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	-343.115299
Energy at 298.15K	-343.132921
Nuclear repulsion energy	427.405490

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'	3216	2909	0.00
2	A₁'	1662	1503	0.00
3	A₁'	1510	1365	0.00
4	A₁'	1057	956	0.00
5	A₁'	875	791	0.00
6	A₁'	652	589	0.00
7	A₁"	3213	2906	0.00
8	A₁"	1381	1249	0.00
9	A₁"	1124	1017	0.00
10	A₁"	60	54	0.00
11	A₂'	3239	2930	0.00
12	A₂'	1299	1175	0.00
13	A₂'	870	787	0.00
14	A₂"	3194	2889	161.48
15	A₂"	1646	1488	5.19
16	A₂"	1527	1381	6.76
17	A₂"	1075	973	33.74
18	A₂"	849	767	82.15
19	E'	3252	2941	162.48
19	E'	3252	2941	162.48
20	E'	3201	2895	140.85
20	E'	3201	2895	140.85
21	E'	1641	1484	5.89
21	E'	1641	1484	5.89
22	E'	1489	1346	16.55
22	E'	1489	1346	16.56
23	E'	1458	1319	1.39
23	E'	1458	1319	1.39
24	E'	1195	1081	54.90
24	E'	1195	1081	54.90
25	E'	968	875	6.55
25	E'	968	875	6.55
26	E'	897	811	5.81
26	E'	897	811	5.81
27	E'	462	418	0.05
27	E'	462	418	0.05
28	E"	3221	2913	0.00
28	E"	3221	2913	0.00
29	E"	3186	2882	0.00
29	E"	3186	2882	0.00
30	E"	1627	1472	0.00
30	E"	1627	1472	0.00
31	E"	1486	1344	0.00
31	E"	1486	1344	0.00
32	E"	1449	1310	0.00
32	E"	1449	1310	0.00
33	E"	1330	1203	0.00
33	E"	1330	1203	0.00
34	E"	1138	1030	0.00
34	E"	1138	1030	0.00
35	E"	641	580	0.00
35	E"	641	580	0.00
36	E"	358	324	0.00
36	E"	358	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43224.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 39091.9 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
0.08988	0.08452	0.08452

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	1.274
N2	0.000	0.000	-1.274
C3	0.000	1.372	0.778
C4	1.188	-0.686	0.778
C5	-1.188	-0.686	0.778
C6	0.000	1.372	-0.778
C7	-1.188	-0.686	-0.778
C8	1.188	-0.686	-0.778
H9	0.871	1.881	1.175
H10	-0.871	1.881	1.175
H11	1.194	-1.695	1.175
H12	2.065	-0.186	1.175
H13	-2.065	-0.186	1.175
H14	-1.194	-1.695	1.175
H15	-0.871	1.881	-1.175
H16	0.871	1.881	-1.175
H17	-1.194	-1.695	-1.175
H18	-2.065	-0.186	-1.175
H19	2.065	-0.186	-1.175
H20	1.194	-1.695	-1.175

