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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-345.386222
Energy at 298.15K	-345.403227
HF Energy	-345.386222
Nuclear repulsion energy	424.109994

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3031	2925	0.00
2	A₁'	1503	1450	0.00
3	A₁'	1356	1308	0.00
4	A₁'	961	928	0.00
5	A₁'	809	780	0.00
6	A₁'	592	572	0.00
7	A₁"	3056	2949	0.00
8	A₁"	1264	1219	0.00
9	A₁"	1018	982	0.00
10	A₁"	90	87	0.00
11	A₂'	3077	2970	0.00
12	A₂'	1187	1146	0.00
13	A₂'	798	770	0.00
14	A₂"	3016	2911	125.37
15	A₂"	1496	1444	1.95
16	A₂"	1383	1335	10.99
17	A₂"	988	954	20.58
18	A₂"	762	736	57.45
19	E'	3084	2976	96.52
19	E'	3084	2976	96.56
20	E'	3024	2919	122.24
20	E'	3024	2919	122.10
21	E'	1495	1443	5.13
21	E'	1495	1443	5.15
22	E'	1351	1303	8.63
22	E'	1351	1303	8.63
23	E'	1323	1277	0.07
23	E'	1323	1277	0.07
24	E'	1075	1038	39.86
24	E'	1075	1038	39.86
25	E'	896	865	3.28
25	E'	896	865	3.28
26	E'	816	788	3.23
26	E'	816	788	3.23
27	E'	402	388	0.00
27	E'	402	388	0.00
28	E"	3058	2951	0.00
28	E"	3058	2951	0.00
29	E"	3015	2910	0.00
29	E"	3015	2910	0.00
30	E"	1485	1433	0.00
30	E"	1485	1433	0.00
31	E"	1342	1295	0.00
31	E"	1342	1295	0.00
32	E"	1324	1278	0.00
32	E"	1324	1278	0.00
33	E"	1203	1160	0.00
33	E"	1202	1160	0.00
34	E"	1039	1003	0.00
34	E"	1039	1003	0.00
35	E"	573	553	0.00
35	E"	573	553	0.00
36	E"	319	308	0.00
36	E"	319	308	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40016.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 38615.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.08866	0.08323	0.08323

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

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	1.382	0.783
C4	1.196	-0.691	0.783
C5	-1.196	-0.691	0.783
C6	0.000	1.382	-0.783
C7	-1.196	-0.691	-0.783
C8	1.196	-0.691	-0.783
H9	0.884	1.890	1.185
H10	-0.884	1.890	1.185
H11	1.195	-1.710	1.185
H12	2.079	-0.179	1.185
H13	-2.079	-0.179	1.185
H14	-1.195	-1.710	1.185
H15	-0.884	1.890	-1.185
H16	0.884	1.890	-1.185
H17	-1.195	-1.710	-1.185
H18	-2.079	-0.179	-1.185
H19	2.079	-0.179	-1.185
H20	1.195	-1.710	-1.185

