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/CEP-121G*

	hartrees
Energy at 0K	-59.250956
Energy at 298.15K	-59.268535
Nuclear repulsion energy	232.295045

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3220	2909	0.00
2	A₁'	1659	1498	0.00
3	A₁'	1511	1365	0.00
4	A₁'	1062	959	0.00
5	A₁'	870	786	0.00
6	A₁'	643	581	0.00
7	A₁"	3224	2913	0.00
8	A₁"	1375	1242	0.00
9	A₁"	1121	1012	0.00
10	A₁"	56	51	0.00
11	A₂'	3249	2935	0.00
12	A₂'	1290	1165	0.00
13	A₂'	867	784	0.00
14	A₂"	3197	2888	163.33
15	A₂"	1643	1485	4.61
16	A₂"	1524	1377	14.38
17	A₂"	1066	963	32.70
18	A₂"	853	770	82.01
19	E'	3262	2947	180.25
19	E'	3262	2947	180.25
20	E'	3205	2895	159.11
20	E'	3205	2895	159.11
21	E'	1638	1480	4.14
21	E'	1638	1480	4.14
22	E'	1486	1342	19.19
22	E'	1486	1342	19.19
23	E'	1455	1314	2.64
23	E'	1455	1314	2.64
24	E'	1197	1081	57.59
24	E'	1197	1081	57.59
25	E'	968	874	8.06
25	E'	968	874	8.06
26	E'	894	808	4.61
26	E'	894	808	4.61
27	E'	457	413	0.02
27	E'	457	413	0.02
28	E"	3231	2919	0.00
28	E"	3231	2919	0.00
29	E"	3190	2881	0.00
29	E"	3190	2881	0.00
30	E"	1624	1467	0.00
30	E"	1624	1467	0.00
31	E"	1484	1341	0.00
31	E"	1484	1341	0.00
32	E"	1440	1301	0.00
32	E"	1440	1301	0.00
33	E"	1325	1197	0.00
33	E"	1325	1197	0.00
34	E"	1139	1029	0.00
34	E"	1139	1029	0.00
35	E"	637	575	0.00
35	E"	637	575	0.00
36	E"	356	322	0.00
36	E"	356	322	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43199.7 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 39026.6 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/CEP-121G*

A	B	C
0.08919	0.08372	0.08372

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

Geometric Data calculated at HF/CEP-121G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.284
N2	0.000	0.000	-1.284
C3	0.000	1.378	0.781
C4	1.193	-0.689	0.781
C5	-1.193	-0.689	0.781
C6	0.000	1.378	-0.781
C7	-1.193	-0.689	-0.781
C8	1.193	-0.689	-0.781
H9	0.874	1.888	1.177
H10	-0.874	1.888	1.177
H11	1.198	-1.701	1.177
H12	2.072	-0.187	1.177
H13	-2.072	-0.187	1.177
H14	-1.198	-1.701	1.177
H15	-0.874	1.888	-1.177
H16	0.874	1.888	-1.177
H17	-1.198	-1.701	-1.177
H18	-2.072	-0.187	-1.177
H19	2.072	-0.187	-1.177
H20	1.198	-1.701	-1.177