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		2.5471	1.4591	1.4591	1.4591	2.4678	2.4678	2.4678	2.0756	2.0756	2.0756	2.0756	2.0756	2.0756	3.2086	3.2086	3.2086	3.2086	3.2086	3.2086
N2	2.5471		2.4678	2.4678	2.4678	1.4591	1.4591	1.4591	3.2086	3.2086	3.2086	3.2086	3.2086	3.2086	2.0756	2.0756	2.0756	2.0756	2.0756	2.0756
C3	1.4591	2.4678		2.3768	2.3768	1.5552	2.8404	2.8404	1.0845	1.0845	3.3154	2.6175	2.6175	3.3154	2.1981	2.1981	3.8272	3.2415	3.2415	3.8272
C4	1.4591	2.4678	2.3768		2.3768	2.8404	2.8404	1.5552	2.6175	3.3154	1.0845	1.0845	3.3154	2.6175	3.8272	3.2415	3.2415	3.8272	2.1981	2.1981
C5	1.4591	2.4678	2.3768	2.3768		2.8404	1.5552	2.8404	3.3154	2.6175	2.6175	3.3154	1.0845	1.0845	3.2415	3.8272	2.1981	2.1981	3.8272	3.2415
C6	2.4678	1.4591	1.5552	2.8404	2.8404		2.3768	2.3768	2.1981	2.1981	3.8272	3.2415	3.2415	3.8272	1.0845	1.0845	3.3154	2.6175	2.6175	3.3154
C7	2.4678	1.4591	2.8404	2.8404	1.5552	2.3768		2.3768	3.8272	3.2415	3.2415	3.8272	2.1981	2.1981	2.6175	3.3154	1.0845	1.0845	3.3154	2.6175
C8	2.4678	1.4591	2.8404	1.5552	2.8404	2.3768	2.3768		3.2415	3.8272	2.1981	2.1981	3.8272	3.2415	3.3154	2.6175	2.6175	3.3154	1.0845	1.0845
H9	2.0756	3.2086	1.0845	2.6175	3.3154	2.1981	3.8272	3.2415		1.7420	3.5911	2.3879	3.5911	4.1298	2.9257	2.3505	4.7519	4.2920	3.3507	4.2920
H10	2.0756	3.2086	1.0845	3.3154	2.6175	2.1981	3.2415	3.8272	1.7420		4.1298	3.5911	2.3879	3.5911	2.3505	2.9257	4.2920	3.3507	4.2920	4.7519
H11	2.0756	3.2086	3.3154	1.0845	2.6175	3.8272	3.2415	2.1981	3.5911	4.1298		1.7420	3.5911	2.3879	4.7519	4.2920	3.3507	4.2920	2.9257	2.3505
H12	2.0756	3.2086	2.6175	1.0845	3.3154	3.2415	3.8272	2.1981	2.3879	3.5911	1.7420		4.1298	3.5911	4.2920	3.3507	4.2920	4.7519	2.3505	2.9257
H13	2.0756	3.2086	2.6175	3.3154	1.0845	3.2415	2.1981	3.8272	3.5911	2.3879	3.5911	4.1298		1.7420	3.3507	4.2920	2.9257	2.3505	4.7519	4.2920
H14	2.0756	3.2086	3.3154	2.6175	1.0845	3.8272	2.1981	3.2415	4.1298	3.5911	2.3879	3.5911	1.7420		4.2920	4.7519	2.3505	2.9257	4.2920	3.3507
H15	3.2086	2.0756	2.1981	3.8272	3.2415	1.0845	2.6175	3.3154	2.9257	2.3505	4.7519	4.2920	3.3507	4.2920		1.7420	3.5911	2.3879	3.5911	4.1298
H16	3.2086	2.0756	2.1981	3.2415	3.8272	1.0845	3.3154	2.6175	2.3505	2.9257	4.2920	3.3507	4.2920	4.7519	1.7420		4.1298	3.5911	2.3879	3.5911
H17	3.2086	2.0756	3.8272	3.2415	2.1981	3.3154	1.0845	2.6175	4.7519	4.2920	3.3507	4.2920	2.9257	2.3505	3.5911	4.1298		1.7420	3.5911	2.3879
H18	3.2086	2.0756	3.2415	3.8272	2.1981	2.6175	1.0845	3.3154	4.2920	3.3507	4.2920	4.7519	2.3505	2.9257	2.3879	3.5911	1.7420		4.1298	3.5911
H19	3.2086	2.0756	3.2415	2.1981	3.8272	2.6175	3.3154	1.0845	3.3507	4.2920	2.9257	2.3505	4.7519	4.2920	3.5911	2.3879	3.5911	4.1298		1.7420
H20	3.2086	2.0756	3.8272	2.1981	3.2415	3.3154	2.6175	1.0845	4.2920	4.7519	2.3505	2.9257	4.2920	3.3507	4.1298	3.5911	2.3879	3.5911	1.7420