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		2.5690	1.4696	1.4696	1.4696	2.4868	2.4868	2.4868	2.0888	2.0888	2.0888	2.0888	2.0888	2.0888	3.2332	3.2332	3.2332	3.2332	3.2332	3.2332
N2	2.5690		2.4868	2.4868	2.4868	1.4696	1.4696	1.4696	3.2332	3.2332	3.2332	3.2332	3.2332	3.2332	2.0888	2.0888	2.0888	2.0888	2.0888	2.0888
C3	1.4696	2.4868		2.3929	2.3929	1.5666	2.8601	2.8601	1.0961	1.0961	3.3391	2.6305	2.6305	3.3391	2.2170	2.2170	3.8553	3.2609	3.2609	3.8553
C4	1.4696	2.4868	2.3929		2.3929	2.8601	2.8601	1.5666	2.6305	3.3391	1.0961	1.0961	3.3391	2.6305	3.8553	3.2609	3.2609	3.8553	2.2170	2.2170
C5	1.4696	2.4868	2.3929	2.3929		2.8601	1.5666	2.8601	3.3391	2.6305	2.6305	3.3391	1.0961	1.0961	3.2609	3.8553	2.2170	2.2170	3.8553	3.2609
C6	2.4868	1.4696	1.5666	2.8601	2.8601		2.3929	2.3929	2.2170	2.2170	3.8553	3.2609	3.2609	3.8553	1.0961	1.0961	3.3391	2.6305	2.6305	3.3391
C7	2.4868	1.4696	2.8601	2.8601	1.5666	2.3929		2.3929	3.8553	3.2609	3.2609	3.8553	2.2170	2.2170	2.6305	3.3391	1.0961	1.0961	3.3391	2.6305
C8	2.4868	1.4696	2.8601	1.5666	2.8601	2.3929	2.3929		3.2609	3.8553	2.2170	2.2170	3.8553	3.2609	3.3391	2.6305	2.6305	3.3391	1.0961	1.0961
H9	2.0888	3.2332	1.0961	2.6305	3.3391	2.2170	3.8553	3.2609		1.7679	3.6139	2.3896	3.6139	4.1575	2.9572	2.3707	4.7859	4.3220	3.3661	4.3220
H10	2.0888	3.2332	1.0961	3.3391	2.6305	2.2170	3.2609	3.8553	1.7679		4.1575	3.6139	2.3896	3.6139	2.3707	2.9572	4.3220	3.3661	4.3220	4.7859
H11	2.0888	3.2332	3.3391	1.0961	2.6305	3.8553	3.2609	2.2170	3.6139	4.1575		1.7679	3.6139	2.3896	4.7859	4.3220	3.3661	4.3220	2.9572	2.3707
H12	2.0888	3.2332	2.6305	1.0961	3.3391	3.2609	3.8553	2.2170	2.3896	3.6139	1.7679		4.1575	3.6139	4.3220	3.3661	4.3220	4.7859	2.3707	2.9572
H13	2.0888	3.2332	2.6305	3.3391	1.0961	3.2609	2.2170	3.8553	3.6139	2.3896	3.6139	4.1575		1.7679	3.3661	4.3220	2.9572	2.3707	4.7859	4.3220
H14	2.0888	3.2332	3.3391	2.6305	1.0961	3.8553	2.2170	3.2609	4.1575	3.6139	2.3896	3.6139	1.7679		4.3220	4.7859	2.3707	2.9572	4.3220	3.3661
H15	3.2332	2.0888	2.2170	3.8553	3.2609	1.0961	2.6305	3.3391	2.9572	2.3707	4.7859	4.3220	3.3661	4.3220		1.7679	3.6139	2.3896	3.6139	4.1575
H16	3.2332	2.0888	2.2170	3.2609	3.8553	1.0961	3.3391	2.6305	2.3707	2.9572	4.3220	3.3661	4.3220	4.7859	1.7679		4.1575	3.6139	2.3896	3.6139
H17	3.2332	2.0888	3.8553	3.2609	2.2170	3.3391	1.0961	2.6305	4.7859	4.3220	3.3661	4.3220	2.9572	2.3707	3.6139	4.1575		1.7679	3.6139	2.3896
H18	3.2332	2.0888	3.2609	3.8553	2.2170	2.6305	1.0961	3.3391	4.3220	3.3661	4.3220	4.7859	2.3707	2.9572	2.3896	3.6139	1.7679		4.1575	3.6139
H19	3.2332	2.0888	3.2609	2.2170	3.8553	2.6305	3.3391	1.0961	3.3661	4.3220	2.9572	2.3707	4.7859	4.3220	3.6139	2.3896	3.6139	4.1575		1.7679
H20	3.2332	2.0888	3.8553	2.2170	3.2609	3.3391	2.6305	1.0961	4.3220	4.7859	2.3707	2.9572	4.3220	3.3661	4.1575	3.6139	2.3896	3.6139	1.7679

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.940	N1	C3	H9	108.117
N1	C3	H10	108.117	N1	C4	C8	109.940
N1	C4	H11	108.118	N1	C4	H12	108.118
N1	C5	C7	109.940	N1	C5	H13	108.118
N1	C5	H14	108.118	N2	C6	C3	109.940
N2	C6	H15	108.117	N2	C6	H16	108.117
N2	C7	C5	109.940	N2	C7	H17	108.118
N2	C7	H18	108.118	N2	C8	C4	109.940
N2	C8	H19	108.118	N2	C8	H20	108.118
C3	N1	C4	108.998	C3	N1	C5	108.998
C3	C6	H15	111.518	C3	C6	H16	111.518
C4	N1	C5	108.998	C4	C8	H19	111.518
C4	C8	H20	111.518	C5	C6	H15	101.517
C5	C6	H16	150.967	C6	N2	C7	108.998
C6	N2	C8	108.998	C6	C3	H9	111.518
C6	C3	H10	111.518	C7	N2	C8	108.998
C7	C5	H13	111.518	C7	C5	H14	111.518
C8	C4	H11	111.518	C8	C4	H12	111.518
H9	C3	H10	107.493	H11	C4	H12	107.493
H13	C5	H14	107.493	H15	C6	H16	107.493
H17	C7	H18	107.493	H19	C8	H20	107.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-345.386209
Energy at 298.15K	-345.403186
HF Energy	-345.386209
Nuclear repulsion energy	424.177239