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		2.5671	1.4664	1.4664	1.4664	2.4823	2.4823	2.4823	2.0833	2.0833	2.0833	2.0833	2.0833	2.0833	3.2226	3.2226	3.2226	3.2226	3.2226	3.2226
N2	2.5671		2.4823	2.4823	2.4823	1.4664	1.4664	1.4664	3.2226	3.2226	3.2226	3.2226	3.2226	3.2226	2.0833	2.0833	2.0833	2.0833	2.0833	2.0833
C3	1.4664	2.4823		2.3862	2.3862	1.5626	2.8523	2.8523	1.0868	1.0868	3.3272	2.6268	2.6268	3.3272	2.2047	2.2047	3.8406	3.2526	3.2526	3.8406
C4	1.4664	2.4823	2.3862		2.3862	2.8523	2.8523	1.5626	2.6268	3.3272	1.0868	1.0868	3.3272	2.6268	3.8406	3.2526	3.2526	3.8406	2.2047	2.2047
C5	1.4664	2.4823	2.3862	2.3862		2.8523	1.5626	2.8523	3.3272	2.6268	2.6268	3.3272	1.0868	1.0868	3.2526	3.8406	2.2047	2.2047	3.8406	3.2526
C6	2.4823	1.4664	1.5626	2.8523	2.8523		2.3862	2.3862	2.2047	2.2047	3.8406	3.2526	3.2526	3.8406	1.0868	1.0868	3.3272	2.6268	2.6268	3.3272
C7	2.4823	1.4664	2.8523	2.8523	1.5626	2.3862		2.3862	3.8406	3.2526	3.2526	3.8406	2.2047	2.2047	2.6268	3.3272	1.0868	1.0868	3.3272	2.6268
C8	2.4823	1.4664	2.8523	1.5626	2.8523	2.3862	2.3862		3.2526	3.8406	2.2047	2.2047	3.8406	3.2526	3.3272	2.6268	2.6268	3.3272	1.0868	1.0868
H9	2.0833	3.2226	1.0868	2.6268	3.3272	2.2047	3.8406	3.2526		1.7477	3.6037	2.3967	3.6037	4.1443	2.9325	2.3548	4.7666	4.3049	3.3599	4.3049
H10	2.0833	3.2226	1.0868	3.3272	2.6268	2.2047	3.2526	3.8406	1.7477		4.1443	3.6037	2.3967	3.6037	2.3548	2.9325	4.3049	3.3599	4.3049	4.7666
H11	2.0833	3.2226	3.3272	1.0868	2.6268	3.8406	3.2526	2.2047	3.6037	4.1443		1.7477	3.6037	2.3967	4.7666	4.3049	3.3599	4.3049	2.9325	2.3548
H12	2.0833	3.2226	2.6268	1.0868	3.3272	3.2526	3.8406	2.2047	2.3967	3.6037	1.7477		4.1443	3.6037	4.3049	3.3599	4.3049	4.7666	2.3548	2.9325
H13	2.0833	3.2226	2.6268	3.3272	1.0868	3.2526	2.2047	3.8406	3.6037	2.3967	3.6037	4.1443		1.7477	3.3599	4.3049	2.9325	2.3548	4.7666	4.3049
H14	2.0833	3.2226	3.3272	2.6268	1.0868	3.8406	2.2047	3.2526	4.1443	3.6037	2.3967	3.6037	1.7477		4.3049	4.7666	2.3548	2.9325	4.3049	3.3599
H15	3.2226	2.0833	2.2047	3.8406	3.2526	1.0868	2.6268	3.3272	2.9325	2.3548	4.7666	4.3049	3.3599	4.3049		1.7477	3.6037	2.3967	3.6037	4.1443
H16	3.2226	2.0833	2.2047	3.2526	3.8406	1.0868	3.3272	2.6268	2.3548	2.9325	4.3049	3.3599	4.3049	4.7666	1.7477		4.1443	3.6037	2.3967	3.6037
H17	3.2226	2.0833	3.8406	3.2526	2.2047	3.3272	1.0868	2.6268	4.7666	4.3049	3.3599	4.3049	2.9325	2.3548	3.6037	4.1443		1.7477	3.6037	2.3967
H18	3.2226	2.0833	3.2526	3.8406	2.2047	2.6268	1.0868	3.3272	4.3049	3.3599	4.3049	4.7666	2.3548	2.9325	2.3967	3.6037	1.7477		4.1443	3.6037
H19	3.2226	2.0833	3.2526	2.2047	3.8406	2.6268	3.3272	1.0868	3.3599	4.3049	2.9325	2.3548	4.7666	4.3049	3.6037	2.3967	3.6037	4.1443		1.7477
H20	3.2226	2.0833	3.8406	2.2047	3.2526	3.3272	2.6268	1.0868	4.3049	4.7666	2.3548	2.9325	4.3049	3.3599	4.1443	3.6037	2.3967	3.6037	1.7477

