CCCBDB calculation results Page

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

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-344.220515
Energy at 298.15K
Nuclear repulsion energy	424.483437

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3087	2921	0.00
2	A₁'	1565	1482	0.00
3	A₁'	1411	1335	0.00
4	A₁'	1021	967	0.00
5	A₁'	840	795	0.00
6	A₁'	621	588	0.00
7	A₁"	3112	2946	0.00
8	A₁"	1296	1227	0.00
9	A₁"	1044	988	0.00
10	A₁"	24i	23i	0.00
11	A₂'	3131	2963	0.00
12	A₂'	1221	1156	0.00
13	A₂'	829	785	0.00
14	A₂"	3075	2910	95.11
15	A₂"	1551	1468	4.15
16	A₂"	1421	1345	4.38
17	A₂"	1018	963	21.72
18	A₂"	795	753	66.33
19	E'	3138	2970	77.45
19	E'	3138	2970	77.45
20	E'	3080	2915	86.23
20	E'	3080	2915	86.23
21	E'	1551	1468	8.93
21	E'	1551	1468	8.93
22	E'	1392	1317	9.88
22	E'	1392	1317	9.88
23	E'	1371	1298	1.82
23	E'	1371	1298	1.82
24	E'	1140	1079	35.80
24	E'	1140	1079	35.80
25	E'	941	891	5.88
25	E'	941	891	5.88
26	E'	856	810	4.10
26	E'	856	810	4.10
27	E'	439	416	0.05
27	E'	439	416	0.05
28	E"	3116	2949	0.00
28	E"	3116	2949	0.00
29	E"	3072	2907	0.00
29	E"	3072	2907	0.00
30	E"	1537	1455	0.00
30	E"	1537	1455	0.00
31	E"	1386	1312	0.00
31	E"	1386	1312	0.00
32	E"	1357	1284	0.00
32	E"	1357	1284	0.00
33	E"	1243	1177	0.00
33	E"	1243	1177	0.00
34	E"	1079	1022	0.00
34	E"	1079	1022	0.00
35	E"	598	566	0.00
35	E"	598	566	0.00
36	E"	335	317	0.00
36	E"	335	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41136.4 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 38935.6 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 CCD/6-31G*

A	B	C
0.08885	0.08343	0.08343

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

Geometric Data calculated at CCD/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.000	1.380	0.778
C4	1.195	-0.690	0.778
C5	-1.195	-0.690	0.778
C6	0.000	1.380	-0.778
C7	-1.195	-0.690	-0.778
C8	1.195	-0.690	-0.778
H9	0.884	1.890	1.183
H10	-0.884	1.890	1.183
H11	1.195	-1.710	1.183
H12	2.079	-0.180	1.183
H13	-2.079	-0.180	1.183
H14	-1.195	-1.710	1.183
H15	-0.884	1.890	-1.183
H16	0.884	1.890	-1.183
H17	-1.195	-1.710	-1.183
H18	-2.079	-0.180	-1.183
H19	2.079	-0.180	-1.183
H20	1.195	-1.710	-1.183

