CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-343.961287
Energy at 298.15K	-343.978735
Nuclear repulsion energy	427.507699

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3200	2956	0.00
2	A₁'	1626	1502	0.00
3	A₁'	1473	1361	0.00
4	A₁'	1056	976	0.00
5	A₁'	873	807	0.00
6	A₁'	642	593	0.00
7	A₁"	3218	2973	0.00
8	A₁"	1348	1245	0.00
9	A₁"	1093	1009	0.00
10	A₁"	45	42	0.00
11	A₂'	3239	2992	0.00
12	A₂'	1268	1172	0.00
13	A₂'	858	793	0.00
14	A₂"	3184	2941	107.69
15	A₂"	1610	1488	4.38
16	A₂"	1485	1372	5.81
17	A₂"	1055	974	25.77
18	A₂"	834	771	74.78
19	E'	3248	3000	91.23
19	E'	3248	3000	91.23
20	E'	3190	2947	96.70
20	E'	3190	2947	96.70
21	E'	1609	1486	7.34
21	E'	1609	1486	7.34
22	E'	1452	1341	13.41
22	E'	1452	1341	13.41
23	E'	1427	1318	2.22
23	E'	1427	1318	2.22
24	E'	1188	1097	43.93
24	E'	1188	1097	43.93
25	E'	972	898	6.45
25	E'	972	898	6.45
26	E'	885	818	4.39
26	E'	885	818	4.39
27	E'	454	419	0.06
27	E'	454	419	0.06
28	E"	3223	2977	0.00
28	E"	3223	2977	0.00
29	E"	3180	2937	0.00
29	E"	3180	2937	0.00
30	E"	1595	1473	0.00
30	E"	1595	1473	0.00
31	E"	1449	1338	0.00
31	E"	1449	1338	0.00
32	E"	1413	1305	0.00
32	E"	1413	1305	0.00
33	E"	1298	1199	0.00
33	E"	1298	1199	0.00
34	E"	1126	1040	0.00
34	E"	1126	1040	0.00
35	E"	624	576	0.00
35	E"	624	576	0.00
36	E"	351	324	0.00
36	E"	351	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42734.8 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 39474.1 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 CID/6-31G*