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2949	0.00
2	A₁	3031	2925	0.00
3	A₁	1503	1451	0.00
4	A₁	1356	1309	0.00
5	A₁	1264	1220	0.00
6	A₁	1017	982	0.00
7	A₁	962	929	0.00
8	A₁	809	781	0.00
9	A₁	592	572	0.00
10	A₁	79	76	0.00
11	A₂	3077	2969	0.00
12	A₂	3017	2911	125.50
13	A₂	1496	1444	1.92
14	A₂	1383	1335	11.11
15	A₂	1187	1145	0.00
16	A₂	988	954	20.64
17	A₂	796	768	0.00
18	A₂	763	736	57.24
19	E	3083	2975	96.53
19	E	3083	2975	96.57
20	E	3058	2951	0.00
20	E	3058	2951	0.00
21	E	3025	2919	122.13
21	E	3025	2919	122.27
22	E	3016	2910	0.00
22	E	3016	2910	0.00
23	E	1495	1443	5.17
23	E	1495	1443	5.20
24	E	1484	1432	0.00
24	E	1484	1432	0.00
25	E	1351	1303	8.66
25	E	1351	1303	8.66
26	E	1342	1295	0.00
26	E	1342	1295	0.00
27	E	1324	1278	0.00
27	E	1324	1278	0.00
28	E	1323	1277	0.06
28	E	1323	1277	0.06
29	E	1203	1161	0.00
29	E	1203	1161	0.00
30	E	1076	1038	39.64
30	E	1076	1038	39.63
31	E	1040	1003	0.01
31	E	1040	1003	0.01
32	E	897	865	3.31
32	E	897	865	3.30
33	E	816	788	3.25
33	E	816	788	3.25
34	E	573	553	0.00
34	E	573	553	0.00
35	E	401	387	0.00
35	E	401	387	0.00
36	E	316	305	0.00
36	E	316	305	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40009.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 38608.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.08872	0.08325	0.08325

