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 MP2/6-31+G**

	hartrees
Energy at 0K	-344.270845
Energy at 298.15K
Nuclear repulsion energy	425.056624

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3117	2931	0.00
2	A₁'	1534	1443	0.00
3	A₁'	1386	1304	0.00
4	A₁'	1006	946	0.00
5	A₁'	826	777	0.00
6	A₁'	607	571	0.00
7	A₁"	3161	2973	0.00
8	A₁"	1281	1205	0.00
9	A₁"	1028	967	0.00
10	A₁"	67i	63i	0.00
11	A₂'	3181	2992	0.00
12	A₂'	1207	1136	0.00
13	A₂'	821	773	0.00
14	A₂"	3106	2922	86.85
15	A₂"	1521	1430	6.51
16	A₂"	1402	1318	7.43
17	A₂"	998	939	15.82
18	A₂"	778	732	73.81
19	E'	3186	2997	78.12
19	E'	3186	2997	78.12
20	E'	3114	2929	115.33
20	E'	3114	2929	115.33
21	E'	1524	1434	9.34
21	E'	1524	1434	9.34
22	E'	1373	1291	14.20
22	E'	1373	1291	14.20
23	E'	1354	1274	0.21
23	E'	1354	1274	0.21
24	E'	1119	1052	38.20
24	E'	1119	1052	38.20
25	E'	930	874	6.69
25	E'	930	874	6.69
26	E'	844	794	2.83
26	E'	844	794	2.83
27	E'	424	398	0.01
27	E'	424	398	0.01
28	E"	3162	2975	0.00
28	E"	3162	2975	0.00
29	E"	3106	2921	0.00
29	E"	3106	2921	0.00
30	E"	1508	1419	0.00
30	E"	1508	1419	0.00
31	E"	1364	1283	0.00
31	E"	1364	1283	0.00
32	E"	1342	1262	0.00
32	E"	1342	1262	0.00
33	E"	1221	1148	0.00
33	E"	1221	1148	0.00
34	E"	1066	1002	0.00
34	E"	1066	1002	0.00
35	E"	581	547	0.00
35	E"	581	547	0.00
36	E"	322	303	0.00
36	E"	322	303	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40983.5 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 38549.1 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 MP2/6-31+G**

A	B	C
0.08898	0.08364	0.08364

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

Geometric Data calculated at MP2/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
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	0.882	1.884	1.180
H10	-0.882	1.884	1.180
H11	1.191	-1.706	1.180
H12	2.073	-0.178	1.180
H13	-2.073	-0.178	1.180
H14	-1.191	-1.706	1.180
H15	-0.882	1.884	-1.180
H16	0.882	1.884	-1.180
H17	-1.191	-1.706	-1.180
H18	-2.073	-0.178	-1.180
H19	2.073	-0.178	-1.180
H20	1.191	-1.706	-1.180