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		2.5803	1.4717	1.4717	1.4717	2.4866	2.4866	2.4866	2.0892	2.0892	2.0892	2.0892	2.0892	2.0892	3.2361	3.2361	3.2361	3.2361	3.2361	3.2361
N2	2.5803		2.4866	2.4866	2.4866	1.4717	1.4717	1.4717	3.2361	3.2361	3.2361	3.2361	3.2361	3.2361	2.0892	2.0892	2.0892	2.0892	2.0892	2.0892
C3	1.4717	2.4866		2.3899	2.3899	1.5569	2.8523	2.8523	1.0978	1.0978	3.3379	2.6302	2.6302	3.3379	2.2114	2.2114	3.8505	3.2562	3.2562	3.8505
C4	1.4717	2.4866	2.3899		2.3899	2.8523	2.8523	1.5569	2.6302	3.3379	1.0978	1.0978	3.3379	2.6302	3.8505	3.2562	3.2562	3.8505	2.2114	2.2114
C5	1.4717	2.4866	2.3899	2.3899		2.8523	1.5569	2.8523	3.3379	2.6302	2.6302	3.3379	1.0978	1.0978	3.2562	3.8505	2.2114	2.2114	3.8505	3.2562
C6	2.4866	1.4717	1.5569	2.8523	2.8523		2.3899	2.3899	2.2114	2.2114	3.8505	3.2562	3.2562	3.8505	1.0978	1.0978	3.3379	2.6302	2.6302	3.3379
C7	2.4866	1.4717	2.8523	2.8523	1.5569	2.3899		2.3899	3.8505	3.2562	3.2562	3.8505	2.2114	2.2114	2.6302	3.3379	1.0978	1.0978	3.3379	2.6302
C8	2.4866	1.4717	2.8523	1.5569	2.8523	2.3899	2.3899		3.2562	3.8505	2.2114	2.2114	3.8505	3.2562	3.3379	2.6302	2.6302	3.3379	1.0978	1.0978
H9	2.0892	3.2361	1.0978	2.6302	3.3379	2.2114	3.8505	3.2562		1.7671	3.6139	2.3903	3.6139	4.1574	2.9538	2.3669	4.7840	4.3200	3.3639	4.3200
H10	2.0892	3.2361	1.0978	3.3379	2.6302	2.2114	3.2562	3.8505	1.7671		4.1574	3.6139	2.3903	3.6139	2.3669	2.9538	4.3200	3.3639	4.3200	4.7840
H11	2.0892	3.2361	3.3379	1.0978	2.6302	3.8505	3.2562	2.2114	3.6139	4.1574		1.7671	3.6139	2.3903	4.7840	4.3200	3.3639	4.3200	2.9538	2.3669
H12	2.0892	3.2361	2.6302	1.0978	3.3379	3.2562	3.8505	2.2114	2.3903	3.6139	1.7671		4.1574	3.6139	4.3200	3.3639	4.3200	4.7840	2.3669	2.9538
H13	2.0892	3.2361	2.6302	3.3379	1.0978	3.2562	2.2114	3.8505	3.6139	2.3903	3.6139	4.1574		1.7671	3.3639	4.3200	2.9538	2.3669	4.7840	4.3200
H14	2.0892	3.2361	3.3379	2.6302	1.0978	3.8505	2.2114	3.2562	4.1574	3.6139	2.3903	3.6139	1.7671		4.3200	4.7840	2.3669	2.9538	4.3200	3.3639
H15	3.2361	2.0892	2.2114	3.8505	3.2562	1.0978	2.6302	3.3379	2.9538	2.3669	4.7840	4.3200	3.3639	4.3200		1.7671	3.6139	2.3903	3.6139	4.1574
H16	3.2361	2.0892	2.2114	3.2562	3.8505	1.0978	3.3379	2.6302	2.3669	2.9538	4.3200	3.3639	4.3200	4.7840	1.7671		4.1574	3.6139	2.3903	3.6139
H17	3.2361	2.0892	3.8505	3.2562	2.2114	3.3379	1.0978	2.6302	4.7840	4.3200	3.3639	4.3200	2.9538	2.3669	3.6139	4.1574		1.7671	3.6139	2.3903
H18	3.2361	2.0892	3.2562	3.8505	2.2114	2.6302	1.0978	3.3379	4.3200	3.3639	4.3200	4.7840	2.3669	2.9538	2.3903	3.6139	1.7671		4.1574	3.6139
H19	3.2361	2.0892	3.2562	2.2114	3.8505	2.6302	3.3379	1.0978	3.3639	4.3200	2.9538	2.3669	4.7840	4.3200	3.6139	2.3903	3.6139	4.1574		1.7671
H20	3.2361	2.0892	3.8505	2.2114	3.2562	3.3379	2.6302	1.0978	4.3200	4.7840	2.3669	2.9538	4.3200	3.3639	4.1574	3.6139	2.3903	3.6139	1.7671

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.346	N1	C3	H9	107.915
N1	C3	H10	107.915	N1	C4	C8	110.346
N1	C4	H11	107.915	N1	C4	H12	107.915
N1	C5	C7	110.346	N1	C5	H13	107.915
N1	C5	H14	107.915	N2	C6	C3	110.346
N2	C6	H15	107.915	N2	C6	H16	107.915
N2	C7	C5	110.346	N2	C7	H17	107.915
N2	C7	H18	107.915	N2	C8	C4	110.346
N2	C8	H19	107.915	N2	C8	H20	107.915
C3	N1	C4	108.582	C3	N1	C5	108.582
C3	C6	H15	111.649	C3	C6	H16	111.649
C4	N1	C5	108.582	C4	C8	H19	111.649
C4	C8	H20	111.650	C5	C6	H15	101.626
C5	C6	H16	151.151	C6	N2	C7	108.582
C6	N2	C8	108.582	C6	C3	H9	111.649
C6	C3	H10	111.649	C7	N2	C8	108.582
C7	C5	H13	111.649	C7	C5	H14	111.650
C8	C4	H11	111.650	C8	C4	H12	111.649
H9	C3	H10	107.192	H11	C4	H12	107.192
H13	C5	H14	107.192	H15	C6	H16	107.192
H17	C7	H18	107.192	H19	C8	H20	107.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-344.220517
Energy at 298.15K	-344.237686
HF Energy	-343.049905
Nuclear repulsion energy	424.550614