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.029	N1	C3	H9	108.453
N1	C3	H10	108.453	N1	C4	C8	110.029
N1	C4	H11	108.453	N1	C4	H12	108.453
N1	C5	C7	110.029	N1	C5	H13	108.453
N1	C5	H14	108.453	N2	C6	C3	110.029
N2	C6	H15	108.453	N2	C6	H16	108.453
N2	C7	C5	110.029	N2	C7	H17	108.453
N2	C7	H18	108.453	N2	C8	C4	110.029
N2	C8	H19	108.453	N2	C8	H20	108.453
C3	N1	C4	108.908	C3	N1	C5	108.908
C3	C6	H15	111.374	C3	C6	H16	111.374
C4	N1	C5	108.908	C4	C8	H19	111.374
C4	C8	H20	111.374	C5	C6	H15	101.752
C5	C6	H16	151.203	C6	N2	C7	108.908
C6	N2	C8	108.908	C6	C3	H9	111.374
C6	C3	H10	111.374	C7	N2	C8	108.908
C7	C5	H13	111.374	C7	C5	H14	111.374
C8	C4	H11	111.374	C8	C4	H12	111.374
H9	C3	H10	107.037	H11	C4	H12	107.037
H13	C5	H14	107.037	H15	C6	H16	107.037
H17	C7	H18	107.037	H19	C8	H20	107.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	N	-0.211
2	N	-0.211
3	C	-0.293
4	C	-0.293
5	C	-0.293
6	C	-0.293
7	C	-0.293
8	C	-0.293
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.182
14	H	0.182
15	H	0.182
16	H	0.182
17	H	0.182
18	H	0.182
19	H	0.182
20	H	0.182

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	-46.634	0.000	0.000
y	0.000	-46.634	0.000
z	0.000	0.000	-59.015

Traceless
	x	y	z
x	6.190	0.000	0.000
y	0.000	6.190	0.000
z	0.000	0.000	-12.380

Polar
3z²-r²	-24.760
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	10.867	0.000	0.000
y	0.000	10.867	0.000
z	0.000	0.000	9.569

<r²> (average value of r²) Å²

<r²>	176.965
(<r²>)^1/2	13.303

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-59.250956
Energy at 298.15K	-59.268536
HF Energy	-59.250956
Nuclear repulsion energy	232.292328

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	2913	0.00
2	A₁	3220	2909	0.00
3	A₁	1659	1498	0.00
4	A₁	1511	1365	0.00
5	A₁	1375	1242	0.00
6	A₁	1121	1012	0.00
7	A₁	1062	959	0.00
8	A₁	870	786	0.00
9	A₁	643	581	0.00
10	A₁	56	51	0.00
11	A₂	3249	2935	0.00
12	A₂	3197	2889	163.31
13	A₂	1643	1485	4.60
14	A₂	1524	1377	14.41
15	A₂	1290	1165	0.00
16	A₂	1066	963	32.70
17	A₂	867	784	0.00
18	A₂	853	770	81.98
19	E	3262	2947	180.23
19	E	3262	2947	180.23
20	E	3231	2919	0.00
20	E	3231	2919	0.00
21	E	3205	2895	159.08
21	E	3205	2895	159.08
22	E	3190	2882	0.00
22	E	3190	2882	0.00
23	E	1638	1480	4.14
23	E	1638	1480	4.14
24	E	1624	1467	0.00
24	E	1624	1467	0.00
25	E	1486	1342	19.16
25	E	1486	1342	19.16
26	E	1484	1341	0.00
26	E	1484	1341	0.00
27	E	1455	1314	2.65
27	E	1455	1314	2.65
28	E	1440	1301	0.00
28	E	1440	1301	0.00
29	E	1325	1197	0.00
29	E	1325	1197	0.00
30	E	1197	1081	57.57
30	E	1197	1081	57.57
31	E	1139	1029	0.00
31	E	1139	1029	0.00
32	E	968	874	8.06
32	E	968	874	8.06
33	E	894	808	4.61
33	E	894	808	4.61
34	E	637	575	0.00
34	E	637	575	0.00
35	E	457	413	0.02
35	E	457	413	0.02
36	E	356	322	0.00
36	E	356	322	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43199.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 39026.4 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/CEP-121G*