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		2.5756	1.4713	1.4713	1.4713	2.4841	2.4841	2.4841	2.0831	2.0831	2.0831	2.0831	2.0831	2.0831	3.2275	3.2275	3.2275	3.2275	3.2275	3.2275
N2	2.5756		2.4841	2.4841	2.4841	1.4713	1.4713	1.4713	3.2275	3.2275	3.2275	3.2275	3.2275	3.2275	2.0831	2.0831	2.0831	2.0831	2.0831	2.0831
C3	1.4713	2.4841		2.3903	2.3903	1.5553	2.8518	2.8518	1.0926	1.0926	3.3320	2.6240	2.6240	3.3320	2.2054	2.2054	3.8435	3.2489	3.2489	3.8435
C4	1.4713	2.4841	2.3903		2.3903	2.8518	2.8518	1.5553	2.6240	3.3320	1.0926	1.0926	3.3320	2.6240	3.8435	3.2489	3.2489	3.8435	2.2054	2.2054
C5	1.4713	2.4841	2.3903	2.3903		2.8518	1.5553	2.8518	3.3320	2.6240	2.6240	3.3320	1.0926	1.0926	3.2489	3.8435	2.2054	2.2054	3.8435	3.2489
C6	2.4841	1.4713	1.5553	2.8518	2.8518		2.3903	2.3903	2.2054	2.2054	3.8435	3.2489	3.2489	3.8435	1.0926	1.0926	3.3320	2.6240	2.6240	3.3320
C7	2.4841	1.4713	2.8518	2.8518	1.5553	2.3903		2.3903	3.8435	3.2489	3.2489	3.8435	2.2054	2.2054	2.6240	3.3320	1.0926	1.0926	3.3320	2.6240
C8	2.4841	1.4713	2.8518	1.5553	2.8518	2.3903	2.3903		3.2489	3.8435	2.2054	2.2054	3.8435	3.2489	3.3320	2.6240	2.6240	3.3320	1.0926	1.0926
H9	2.0831	3.2275	1.0926	2.6240	3.3320	2.2054	3.8435	3.2489		1.7641	3.6032	2.3812	3.6032	4.1453	2.9463	2.3597	4.7699	4.3071	3.3524	4.3071
H10	2.0831	3.2275	1.0926	3.3320	2.6240	2.2054	3.2489	3.8435	1.7641		4.1453	3.6032	2.3812	3.6032	2.3597	2.9463	4.3071	3.3524	4.3071	4.7699
H11	2.0831	3.2275	3.3320	1.0926	2.6240	3.8435	3.2489	2.2054	3.6032	4.1453		1.7641	3.6032	2.3812	4.7699	4.3071	3.3524	4.3071	2.9463	2.3597
H12	2.0831	3.2275	2.6240	1.0926	3.3320	3.2489	3.8435	2.2054	2.3812	3.6032	1.7641		4.1453	3.6032	4.3071	3.3524	4.3071	4.7699	2.3597	2.9463
H13	2.0831	3.2275	2.6240	3.3320	1.0926	3.2489	2.2054	3.8435	3.6032	2.3812	3.6032	4.1453		1.7641	3.3524	4.3071	2.9463	2.3597	4.7699	4.3071
H14	2.0831	3.2275	3.3320	2.6240	1.0926	3.8435	2.2054	3.2489	4.1453	3.6032	2.3812	3.6032	1.7641		4.3071	4.7699	2.3597	2.9463	4.3071	3.3524
H15	3.2275	2.0831	2.2054	3.8435	3.2489	1.0926	2.6240	3.3320	2.9463	2.3597	4.7699	4.3071	3.3524	4.3071		1.7641	3.6032	2.3812	3.6032	4.1453
H16	3.2275	2.0831	2.2054	3.2489	3.8435	1.0926	3.3320	2.6240	2.3597	2.9463	4.3071	3.3524	4.3071	4.7699	1.7641		4.1453	3.6032	2.3812	3.6032
H17	3.2275	2.0831	3.8435	3.2489	2.2054	3.3320	1.0926	2.6240	4.7699	4.3071	3.3524	4.3071	2.9463	2.3597	3.6032	4.1453		1.7641	3.6032	2.3812
H18	3.2275	2.0831	3.2489	3.8435	2.2054	2.6240	1.0926	3.3320	4.3071	3.3524	4.3071	4.7699	2.3597	2.9463	2.3812	3.6032	1.7641		4.1453	3.6032
H19	3.2275	2.0831	3.2489	2.2054	3.8435	2.6240	3.3320	1.0926	3.3524	4.3071	2.9463	2.3597	4.7699	4.3071	3.6032	2.3812	3.6032	4.1453		1.7641
H20	3.2275	2.0831	3.8435	2.2054	3.2489	3.3320	2.6240	1.0926	4.3071	4.7699	2.3597	2.9463	4.3071	3.3524	4.1453	3.6032	2.3812	3.6032	1.7641

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.287	N1	C3	H9	107.760
N1	C3	H10	107.760	N1	C4	C8	110.287
N1	C4	H11	107.760	N1	C4	H12	107.760
N1	C5	C7	110.287	N1	C5	H13	107.760
N1	C5	H14	107.760	N2	C6	C3	110.287
N2	C6	H15	107.760	N2	C6	H16	107.760
N2	C7	C5	110.287	N2	C7	H17	107.760
N2	C7	H18	107.760	N2	C8	C4	110.287
N2	C8	H19	107.760	N2	C8	H20	107.760
C3	N1	C4	108.643	C3	N1	C5	108.643
C3	C6	H15	111.598	C3	C6	H16	111.598
C4	N1	C5	108.643	C4	C8	H19	111.598
C4	C8	H20	111.598	C5	C6	H15	101.377
C5	C6	H16	150.918	C6	N2	C7	108.643
C6	N2	C8	108.643	C6	C3	H9	111.598
C6	C3	H10	111.598	C7	N2	C8	108.643
C7	C5	H13	111.598	C7	C5	H14	111.598
C8	C4	H11	111.598	C8	C4	H12	111.598
H9	C3	H10	107.665	H11	C4	H12	107.665
H13	C5	H14	107.665	H15	C6	H16	107.665
H17	C7	H18	107.665	H19	C8	H20	107.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-344.270984
Energy at 298.15K	-344.288170
HF Energy	-343.073091
Nuclear repulsion energy	425.488217