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.869	N1	C3	H9	108.483
N1	C3	H10	108.483	N1	C4	C8	109.869
N1	C4	H11	108.483	N1	C4	H12	108.483
N1	C5	C7	109.869	N1	C5	H13	108.483
N1	C5	H14	108.483	N2	C6	C3	109.869
N2	C6	H15	108.483	N2	C6	H16	108.483
N2	C7	C5	109.869	N2	C7	H17	108.483
N2	C7	H18	108.483	N2	C8	C4	109.869
N2	C8	H19	108.483	N2	C8	H20	108.483
C3	N1	C4	109.070	C3	N1	C5	109.070
C3	C6	H15	111.510	C3	C6	H16	111.510
C4	N1	C5	109.070	C4	C8	H19	111.510
C4	C8	H20	111.510	C5	C6	H15	101.832
C5	C6	H16	151.294	C6	N2	C7	109.070
C6	N2	C8	109.070	C6	C3	H9	111.510
C6	C3	H10	111.510	C7	N2	C8	109.070
C7	C5	H13	111.510	C7	C5	H14	111.510
C8	C4	H11	111.510	C8	C4	H12	111.510
H9	C3	H10	106.862	H11	C4	H12	106.862
H13	C5	H14	106.862	H15	C6	H16	106.862
H17	C7	H18	106.862	H19	C8	H20	106.862

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.346
2	N	-0.346
3	C	-0.324
4	C	-0.324
5	C	-0.324
6	C	-0.324
7	C	-0.324
8	C	-0.324
9	H	0.220
10	H	0.220
11	H	0.220
12	H	0.220
13	H	0.220
14	H	0.220
15	H	0.220
16	H	0.220
17	H	0.220
18	H	0.220
19	H	0.220
20	H	0.220

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	-46.973	0.000	0.000
y	0.000	-46.973	0.000
z	0.000	0.000	-58.746

Traceless
	x	y	z
x	5.887	0.000	0.000
y	0.000	5.887	0.000
z	0.000	0.000	-11.773

Polar
3z²-r²	-23.547
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	10.622	0.000	0.000
y	0.000	10.622	0.000
z	0.000	0.000	9.299

<r²> (average value of r²) Å²

<r²>	212.212
(<r²>)^1/2	14.567

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-343.115299
Energy at 298.15K	-343.132922
HF Energy	-343.115299
Nuclear repulsion energy	427.409471

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	3216	2909	0.00
2	A₁	3213	2906	0.00
3	A₁	1662	1503	0.00
4	A₁	1510	1366	0.00
5	A₁	1381	1249	0.00
6	A₁	1125	1017	0.00
7	A₁	1057	956	0.00
8	A₁	875	791	0.00
9	A₁	652	589	0.00
10	A₁	60	55	0.00
11	A₂	3239	2930	0.00
12	A₂	3194	2889	161.49
13	A₂	1646	1488	5.19
14	A₂	1527	1381	6.77
15	A₂	1299	1175	0.00
16	A₂	1075	973	33.73
17	A₂	870	787	0.00
18	A₂	849	767	82.16
19	E	3252	2941	162.50
19	E	3252	2941	162.50
20	E	3221	2913	0.00
20	E	3221	2913	0.00
21	E	3201	2895	140.85
21	E	3201	2895	140.85
22	E	3186	2882	0.00
22	E	3186	2882	0.00
23	E	1641	1484	5.89
23	E	1641	1484	5.89
24	E	1627	1472	0.00
24	E	1627	1472	0.00
25	E	1489	1347	16.56
25	E	1489	1347	16.56
26	E	1486	1344	0.00
26	E	1486	1344	0.00
27	E	1458	1319	1.39
27	E	1458	1319	1.39
28	E	1449	1311	0.00
28	E	1449	1311	0.00
29	E	1330	1203	0.00
29	E	1330	1203	0.00
30	E	1195	1081	54.90
30	E	1195	1081	54.90
31	E	1138	1030	0.00
31	E	1138	1030	0.00
32	E	968	875	6.55
32	E	968	875	6.55
33	E	897	811	5.81
33	E	897	811	5.81
34	E	641	580	0.00
34	E	641	580	0.00
35	E	462	418	0.05
35	E	462	418	0.05
36	E	358	324	0.00
36	E	358	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43224.3 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 39092.0 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
0.08988	0.08452	0.08452