A	B	C
0.08919	0.08371	0.08371

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

Geometric Data calculated at HF/CEP-121G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.284
N2	0.000	0.000	-1.284
C3	-0.000	1.378	0.781
C4	1.193	-0.689	0.781
C5	-1.193	-0.689	0.781
C6	0.000	1.378	-0.781
C7	-1.193	-0.689	-0.781
C8	1.193	-0.689	-0.781
H9	0.874	1.888	1.178
H10	-0.874	1.888	1.177
H11	1.198	-1.701	1.178
H12	2.072	-0.187	1.177
H13	-2.072	-0.188	1.178
H14	-1.198	-1.701	1.177
H15	-0.874	1.888	-1.178
H16	0.874	1.888	-1.177
H17	-1.198	-1.701	-1.178
H18	-2.072	-0.187	-1.177
H19	2.072	-0.188	-1.178
H20	1.198	-1.701	-1.177

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		2.5672	1.4664	1.4664	1.4664	2.4823	2.4823	2.4823	2.0832	2.0833	2.0832	2.0833	2.0832	2.0833	3.2228	3.2226	3.2228	3.2226	3.2228	3.2226
N2	2.5672		2.4823	2.4823	2.4823	1.4664	1.4664	1.4664	3.2228	3.2226	3.2228	3.2226	3.2228	3.2226	2.0832	2.0833	2.0832	2.0833	2.0832	2.0833
C3	1.4664	2.4823		2.3863	2.3863	1.5626	2.8523	2.8525	1.0868	1.0868	3.3272	2.6267	2.6268	3.3272	2.2048	2.2048	3.8406	3.2524	3.2530	3.8407
C4	1.4664	2.4823	2.3863		2.3863	2.8523	2.8525	1.5626	2.6268	3.3272	1.0868	1.0868	3.3272	2.6267	3.8406	3.2524	3.2530	3.8407	2.2048	2.2048
C5	1.4664	2.4823	2.3863	2.3863		2.8525	1.5626	2.8523	3.3272	2.6267	2.6268	3.3272	1.0868	1.0868	3.2530	3.8407	2.2048	2.2048	3.8406	3.2524
C6	2.4823	1.4664	1.5626	2.8523	2.8525		2.3863	2.3863	2.2048	2.2048	3.8406	3.2524	3.2530	3.8407	1.0868	1.0868	3.3272	2.6267	2.6268	3.3272
C7	2.4823	1.4664	2.8523	2.8525	1.5626	2.3863		2.3863	3.8406	3.2524	3.2530	3.8407	2.2048	2.2048	2.6268	3.3272	1.0868	1.0868	3.3272	2.6267
C8	2.4823	1.4664	2.8525	1.5626	2.8523	2.3863	2.3863		3.2530	3.8407	2.2048	2.2048	3.8406	3.2524	3.3272	2.6267	2.6268	3.3272	1.0868	1.0868
H9	2.0832	3.2228	1.0868	2.6268	3.3272	2.2048	3.8406	3.2530		1.7476	3.6036	2.3965	3.6036	4.1442	2.9325	2.3551	4.7667	4.3047	3.3605	4.3051
H10	2.0833	3.2226	1.0868	3.3272	2.6267	2.2048	3.2524	3.8407	1.7476		4.1442	3.6036	2.3965	3.6036	2.3551	2.9328	4.3047	3.3595	4.3051	4.7666
H11	2.0832	3.2228	3.3272	1.0868	2.6268	3.8406	3.2530	2.2048	3.6036	4.1442		1.7476	3.6036	2.3965	4.7667	4.3047	3.3605	4.3051	2.9325	2.3551
H12	2.0833	3.2226	2.6267	1.0868	3.3272	3.2524	3.8407	2.2048	2.3965	3.6036	1.7476		4.1442	3.6036	4.3047	3.3595	4.3051	4.7666	2.3551	2.9328
H13	2.0832	3.2228	2.6268	3.3272	1.0868	3.2530	2.2048	3.8406	3.6036	2.3965	3.6036	4.1442		1.7476	3.3605	4.3051	2.9325	2.3551	4.7667	4.3047
H14	2.0833	3.2226	3.3272	2.6267	1.0868	3.8407	2.2048	3.2524	4.1442	3.6036	2.3965	3.6036	1.7476		4.3051	4.7666	2.3551	2.9328	4.3047	3.3595
H15	3.2228	2.0832	2.2048	3.8406	3.2530	1.0868	2.6268	3.3272	2.9325	2.3551	4.7667	4.3047	3.3605	4.3051		1.7476	3.6036	2.3965	3.6036	4.1442
H16	3.2226	2.0833	2.2048	3.2524	3.8407	1.0868	3.3272	2.6267	2.3551	2.9328	4.3047	3.3595	4.3051	4.7666	1.7476		4.1442	3.6036	2.3965	3.6036
H17	3.2228	2.0832	3.8406	3.2530	2.2048	3.3272	1.0868	2.6268	4.7667	4.3047	3.3605	4.3051	2.9325	2.3551	3.6036	4.1442		1.7476	3.6036	2.3965
H18	3.2226	2.0833	3.2524	3.8407	2.2048	2.6267	1.0868	3.3272	4.3047	3.3595	4.3051	4.7666	2.3551	2.9328	2.3965	3.6036	1.7476		4.1442	3.6036
H19	3.2228	2.0832	3.2530	2.2048	3.8406	2.6268	3.3272	1.0868	3.3605	4.3051	2.9325	2.3551	4.7667	4.3047	3.6036	2.3965	3.6036	4.1442		1.7476
H20	3.2226	2.0833	3.8407	2.2048	3.2524	3.3272	2.6267	1.0868	4.3051	4.7666	2.3551	2.9328	4.3047	3.3595	4.1442	3.6036	2.3965	3.6036	1.7476