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	2973	0.00
2	A₁	3116	2931	0.00
3	A₁	1537	1446	0.00
4	A₁	1386	1304	0.00
5	A₁	1279	1203	0.00
6	A₁	1036	975	0.00
7	A₁	1004	944	0.00
8	A₁	827	778	0.00
9	A₁	605	569	0.00
10	A₁	92	87	0.00
11	A₂	3180	2991	1.02
12	A₂	3106	2922	81.99
13	A₂	1524	1434	6.08
14	A₂	1403	1320	6.48
15	A₂	1205	1133	0.00
16	A₂	1004	944	16.02
17	A₂	820	771	8.32
18	A₂	773	727	63.94
19	E	3185	2996	75.51
19	E	3185	2996	75.51
20	E	3162	2974	2.97
20	E	3162	2974	2.97
21	E	3113	2928	112.62
21	E	3113	2928	112.62
22	E	3106	2922	1.25
22	E	3106	2922	1.25
23	E	1526	1435	8.87
23	E	1526	1435	8.87
24	E	1513	1423	0.32
24	E	1513	1423	0.32
25	E	1372	1291	4.20
25	E	1372	1291	4.20
26	E	1368	1287	9.34
26	E	1368	1287	9.34
27	E	1356	1276	0.79
27	E	1356	1276	0.79
28	E	1331	1252	0.47
28	E	1331	1252	0.47
29	E	1223	1151	0.29
29	E	1223	1151	0.29
30	E	1116	1050	37.53
30	E	1116	1050	37.53
31	E	1068	1004	0.04
31	E	1068	1004	0.04
32	E	930	875	6.92
32	E	930	875	6.92
33	E	847	797	2.66
33	E	847	797	2.66
34	E	581	546	0.04
34	E	581	546	0.04
35	E	423	398	0.02
35	E	423	398	0.02
36	E	327	308	0.00
36	E	327	308	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41075.2 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 38635.4 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 MP2/6-31+G**

A	B	C
0.08909	0.08397	0.08397

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

Geometric Data calculated at MP2/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	0.075	1.377	0.773
C4	1.155	-0.754	0.773
C5	-1.230	-0.623	0.773
C6	-0.075	1.377	-0.773
C7	-1.155	-0.754	-0.773
C8	1.230	-0.623	-0.773
H9	1.039	1.789	1.081
H10	-0.707	1.968	1.256
H11	1.030	-1.795	1.081
H12	2.058	-0.372	1.256
H13	-2.069	0.006	1.081
H14	-1.351	-1.596	1.256
H15	-1.039	1.789	-1.081
H16	0.707	1.968	-1.256
H17	-1.030	-1.795	-1.081
H18	-2.058	-0.372	-1.256
H19	2.069	0.006	-1.081
H20	1.351	-1.596	-1.256