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	1.274
N2	0.000	0.000	-1.274
C3	-0.000	1.372	0.778
C4	1.188	-0.686	0.778
C5	-1.188	-0.686	0.778
C6	0.000	1.372	-0.778
C7	-1.188	-0.686	-0.778
C8	1.188	-0.686	-0.778
H9	0.871	1.882	1.175
H10	-0.871	1.881	1.175
H11	1.194	-1.695	1.175
H12	2.065	-0.186	1.175
H13	-2.065	-0.187	1.175
H14	-1.194	-1.695	1.175
H15	-0.871	1.882	-1.175
H16	0.871	1.881	-1.175
H17	-1.194	-1.695	-1.175
H18	-2.065	-0.186	-1.175
H19	2.065	-0.187	-1.175
H20	1.194	-1.695	-1.175

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		2.5470	1.4591	1.4591	1.4591	2.4678	2.4678	2.4678	2.0756	2.0756	2.0756	2.0756	2.0756	2.0756	3.2087	3.2085	3.2087	3.2085	3.2087	3.2085
N2	2.5470		2.4678	2.4678	2.4678	1.4591	1.4591	1.4591	3.2087	3.2085	3.2087	3.2085	3.2087	3.2085	2.0756	2.0756	2.0756	2.0756	2.0756	2.0756
C3	1.4591	2.4678		2.3767	2.3767	1.5552	2.8403	2.8404	1.0845	1.0845	3.3154	2.6174	2.6176	3.3153	2.1982	2.1981	3.8272	3.2413	3.2416	3.8271
C4	1.4591	2.4678	2.3767		2.3767	2.8403	2.8404	1.5552	2.6176	3.3153	1.0845	1.0845	3.3154	2.6174	3.8272	3.2413	3.2416	3.8271	2.1982	2.1981
C5	1.4591	2.4678	2.3767	2.3767		2.8404	1.5552	2.8403	3.3154	2.6174	2.6176	3.3153	1.0845	1.0845	3.2416	3.8271	2.1982	2.1981	3.8272	3.2413
C6	2.4678	1.4591	1.5552	2.8403	2.8404		2.3767	2.3767	2.1982	2.1981	3.8272	3.2413	3.2416	3.8271	1.0845	1.0845	3.3154	2.6174	2.6176	3.3153
C7	2.4678	1.4591	2.8403	2.8404	1.5552	2.3767		2.3767	3.8272	3.2413	3.2416	3.8271	2.1982	2.1981	2.6176	3.3153	1.0845	1.0845	3.3154	2.6174
C8	2.4678	1.4591	2.8404	1.5552	2.8403	2.3767	2.3767		3.2416	3.8271	2.1982	2.1981	3.8272	3.2413	3.3154	2.6174	2.6176	3.3153	1.0845	1.0845
H9	2.0756	3.2087	1.0845	2.6176	3.3154	2.1982	3.8272	3.2416		1.7420	3.5911	2.3878	3.5911	4.1298	2.9257	2.3506	4.7520	4.2918	3.3510	4.2921
H10	2.0756	3.2085	1.0845	3.3153	2.6174	2.1981	3.2413	3.8271	1.7420		4.1298	3.5910	2.3878	3.5910	2.3506	2.9257	4.2918	3.3503	4.2921	4.7518
H11	2.0756	3.2087	3.3154	1.0845	2.6176	3.8272	3.2416	2.1982	3.5911	4.1298		1.7420	3.5911	2.3878	4.7520	4.2918	3.3510	4.2921	2.9257	2.3506
H12	2.0756	3.2085	2.6174	1.0845	3.3153	3.2413	3.8271	2.1981	2.3878	3.5910	1.7420		4.1298	3.5910	4.2918	3.3503	4.2921	4.7518	2.3506	2.9257
H13	2.0756	3.2087	2.6176	3.3154	1.0845	3.2416	2.1982	3.8272	3.5911	2.3878	3.5911	4.1298		1.7420	3.3510	4.2921	2.9257	2.3506	4.7520	4.2918
H14	2.0756	3.2085	3.3153	2.6174	1.0845	3.8271	2.1981	3.2413	4.1298	3.5910	2.3878	3.5910	1.7420		4.2921	4.7518	2.3506	2.9257	4.2918	3.3503
H15	3.2087	2.0756	2.1982	3.8272	3.2416	1.0845	2.6176	3.3154	2.9257	2.3506	4.7520	4.2918	3.3510	4.2921		1.7420	3.5911	2.3878	3.5911	4.1298
H16	3.2085	2.0756	2.1981	3.2413	3.8271	1.0845	3.3153	2.6174	2.3506	2.9257	4.2918	3.3503	4.2921	4.7518	1.7420		4.1298	3.5910	2.3878	3.5910
H17	3.2087	2.0756	3.8272	3.2416	2.1982	3.3154	1.0845	2.6176	4.7520	4.2918	3.3510	4.2921	2.9257	2.3506	3.5911	4.1298		1.7420	3.5911	2.3878
H18	3.2085	2.0756	3.2413	3.8271	2.1981	2.6174	1.0845	3.3153	4.2918	3.3503	4.2921	4.7518	2.3506	2.9257	2.3878	3.5910	1.7420		4.1298	3.5910
H19	3.2087	2.0756	3.2416	2.1982	3.8272	2.6176	3.3154	1.0845	3.3510	4.2921	2.9257	2.3506	4.7520	4.2918	3.5911	2.3878	3.5911	4.1298		1.7420
H20	3.2085	2.0756	3.8271	2.1981	3.2413	3.3153	2.6174	1.0845	4.2921	4.7518	2.3506	2.9257	4.2918	3.3503	4.1298	3.5910	2.3878	3.5910	1.7420