A	B	C
0.08997	0.08463	0.08463

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

Geometric Data calculated at CID/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.275
N2	0.000	0.000	-1.275
C3	0.000	1.371	0.775
C4	1.188	-0.686	0.775
C5	-1.188	-0.686	0.775
C6	0.000	1.371	-0.775
C7	-1.188	-0.686	-0.775
C8	1.188	-0.686	-0.775
H9	0.875	1.879	1.175
H10	-0.875	1.879	1.175
H11	1.190	-1.697	1.175
H12	2.065	-0.182	1.175
H13	-2.065	-0.182	1.175
H14	-1.190	-1.697	1.175
H15	-0.875	1.879	-1.175
H16	0.875	1.879	-1.175
H17	-1.190	-1.697	-1.175
H18	-2.065	-0.182	-1.175
H19	2.065	-0.182	-1.175
H20	1.190	-1.697	-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		2.5504	1.4597	1.4597	1.4597	2.4667	2.4667	2.4667	2.0752	2.0752	2.0752	2.0752	2.0752	2.0752	3.2097	3.2097	3.2097	3.2097	3.2097	3.2097
N2	2.5504		2.4667	2.4667	2.4667	1.4597	1.4597	1.4597	3.2097	3.2097	3.2097	3.2097	3.2097	3.2097	2.0752	2.0752	2.0752	2.0752	2.0752	2.0752
C3	1.4597	2.4667		2.3752	2.3752	1.5503	2.8364	2.8364	1.0881	1.0881	3.3156	2.6144	2.6144	3.3156	2.1974	2.1974	3.8259	3.2373	3.2373	3.8259
C4	1.4597	2.4667	2.3752		2.3752	2.8364	2.8364	1.5503	2.6144	3.3156	1.0881	1.0881	3.3156	2.6144	3.8259	3.2373	3.2373	3.8259	2.1974	2.1974
C5	1.4597	2.4667	2.3752	2.3752		2.8364	1.5503	2.8364	3.3156	2.6144	2.6144	3.3156	1.0881	1.0881	3.2373	3.8259	2.1974	2.1974	3.8259	3.2373
C6	2.4667	1.4597	1.5503	2.8364	2.8364		2.3752	2.3752	2.1974	2.1974	3.8259	3.2373	3.2373	3.8259	1.0881	1.0881	3.3156	2.6144	2.6144	3.3156
C7	2.4667	1.4597	2.8364	2.8364	1.5503	2.3752		2.3752	3.8259	3.2373	3.2373	3.8259	2.1974	2.1974	2.6144	3.3156	1.0881	1.0881	3.3156	2.6144
C8	2.4667	1.4597	2.8364	1.5503	2.8364	2.3752	2.3752		3.2373	3.8259	2.1974	2.1974	3.8259	3.2373	3.3156	2.6144	2.6144	3.3156	1.0881	1.0881
H9	2.0752	3.2097	1.0881	2.6144	3.3156	2.1974	3.8259	3.2373		1.7504	3.5902	2.3793	3.5902	4.1297	2.9310	2.3510	4.7520	4.2914	3.3448	4.2914
H10	2.0752	3.2097	1.0881	3.3156	2.6144	2.1974	3.2373	3.8259	1.7504		4.1297	3.5902	2.3793	3.5902	2.3510	2.9310	4.2914	3.3448	4.2914	4.7520
H11	2.0752	3.2097	3.3156	1.0881	2.6144	3.8259	3.2373	2.1974	3.5902	4.1297		1.7504	3.5902	2.3793	4.7520	4.2914	3.3448	4.2914	2.9310	2.3510
H12	2.0752	3.2097	2.6144	1.0881	3.3156	3.2373	3.8259	2.1974	2.3793	3.5902	1.7504		4.1297	3.5902	4.2914	3.3448	4.2914	4.7520	2.3510	2.9310
H13	2.0752	3.2097	2.6144	3.3156	1.0881	3.2373	2.1974	3.8259	3.5902	2.3793	3.5902	4.1297		1.7504	3.3448	4.2914	2.9310	2.3510	4.7520	4.2914
H14	2.0752	3.2097	3.3156	2.6144	1.0881	3.8259	2.1974	3.2373	4.1297	3.5902	2.3793	3.5902	1.7504		4.2914	4.7520	2.3510	2.9310	4.2914	3.3448
H15	3.2097	2.0752	2.1974	3.8259	3.2373	1.0881	2.6144	3.3156	2.9310	2.3510	4.7520	4.2914	3.3448	4.2914		1.7504	3.5902	2.3793	3.5902	4.1297
H16	3.2097	2.0752	2.1974	3.2373	3.8259	1.0881	3.3156	2.6144	2.3510	2.9310	4.2914	3.3448	4.2914	4.7520	1.7504		4.1297	3.5902	2.3793	3.5902
H17	3.2097	2.0752	3.8259	3.2373	2.1974	3.3156	1.0881	2.6144	4.7520	4.2914	3.3448	4.2914	2.9310	2.3510	3.5902	4.1297		1.7504	3.5902	2.3793
H18	3.2097	2.0752	3.2373	3.8259	2.1974	2.6144	1.0881	3.3156	4.2914	3.3448	4.2914	4.7520	2.3510	2.9310	2.3793	3.5902	1.7504		4.1297	3.5902
H19	3.2097	2.0752	3.2373	2.1974	3.8259	2.6144	3.3156	1.0881	3.3448	4.2914	2.9310	2.3510	4.7520	4.2914	3.5902	2.3793	3.5902	4.1297		1.7504
H20	3.2097	2.0752	3.8259	2.1974	3.2373	3.3156	2.6144	1.0881	4.2914	4.7520	2.3510	2.9310	4.2914	3.3448	4.1297	3.5902	2.3793	3.5902	1.7504

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.035	N1	C3	H9	108.195
N1	C3	H10	108.195	N1	C4	C8	110.035
N1	C4	H11	108.195	N1	C4	H12	108.195
N1	C5	C7	110.035	N1	C5	H13	108.195
N1	C5	H14	108.195	N2	C6	C3	110.035
N2	C6	H15	108.195	N2	C6	H16	108.195
N2	C7	C5	110.035	N2	C7	H17	108.195
N2	C7	H18	108.195	N2	C8	C4	110.035
N2	C8	H19	108.195	N2	C8	H20	108.195
C3	N1	C4	108.902	C3	N1	C5	108.902
C3	C6	H15	111.588	C3	C6	H16	111.588
C4	N1	C5	108.902	C4	C8	H19	111.588
C4	C8	H20	111.588	C5	C6	H15	101.692
C5	C6	H16	151.191	C6	N2	C7	108.902
C6	N2	C8	108.902	C6	C3	H9	111.588
C6	C3	H10	111.588	C7	N2	C8	108.902
C7	C5	H13	111.588	C7	C5	H14	111.588
C8	C4	H11	111.588	C8	C4	H12	111.588
H9	C3	H10	107.094	H11	C4	H12	107.094
H13	C5	H14	107.094	H15	C6	H16	107.094
H17	C7	H18	107.094	H19	C8	H20	107.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: CID/6-31G*

States and conformations

	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: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)