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2946	0.00
2	A₁	3087	2922	0.00
3	A₁	1565	1482	0.00
4	A₁	1411	1335	0.00
5	A₁	1296	1227	0.00
6	A₁	1045	989	0.00
7	A₁	1021	966	0.00
8	A₁	840	795	0.00
9	A₁	621	587	0.00
10	A₁	32	31	0.00
11	A₂	3131	2963	0.20
12	A₂	3075	2910	94.26
13	A₂	1551	1468	4.10
14	A₂	1421	1345	4.28
15	A₂	1221	1155	0.00
16	A₂	1019	964	21.77
17	A₂	829	785	1.47
18	A₂	794	752	64.66
19	E	3138	2970	76.82
19	E	3138	2970	76.82
20	E	3116	2949	0.42
20	E	3116	2949	0.42
21	E	3080	2915	86.22
21	E	3080	2915	86.22
22	E	3072	2907	0.15
22	E	3072	2907	0.15
23	E	1551	1468	8.91
23	E	1551	1468	8.91
24	E	1537	1455	0.04
24	E	1537	1455	0.04
25	E	1391	1317	9.70
25	E	1391	1317	9.70
26	E	1387	1313	0.14
26	E	1387	1313	0.14
27	E	1371	1298	1.75
27	E	1371	1298	1.75
28	E	1355	1283	0.17
28	E	1355	1283	0.17
29	E	1243	1177	0.05
29	E	1243	1177	0.05
30	E	1140	1079	35.72
30	E	1140	1079	35.72
31	E	1080	1022	0.01
31	E	1080	1022	0.01
32	E	941	891	5.92
32	E	941	891	5.92
33	E	856	810	4.03
33	E	856	810	4.03
34	E	597	565	0.01
34	E	597	565	0.01
35	E	439	415	0.06
35	E	439	415	0.06
36	E	335	317	0.00
36	E	335	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41164.8 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 38962.5 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 CCD/6-31G*

A	B	C
0.08886	0.08348	0.08348

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

Geometric Data calculated at CCD/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.029	1.379	0.778
C4	1.180	-0.715	0.778
C5	-1.209	-0.665	0.778
C6	-0.029	1.379	-0.778
C7	-1.180	-0.715	-0.778
C8	1.209	-0.665	-0.778
H9	0.946	1.855	1.148
H10	-0.819	1.923	1.215
H11	1.134	-1.747	1.148
H12	2.075	-0.253	1.215
H13	-2.080	-0.108	1.148
H14	-1.256	-1.671	1.215
H15	-0.946	1.855	-1.148
H16	0.819	1.923	-1.215
H17	-1.134	-1.747	-1.148
H18	-2.075	-0.253	-1.215
H19	2.080	-0.108	-1.148
H20	1.256	-1.671	-1.215