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

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	-0.001	1.381	0.782
C4	1.197	-0.690	0.782
C5	-1.196	-0.691	0.782
C6	0.001	1.381	-0.782
C7	-1.197	-0.690	-0.782
C8	1.196	-0.691	-0.782
H9	0.884	1.889	1.184
H10	-0.886	1.888	1.183
H11	1.194	-1.710	1.184
H12	2.078	-0.176	1.183
H13	-2.078	-0.179	1.184
H14	-1.192	-1.711	1.183
H15	-0.884	1.889	-1.184
H16	0.886	1.888	-1.183
H17	-1.194	-1.710	-1.184
H18	-2.078	-0.176	-1.183
H19	2.078	-0.179	-1.184
H20	1.192	-1.711	-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		2.5786	1.4718	1.4718	1.4718	2.4895	2.4895	2.4895	2.0882	2.0879	2.0882	2.0879	2.0882	2.0879	3.2353	3.2342	3.2353	3.2342	3.2353	3.2342
N2	2.5786		2.4895	2.4895	2.4895	1.4718	1.4718	1.4718	3.2353	3.2342	3.2353	3.2342	3.2353	3.2342	2.0882	2.0879	2.0882	2.0879	2.0882	2.0879
C3	1.4718	2.4895		2.3928	2.3928	1.5634	2.8578	2.8587	1.0960	1.0960	3.3384	2.6282	2.6293	3.3383	2.2140	2.2140	3.8529	3.2560	3.2589	3.8530
C4	1.4718	2.4895	2.3928		2.3928	2.8578	2.8587	1.5634	2.6293	3.3383	1.0960	1.0960	3.3384	2.6282	3.8529	3.2560	3.2589	3.8530	2.2140	2.2140
C5	1.4718	2.4895	2.3928	2.3928		2.8587	1.5634	2.8578	3.3384	2.6282	2.6293	3.3383	1.0960	1.0960	3.2589	3.8530	2.2140	2.2140	3.8529	3.2560
C6	2.4895	1.4718	1.5634	2.8578	2.8587		2.3928	2.3928	2.2140	2.2140	3.8529	3.2560	3.2589	3.8530	1.0960	1.0960	3.3384	2.6282	2.6293	3.3383
C7	2.4895	1.4718	2.8578	2.8587	1.5634	2.3928		2.3928	3.8529	3.2560	3.2589	3.8530	2.2140	2.2140	2.6293	3.3383	1.0960	1.0960	3.3384	2.6282
C8	2.4895	1.4718	2.8587	1.5634	2.8578	2.3928	2.3928		3.2589	3.8530	2.2140	2.2140	3.8529	3.2560	3.3384	2.6282	2.6293	3.3383	1.0960	1.0960
H9	2.0882	3.2353	1.0960	2.6293	3.3384	2.2140	3.8529	3.2589		1.7696	3.6122	2.3859	3.6122	4.1555	2.9548	2.3670	4.7831	4.3172	3.3636	4.3197
H10	2.0879	3.2342	1.0960	3.3383	2.6282	2.2140	3.2560	3.8530	1.7696		4.1555	3.6117	2.3859	3.6117	2.3670	2.9559	4.3172	3.3581	4.3197	4.7817
H11	2.0882	3.2353	3.3384	1.0960	2.6293	3.8529	3.2589	2.2140	3.6122	4.1555		1.7696	3.6122	2.3859	4.7831	4.3172	3.3636	4.3197	2.9548	2.3670
H12	2.0879	3.2342	2.6282	1.0960	3.3383	3.2560	3.8530	2.2140	2.3859	3.6117	1.7696		4.1555	3.6117	4.3172	3.3581	4.3197	4.7817	2.3670	2.9559
H13	2.0882	3.2353	2.6293	3.3384	1.0960	3.2589	2.2140	3.8529	3.6122	2.3859	3.6122	4.1555		1.7696	3.3636	4.3197	2.9548	2.3670	4.7831	4.3172
H14	2.0879	3.2342	3.3383	2.6282	1.0960	3.8530	2.2140	3.2560	4.1555	3.6117	2.3859	3.6117	1.7696		4.3197	4.7817	2.3670	2.9559	4.3172	3.3581
H15	3.2353	2.0882	2.2140	3.8529	3.2589	1.0960	2.6293	3.3384	2.9548	2.3670	4.7831	4.3172	3.3636	4.3197		1.7696	3.6122	2.3859	3.6122	4.1555
H16	3.2342	2.0879	2.2140	3.2560	3.8530	1.0960	3.3383	2.6282	2.3670	2.9559	4.3172	3.3581	4.3197	4.7817	1.7696		4.1555	3.6117	2.3859	3.6117
H17	3.2353	2.0882	3.8529	3.2589	2.2140	3.3384	1.0960	2.6293	4.7831	4.3172	3.3636	4.3197	2.9548	2.3670	3.6122	4.1555		1.7696	3.6122	2.3859
H18	3.2342	2.0879	3.2560	3.8530	2.2140	2.6282	1.0960	3.3383	4.3172	3.3581	4.3197	4.7817	2.3670	2.9559	2.3859	3.6117	1.7696		4.1555	3.6117
H19	3.2353	2.0882	3.2589	2.2140	3.8529	2.6293	3.3384	1.0960	3.3636	4.3197	2.9548	2.3670	4.7831	4.3172	3.6122	2.3859	3.6122	4.1555		1.7696
H20	3.2342	2.0879	3.8530	2.2140	3.2560	3.3383	2.6282	1.0960	4.3197	4.7817	2.3670	2.9559	4.3172	3.3581	4.1555	3.6117	2.3859	3.6117	1.7696

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.175	N1	C3	H9	107.928
N1	C3	H10	107.907	N1	C4	C8	110.175
N1	C4	H11	107.928	N1	C4	H12	107.907
N1	C5	C7	110.175	N1	C5	H13	107.928
N1	C5	H14	107.907	N2	C6	C3	110.175
N2	C6	H15	107.928	N2	C6	H16	107.907
N2	C7	C5	110.175	N2	C7	H17	107.928
N2	C7	H18	107.907	N2	C8	C4	110.175
N2	C8	H19	107.928	N2	C8	H20	107.907
C3	N1	C4	108.758	C3	N1	C5	108.758
C3	C6	H15	111.507	C3	C6	H16	111.504
C4	N1	C5	108.758	C4	C8	H19	111.507
C4	C8	H20	111.504	C5	C6	H15	101.477
C5	C6	H16	150.830	C6	N2	C7	108.758
C6	N2	C8	108.758	C6	C3	H9	111.507
C6	C3	H10	111.504	C7	N2	C8	108.758
C7	C5	H13	111.507	C7	C5	H14	111.504
C8	C4	H11	111.507	C8	C4	H12	111.504
H9	C3	H10	107.666	H11	C4	H12	107.666
H13	C5	H14	107.666	H15	C6	H16	107.666
H17	C7	H18	107.666	H19	C8	H20	107.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)