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		2.5776	1.4721	1.4721	1.4721	2.4805	2.4805	2.4805	2.0794	2.0914	2.0794	2.0914	2.0794	2.0914	3.1459	3.2935	3.1459	3.2935	3.1459	3.2935
N2	2.5776		2.4805	2.4805	2.4805	1.4721	1.4721	1.4721	3.1459	3.2935	3.1459	3.2935	3.1459	3.2935	2.0794	2.0914	2.0794	2.0914	2.0794	2.0914
C3	1.4721	2.4805		2.3883	2.3883	1.5536	2.9056	2.7793	1.0927	1.0927	3.3262	2.6873	2.5638	3.3325	2.2023	2.2055	3.8362	3.4242	3.0484	3.8186
C4	1.4721	2.4805	2.3883		2.3883	2.9056	2.7793	1.5536	2.5638	3.3325	1.0927	1.0927	3.3262	2.6873	3.8362	3.4242	3.0484	3.8186	2.2023	2.2055
C5	1.4721	2.4805	2.3883	2.3883		2.7793	1.5536	2.9056	3.3262	2.6873	2.5638	3.3325	1.0927	1.0927	3.0484	3.8186	2.2023	2.2055	3.8362	3.4242
C6	2.4805	1.4721	1.5536	2.9056	2.7793		2.3883	2.3883	2.2023	2.2055	3.8362	3.4242	3.0484	3.8186	1.0927	1.0927	3.3262	2.6873	2.5638	3.3325
C7	2.4805	1.4721	2.9056	2.7793	1.5536	2.3883		2.3883	3.8362	3.4242	3.0484	3.8186	2.2023	2.2055	2.5638	3.3325	1.0927	1.0927	3.3262	2.6873
C8	2.4805	1.4721	2.7793	1.5536	2.9056	2.3883	2.3883		3.0484	3.8186	2.2023	2.2055	3.8362	3.4242	3.3262	2.6873	2.5638	3.3325	1.0927	1.0927
H9	2.0794	3.1459	1.0927	2.5638	3.3262	2.2023	3.8362	3.0484		1.7638	3.5836	2.3954	3.5836	4.1477	2.9992	2.3670	4.6688	4.4410	2.9857	4.1250
H10	2.0914	3.2935	1.0927	3.3325	2.6873	2.2055	3.4242	3.8186	1.7638		4.1477	3.6220	2.3954	3.6220	2.3670	2.8816	4.4410	3.6890	4.1250	4.8213
H11	2.0794	3.1459	3.3262	1.0927	2.5638	3.8362	3.0484	2.2023	3.5836	4.1477		1.7638	3.5836	2.3954	4.6688	4.4410	2.9858	4.1250	2.9992	2.3670
H12	2.0914	3.2935	2.6873	1.0927	3.3325	3.4242	3.8186	2.2055	2.3954	3.6220	1.7638		4.1477	3.6220	4.4410	3.6890	4.1250	4.8213	2.3670	2.8816
H13	2.0794	3.1459	2.5638	3.3262	1.0927	3.0484	2.2023	3.8362	3.5836	2.3954	3.5836	4.1477		1.7638	2.9857	4.1250	2.9992	2.3670	4.6687	4.4410
H14	2.0914	3.2935	3.3325	2.6873	1.0927	3.8186	2.2055	3.4242	4.1477	3.6220	2.3954	3.6220	1.7638		4.1250	4.8213	2.3670	2.8816	4.4410	3.6890
H15	3.1459	2.0794	2.2023	3.8362	3.0484	1.0927	2.5638	3.3262	2.9992	2.3670	4.6688	4.4410	2.9857	4.1250		1.7638	3.5836	2.3954	3.5836	4.1477
H16	3.2935	2.0914	2.2055	3.4242	3.8186	1.0927	3.3325	2.6873	2.3670	2.8816	4.4410	3.6890	4.1250	4.8213	1.7638		4.1477	3.6220	2.3954	3.6220
H17	3.1459	2.0794	3.8362	3.0484	2.2023	3.3262	1.0927	2.5638	4.6688	4.4410	2.9858	4.1250	2.9992	2.3670	3.5836	4.1477		1.7638	3.5836	2.3954
H18	3.2935	2.0914	3.4242	3.8186	2.2055	2.6873	1.0927	3.3325	4.4410	3.6890	4.1250	4.8213	2.3670	2.8816	2.3954	3.6220	1.7638		4.1477	3.6220
H19	3.1459	2.0794	3.0484	2.2023	3.8362	2.5638	3.3262	1.0927	2.9857	4.1250	2.9992	2.3670	4.6687	4.4410	3.5836	2.3954	3.5836	4.1477		1.7638
H20	3.2935	2.0914	3.8186	2.2055	3.4242	3.3325	2.6873	1.0927	4.1250	4.8213	2.3670	2.8816	4.4410	3.6890	4.1477	3.6220	2.3954	3.6220	1.7638

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.101	N1	C3	H9	107.411
N1	C3	H10	108.354	N1	C4	C8	110.101
N1	C4	H11	107.411	N1	C4	H12	108.354
N1	C5	C7	110.101	N1	C5	H13	107.411
N1	C5	H14	108.354	N2	C6	C3	110.101
N2	C6	H15	107.411	N2	C6	H16	108.354
N2	C7	C5	110.101	N2	C7	H17	107.411
N2	C7	H18	108.354	N2	C8	C4	110.101
N2	C8	H19	107.411	N2	C8	H20	108.354
C3	N1	C4	108.418	C3	N1	C5	108.418
C3	C6	H15	111.465	C3	C6	H16	111.721
C4	N1	C5	108.419	C4	C8	H19	111.465
C4	C8	H20	111.721	C5	C6	H15	93.533
C5	C6	H16	158.819	C6	N2	C7	108.418
C6	N2	C8	108.418	C6	C3	H9	111.465
C6	C3	H10	111.721	C7	N2	C8	108.419
C7	C5	H13	111.465	C7	C5	H14	111.721
C8	C4	H11	111.465	C8	C4	H12	111.721
H9	C3	H10	107.628	H11	C4	H12	107.628
H13	C5	H14	107.628	H15	C6	H16	107.628
H17	C7	H18	107.628	H19	C8	H20	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)