CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-345.034431
Energy at 298.15K	-345.051536
HF Energy	-345.034431
Nuclear repulsion energy	426.242657

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2957	0.00
2	A₁	3054	2933	0.00
3	A₁	1495	1436	0.00
4	A₁	1360	1306	0.00
5	A₁	1262	1212	0.00
6	A₁	1015	974	0.00
7	A₁	986	947	0.00
8	A₁	832	799	0.00
9	A₁	611	587	0.00
10	A₁	51	49	0.00
11	A₂	3100	2977	0.00
12	A₂	3041	2920	120.99
13	A₂	1485	1426	9.46
14	A₂	1380	1325	2.12
15	A₂	1198	1150	0.00
16	A₂	1005	965	21.79
17	A₂	802	770	0.03
18	A₂	786	755	72.58
19	E	3106	2983	94.37
19	E	3106	2983	94.43
20	E	3081	2959	0.02
20	E	3081	2959	0.02
21	E	3047	2927	118.63
21	E	3047	2927	118.67
22	E	3039	2919	0.00
22	E	3039	2919	0.00
23	E	1485	1426	14.05
23	E	1485	1426	14.05
24	E	1473	1414	0.00
24	E	1473	1414	0.00
25	E	1363	1309	11.74
25	E	1363	1309	11.74
26	E	1352	1298	0.00
26	E	1352	1298	0.00
27	E	1326	1273	0.57
27	E	1326	1273	0.57
28	E	1324	1272	0.00
28	E	1324	1272	0.00
29	E	1206	1158	0.00
29	E	1206	1158	0.00
30	E	1109	1065	41.96
30	E	1109	1065	41.98
31	E	1058	1016	0.00
31	E	1058	1016	0.00
32	E	914	878	3.53
32	E	914	878	3.54
33	E	824	792	4.47
33	E	824	792	4.47
34	E	589	566	0.00
34	E	589	566	0.00
35	E	422	406	0.00
35	E	422	406	0.00
36	E	329	316	0.00
36	E	329	316	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40318.5 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 38721.9 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 HSEh1PBE/6-311G**

A	B	C
0.08955	0.08415	0.08415

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.278
N2	0.000	0.000	-1.278
C3	-0.001	1.374	0.778
C4	1.190	-0.686	0.778
C5	-1.190	-0.688	0.778
C6	0.001	1.374	-0.778
C7	-1.190	-0.686	-0.778
C8	1.190	-0.688	-0.778
H9	0.880	1.885	1.182
H10	-0.884	1.882	1.179
H11	1.192	-1.704	1.182
H12	2.072	-0.176	1.179
H13	-2.072	-0.180	1.182
H14	-1.188	-1.707	1.179
H15	-0.880	1.885	-1.182
H16	0.884	1.882	-1.179
H17	-1.192	-1.704	-1.182
H18	-2.072	-0.176	-1.179
H19	2.072	-0.180	-1.182
H20	1.188	-1.707	-1.179