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		2.5804	1.4718	1.4718	1.4718	2.4860	2.4860	2.4860	2.0873	2.0917	2.0873	2.0917	2.0873	2.0917	3.2068	3.2629	3.2068	3.2629	3.2068	3.2629
N2	2.5804		2.4860	2.4860	2.4860	1.4718	1.4718	1.4718	3.2068	3.2629	3.2068	3.2629	3.2068	3.2629	2.0873	2.0917	2.0873	2.0917	2.0873	2.0917
C3	1.4718	2.4860		2.3897	2.3897	1.5567	2.8750	2.8270	1.0978	1.0978	3.3364	2.6538	2.6069	3.3385	2.2106	2.2118	3.8516	3.3258	3.1829	3.8448
C4	1.4718	2.4860	2.3897		2.3897	2.8750	2.8270	1.5567	2.6069	3.3385	1.0978	1.0978	3.3364	2.6538	3.8516	3.3258	3.1829	3.8448	2.2106	2.2118
C5	1.4718	2.4860	2.3897	2.3897		2.8270	1.5567	2.8750	3.3364	2.6538	2.6069	3.3385	1.0978	1.0978	3.1829	3.8448	2.2106	2.2118	3.8516	3.3258
C6	2.4860	1.4718	1.5567	2.8750	2.8270		2.3897	2.3897	2.2106	2.2118	3.8516	3.3258	3.1829	3.8448	1.0978	1.0978	3.3364	2.6538	2.6069	3.3385
C7	2.4860	1.4718	2.8750	2.8270	1.5567	2.3897		2.3897	3.8516	3.3258	3.1829	3.8448	2.2106	2.2118	2.6069	3.3385	1.0978	1.0978	3.3364	2.6538
C8	2.4860	1.4718	2.8270	1.5567	2.8750	2.3897	2.3897		3.1829	3.8448	2.2106	2.2118	3.8516	3.3258	3.3364	2.6538	2.6069	3.3385	1.0978	1.0978
H9	2.0873	3.2068	1.0978	2.6069	3.3364	2.2106	3.8516	3.1829		1.7672	3.6070	2.3923	3.6070	4.1578	2.9756	2.3679	4.7514	4.3768	3.2276	4.2562
H10	2.0917	3.2629	1.0978	3.3385	2.6538	2.2118	3.3258	3.8448	1.7672		4.1578	3.6206	2.3923	3.6206	2.3679	2.9304	4.3768	3.4957	4.2562	4.8093
H11	2.0873	3.2068	3.3364	1.0978	2.6069	3.8516	3.1829	2.2106	3.6070	4.1578		1.7672	3.6070	2.3923	4.7514	4.3768	3.2276	4.2562	2.9756	2.3679
H12	2.0917	3.2629	2.6538	1.0978	3.3385	3.3258	3.8448	2.2118	2.3923	3.6206	1.7672		4.1578	3.6206	4.3768	3.4957	4.2562	4.8093	2.3679	2.9304
H13	2.0873	3.2068	2.6069	3.3364	1.0978	3.1829	2.2106	3.8516	3.6070	2.3923	3.6070	4.1578		1.7672	3.2276	4.2562	2.9756	2.3679	4.7514	4.3768
H14	2.0917	3.2629	3.3385	2.6538	1.0978	3.8448	2.2118	3.3258	4.1578	3.6206	2.3923	3.6206	1.7672		4.2562	4.8093	2.3679	2.9304	4.3768	3.4957
H15	3.2068	2.0873	2.2106	3.8516	3.1829	1.0978	2.6069	3.3364	2.9756	2.3679	4.7514	4.3768	3.2276	4.2562		1.7672	3.6070	2.3923	3.6070	4.1578
H16	3.2629	2.0917	2.2118	3.3258	3.8448	1.0978	3.3385	2.6538	2.3679	2.9304	4.3768	3.4957	4.2562	4.8093	1.7672		4.1578	3.6206	2.3923	3.6206
H17	3.2068	2.0873	3.8516	3.1829	2.2106	3.3364	1.0978	2.6069	4.7514	4.3768	3.2276	4.2562	2.9756	2.3679	3.6070	4.1578		1.7672	3.6070	2.3923
H18	3.2629	2.0917	3.3258	3.8448	2.2118	2.6538	1.0978	3.3385	4.3768	3.4957	4.2562	4.8093	2.3679	2.9304	2.3923	3.6206	1.7672		4.1578	3.6206
H19	3.2068	2.0873	3.1829	2.2106	3.8516	2.6069	3.3364	1.0978	3.2276	4.2562	2.9756	2.3679	4.7514	4.3768	3.6070	2.3923	3.6070	4.1578		1.7672
H20	3.2629	2.0917	3.8448	2.2118	3.3258	3.3385	2.6538	1.0978	4.2562	4.8093	2.3679	2.9304	4.3768	3.4957	4.1578	3.6206	2.3923	3.6206	1.7672

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.315	N1	C3	H9	107.760
N1	C3	H10	108.104	N1	C4	C8	110.315
N1	C4	H11	107.760	N1	C4	H12	108.104
N1	C5	C7	110.316	N1	C5	H13	107.760
N1	C5	H14	108.104	N2	C6	C3	110.315
N2	C6	H15	107.760	N2	C6	H16	108.104
N2	C7	C5	110.315	N2	C7	H17	107.760
N2	C7	H18	108.104	N2	C8	C4	110.316
N2	C8	H19	107.760	N2	C8	H20	108.104
C3	N1	C4	108.554	C3	N1	C5	108.554
C3	C6	H15	111.599	C3	C6	H16	111.697
C4	N1	C5	108.554	C4	C8	H19	111.599
C4	C8	H20	111.697	C5	C6	H15	98.650
C5	C6	H16	154.131	C6	N2	C7	108.554
C6	N2	C8	108.554	C6	C3	H9	111.599
C6	C3	H10	111.697	C7	N2	C8	108.554
C7	C5	H13	111.599	C7	C5	H14	111.697
C8	C4	H11	111.599	C8	C4	H12	111.697
H9	C3	H10	107.192	H11	C4	H12	107.192
H13	C5	H14	107.192	H15	C6	H16	107.192
H17	C7	H18	107.192	H19	C8	H20	107.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)