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.870	N1	C3	H9	108.483
N1	C3	H10	108.480	N1	C4	C8	109.870
N1	C4	H11	108.483	N1	C4	H12	108.480
N1	C5	C7	109.870	N1	C5	H13	108.483
N1	C5	H14	108.480	N2	C6	C3	109.870
N2	C6	H15	108.483	N2	C6	H16	108.480
N2	C7	C5	109.870	N2	C7	H17	108.483
N2	C7	H18	108.480	N2	C8	C4	109.870
N2	C8	H19	108.483	N2	C8	H20	108.480
C3	N1	C4	109.070	C3	N1	C5	109.070
C3	C6	H15	111.514	C3	C6	H16	111.510
C4	N1	C5	109.070	C4	C8	H19	111.514
C4	C8	H20	111.510	C5	C6	H15	101.841
C5	C6	H16	151.287	C6	N2	C7	109.070
C6	N2	C8	109.070	C6	C3	H9	111.514
C6	C3	H10	111.510	C7	N2	C8	109.070
C7	C5	H13	111.514	C7	C5	H14	111.510
C8	C4	H11	111.514	C8	C4	H12	111.510
H9	C3	H10	106.860	H11	C4	H12	106.860
H13	C5	H14	106.860	H15	C6	H16	106.860
H17	C7	H18	106.860	H19	C8	H20	106.860

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.346
2	N	-0.346
3	C	-0.324
4	C	-0.324
5	C	-0.324
6	C	-0.324
7	C	-0.324
8	C	-0.324
9	H	0.220
10	H	0.220
11	H	0.220
12	H	0.220
13	H	0.220
14	H	0.220
15	H	0.220
16	H	0.220
17	H	0.220
18	H	0.220
19	H	0.220
20	H	0.220

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	-46.974	0.000	0.000
y	0.000	-46.974	0.000
z	0.000	0.000	-58.745

Traceless
	x	y	z
x	5.886	0.000	0.000
y	0.000	5.886	0.000
z	0.000	0.000	-11.772

Polar
3z²-r²	-23.544
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	10.622	0.000	0.000
y	0.000	10.622	0.000
z	0.000	0.000	9.299

<r²> (average value of r²) Å²

<r²>	212.208
(<r²>)^1/2	14.567

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)