H15	101.740
C5	C6	H16	151.204	C6	N2	C7	109.126
C6	N2	C8	109.126	C6	C3	H9	111.421
C6	C3	H10	111.428	C7	N2	C8	109.126
C7	C5	H13	111.421	C7	C5	H14	111.428
C8	C4	H11	111.421	C8	C4	H12	111.428
H9	C3	H10	107.046	H11	C4	H12	107.046
H13	C5	H14	107.046	H15	C6	H16	107.046
H17	C7	H18	107.046	H19	C8	H20	107.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.422
2	N	-0.422
3	C	-0.061
4	C	-0.061
5	C	-0.061
6	C	-0.061
7	C	-0.061
8	C	-0.061
9	H	0.101
10	H	0.101
11	H	0.101
12	H	0.101
13	H	0.101
14	H	0.101
15	H	0.101
16	H	0.101
17	H	0.101
18	H	0.101
19	H	0.101
20	H	0.101

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.906	0.000	0.000
y	0.000	-46.906	0.000
z	0.000	0.000	-58.524

Traceless
	x	y	z
x	5.809	0.000	0.000
y	0.000	5.809	0.000
z	0.000	0.000	-11.618

Polar
3z²-r²	-23.236
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.757	0.000	0.000
y	0.000	10.757	0.000
z	0.000	0.000	9.456

<r²> (average value of r²) Å²

<r²>	212.241
(<r²>)^1/2	14.569

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)