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		2.5566	1.4624	1.4624	1.4624	2.4732	2.4732	2.4732	2.0822	2.0817	2.0822	2.0817	2.0822	2.0817	3.2213	3.2194	3.2213	3.2194	3.2213	3.2194
N2	2.5566		2.4732	2.4732	2.4732	1.4624	1.4624	1.4624	3.2213	3.2194	3.2213	3.2194	3.2213	3.2194	2.0822	2.0817	2.0822	2.0817	2.0822	2.0817
C3	1.4624	2.4732		2.3801	2.3801	1.5561	2.8429	2.8443	1.0950	1.0950	3.3261	2.6190	2.6209	3.3258	2.2075	2.2074	3.8387	3.2439	3.2486	3.8387
C4	1.4624	2.4732	2.3801		2.3801	2.8429	2.8443	1.5561	2.6209	3.3258	1.0950	1.0950	3.3261	2.6190	3.8387	3.2439	3.2486	3.8387	2.2075	2.2074
C5	1.4624	2.4732	2.3801	2.3801		2.8443	1.5561	2.8429	3.3261	2.6190	2.6209	3.3258	1.0950	1.0950	3.2486	3.8387	2.2075	2.2074	3.8387	3.2439
C6	2.4732	1.4624	1.5561	2.8429	2.8443		2.3801	2.3801	2.2075	2.2074	3.8387	3.2439	3.2486	3.8387	1.0950	1.0950	3.3261	2.6190	2.6209	3.3258
C7	2.4732	1.4624	2.8429	2.8443	1.5561	2.3801		2.3801	3.8387	3.2439	3.2486	3.8387	2.2075	2.2074	2.6209	3.3258	1.0950	1.0950	3.3261	2.6190
C8	2.4732	1.4624	2.8443	1.5561	2.8429	2.3801	2.3801		3.2486	3.8387	2.2075	2.2074	3.8387	3.2439	3.3261	2.6190	2.6209	3.3258	1.0950	1.0950
H9	2.0822	3.2213	1.0950	2.6209	3.3261	2.2075	3.8387	3.2486		1.7637	3.6025	2.3803	3.6025	4.1440	2.9461	2.3609	4.7705	4.3048	3.3571	4.3088
H10	2.0817	3.2194	1.0950	3.3258	2.6190	2.2074	3.2439	3.8387	1.7637		4.1440	3.6016	2.3803	3.6016	2.3609	2.9478	4.3048	3.3481	4.3088	4.7682
H11	2.0822	3.2213	3.3261	1.0950	2.6209	3.8387	3.2486	2.2075	3.6025	4.1440		1.7637	3.6025	2.3803	4.7705	4.3048	3.3571	4.3088	2.9461	2.3609
H12	2.0817	3.2194	2.6190	1.0950	3.3258	3.2439	3.8387	2.2074	2.3803	3.6016	1.7637		4.1440	3.6016	4.3048	3.3481	4.3088	4.7682	2.3609	2.9478
H13	2.0822	3.2213	2.6209	3.3261	1.0950	3.2486	2.2075	3.8387	3.6025	2.3803	3.6025	4.1440		1.7637	3.3571	4.3088	2.9461	2.3609	4.7705	4.3048
H14	2.0817	3.2194	3.3258	2.6190	1.0950	3.8387	2.2074	3.2439	4.1440	3.6016	2.3803	3.6016	1.7637		4.3088	4.7682	2.3609	2.9478	4.3048	3.3481
H15	3.2213	2.0822	2.2075	3.8387	3.2486	1.0950	2.6209	3.3261	2.9461	2.3609	4.7705	4.3048	3.3571	4.3088		1.7637	3.6025	2.3803	3.6025	4.1440
H16	3.2194	2.0817	2.2074	3.2439	3.8387	1.0950	3.3258	2.6190	2.3609	2.9478	4.3048	3.3481	4.3088	4.7682	1.7637		4.1440	3.6016	2.3803	3.6016
H17	3.2213	2.0822	3.8387	3.2486	2.2075	3.3261	1.0950	2.6209	4.7705	4.3048	3.3571	4.3088	2.9461	2.3609	3.6025	4.1440		1.7637	3.6025	2.3803
H18	3.2194	2.0817	3.2439	3.8387	2.2074	2.6190	1.0950	3.3258	4.3048	3.3481	4.3088	4.7682	2.3609	2.9478	2.3803	3.6016	1.7637		4.1440	3.6016
H19	3.2213	2.0822	3.2486	2.2075	3.8387	2.6209	3.3261	1.0950	3.3571	4.3088	2.9461	2.3609	4.7705	4.3048	3.6025	2.3803	3.6025	4.1440		1.7637
H20	3.2194	2.0817	3.8387	2.2074	3.2439	3.3258	2.6190	1.0950	4.3088	4.7682	2.3609	2.9478	4.3048	3.3481	4.1440	3.6016	2.3803	3.6016	1.7637

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.005	N1	C3	H9	108.156
N1	C3	H10	108.121	N1	C4	C8	110.005
N1	C4	H11	108.156	N1	C4	H12	108.121
N1	C5	C7	110.005	N1	C5	H13	108.156
N1	C5	H14	108.121	N2	C6	C3	110.005
N2	C6	H15	108.156	N2	C6	H16	108.121
N2	C7	C5	110.005	N2	C7	H17	108.156
N2	C7	H18	108.121	N2	C8	C4	110.005
N2	C8	H19	108.156	N2	C8	H20	108.121
C3	N1	C4	108.932	C3	N1	C5	108.932
C3	C6	H15	111.567	C3	C6	H16	111.558
C4	N1	C5	108.932	C4	C8	H19	111.567
C4	C8	H20	111.558	C5	C6	H15	101.712
C5	C6	H16	150.976	C6	N2	C7	108.932
C6	N2	C8	108.932	C6	C3	H9	111.567
C6	C3	H10	111.558	C7	N2	C8	108.932
C7	C5	H13	111.567	C7	C5	H14	111.558
C8	C4	H11	111.567	C8	C4	H12	111.558
H9	C3	H10	107.289	H11	C4	H12	107.289
H13	C5	H14	107.289	H15	C6	H16	107.289
H17	C7	H18	107.289	H19	C8	H20	107.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.310
2	N	-0.310
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	C	-0.157
8	C	-0.157
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.130
14	H	0.130
15	H	0.130
16	H	0.130
17	H	0.130
18	H	0.130
19	H	0.130
20	H	0.130

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	-46.909	0.000	0.000
y	0.000	-46.909	0.000
z	0.000	0.000	-57.754

Traceless
	x	y	z
x	5.422	0.000	0.000
y	0.000	5.422	0.000
z	0.000	0.000	-10.845

Polar
3z²-r²	-21.689
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	11.594	0.000	0.000
y	0.000	11.595	0.000
z	0.000	0.000	10.263

<r²> (average value of r²) Å²

<r²>	212.823
(<r²>)^1/2	14.588

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HSEh1PBE/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
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)