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.031	N1	C3	H9	108.444
N1	C3	H10	108.446	N1	C4	C8	110.031
N1	C4	H11	108.444	N1	C4	H12	108.446
N1	C5	C7	110.031	N1	C5	H13	108.444
N1	C5	H14	108.446	N2	C6	C3	110.031
N2	C6	H15	108.444	N2	C6	H16	108.446
N2	C7	C5	110.031	N2	C7	H17	108.444
N2	C7	H18	108.446	N2	C8	C4	110.031
N2	C8	H19	108.444	N2	C8	H20	108.446
C3	N1	C4	108.906	C3	N1	C5	108.906
C3	C6	H15	111.380	C3	C6	H16	111.384
C4	N1	C5	108.906	C4	C8	H19	111.380
C4	C8	H20	111.384	C5	C6	H15	101.763
C5	C6	H16	151.194	C6	N2	C7	108.906
C6	N2	C8	108.906	C6	C3	H9	111.380
C6	C3	H10	111.384	C7	N2	C8	108.906
C7	C5	H13	111.380	C7	C5	H14	111.384
C8	C4	H11	111.380	C8	C4	H12	111.384
H9	C3	H10	107.036	H11	C4	H12	107.036
H13	C5	H14	107.036	H15	C6	H16	107.036
H17	C7	H18	107.036	H19	C8	H20	107.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	N	-0.211
2	N	-0.211
3	C	-0.293
4	C	-0.293
5	C	-0.293
6	C	-0.293
7	C	-0.293
8	C	-0.293
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.182
14	H	0.182
15	H	0.182
16	H	0.182
17	H	0.182
18	H	0.182
19	H	0.182
20	H	0.182

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	-46.636	0.000	0.000
y	0.000	-46.636	0.000
z	0.000	0.000	-59.013

Traceless
	x	y	z
x	6.189	0.000	0.000
y	0.000	6.189	0.000
z	0.000	0.000	-12.377

Polar
3z²-r²	-24.755
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	10.867	0.000	0.000
y	0.000	10.867	0.000
z	0.000	0.000	9.569

<r²> (average value of r²) Å²

<r²>	176.968
(<r²>)^1/2	13.303

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/CEP-121G*

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
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)