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 CCD/3-21G*

	hartrees
Energy at 0K	-341.968020
Energy at 298.15K	-341.984958
Nuclear repulsion energy	417.128496

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3056	2923	0.00
2	A₁'	1566	1498	0.00
3	A₁'	1371	1312	0.00
4	A₁'	930	889	0.00
5	A₁'	776	742	0.00
6	A₁'	586	560	0.00
7	A₁"	3078	2944	0.00
8	A₁"	1307	1250	0.00
9	A₁"	1011	967	0.00
10	A₁"	64	61	0.00
11	A₂'	3101	2966	0.00
12	A₂'	1224	1171	0.00
13	A₂'	814	779	0.00
14	A₂"	3041	2909	91.98
15	A₂"	1553	1486	5.02
16	A₂"	1408	1347	0.01
17	A₂"	990	947	23.90
18	A₂"	693	663	59.74
19	E'	3110	2974	61.66
19	E'	3110	2974	61.66
20	E'	3049	2916	69.39
20	E'	3049	2916	69.39
21	E'	1554	1487	9.38
21	E'	1554	1487	9.38
22	E'	1367	1308	3.98
22	E'	1367	1308	3.98
23	E'	1352	1294	1.98
23	E'	1352	1294	1.98
24	E'	1061	1015	22.37
24	E'	1061	1015	22.37
25	E'	874	836	2.84
25	E'	874	836	2.84
26	E'	839	802	7.38
26	E'	839	802	7.38
27	E'	418	399	0.15
27	E'	418	399	0.15
28	E"	3083	2949	0.00
28	E"	3083	2949	0.00
29	E"	3038	2906	0.00
29	E"	3038	2906	0.00
30	E"	1543	1476	0.00
30	E"	1543	1476	0.00
31	E"	1377	1317	0.00
31	E"	1377	1317	0.00
32	E"	1358	1298	0.00
32	E"	1358	1298	0.00
33	E"	1208	1155	0.00
33	E"	1208	1155	0.00
34	E"	1018	974	0.00
34	E"	1018	974	0.00
35	E"	578	553	0.00
35	E"	578	553	0.00
36	E"	314	301	0.00
36	E"	314	301	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40424.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 38666.2 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/3-21G*

A	B	C
0.08518	0.08052	0.08052

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

Geometric Data calculated at CCD/3-21G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.314
N2	0.000	0.000	-1.314
C3	0.000	1.414	0.790
C4	1.224	-0.707	0.790
C5	-1.224	-0.707	0.790
C6	0.000	1.414	-0.790
C7	-1.224	-0.707	-0.790
C8	1.224	-0.707	-0.790
H9	0.892	1.915	1.190
H10	-0.892	1.915	1.190
H11	1.212	-1.730	1.190
H12	2.105	-0.185	1.190
H13	-2.105	-0.185	1.190
H14	-1.212	-1.730	1.190
H15	-0.892	1.915	-1.190
H16	0.892	1.915	-1.190
H17	-1.212	-1.730	-1.190
H18	-2.105	-0.185	-1.190
H19	2.105	-0.185	-1.190
H20	1.212	-1.730	-1.190

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		2.6273	1.5076	1.5076	1.5076	2.5346	2.5346	2.5346	2.1165	2.1165	2.1165	2.1165	2.1165	2.1165	3.2761	3.2761	3.2761	3.2761	3.2761	3.2761
N2	2.6273		2.5346	2.5346	2.5346	1.5076	1.5076	1.5076	3.2761	3.2761	3.2761	3.2761	3.2761	3.2761	2.1165	2.1165	2.1165	2.1165	2.1165	2.1165
C3	1.5076	2.5346		2.4488	2.4488	1.5801	2.9143	2.9143	1.0989	1.0989	3.3935	2.6732	2.6732	3.3935	2.2290	2.2290	3.9085	3.3025	3.3025	3.9085
C4	1.5076	2.5346	2.4488		2.4488	2.9143	2.9143	1.5801	2.6732	3.3935	1.0989	1.0989	3.3935	2.6732	3.9085	3.3025	3.3025	3.9085	2.2290	2.2290
C5	1.5076	2.5346	2.4488	2.4488		2.9143	1.5801	2.9143	3.3935	2.6732	2.6732	3.3935	1.0989	1.0989	3.3025	3.9085	2.2290	2.2290	3.9085	3.3025
C6	2.5346	1.5076	1.5801	2.9143	2.9143		2.4488	2.4488	2.2290	2.2290	3.9085	3.3025	3.3025	3.9085	1.0989	1.0989	3.3935	2.6732	2.6732	3.3935
C7	2.5346	1.5076	2.9143	2.9143	1.5801	2.4488		2.4488	3.9085	3.3025	3.3025	3.9085	2.2290	2.2290	2.6732	3.3935	1.0989	1.0989	3.3935	2.6732
C8	2.5346	1.5076	2.9143	1.5801	2.9143	2.4488	2.4488		3.3025	3.9085	2.2290	2.2290	3.9085	3.3025	3.3935	2.6732	2.6732	3.3935	1.0989	1.0989
H9	2.1165	3.2761	1.0989	2.6732	3.3935	2.2290	3.9085	3.3025		1.7846	3.6596	2.4250	3.6596	4.2095	2.9748	2.3801	4.8358	4.3655	3.3978	4.3655
H10	2.1165	3.2761	1.0989	3.3935	2.6732	2.2290	3.3025	3.9085	1.7846		4.2095	3.6596	2.4250	3.6596	2.3801	2.9748	4.3655	3.3978	4.3655	4.8358
H11	2.1165	3.2761	3.3935	1.0989	2.6732	3.9085	3.3025	2.2290	3.6596	4.2095		1.7846	3.6596	2.4250	4.8358	4.3655	3.3978	4.3655	2.9748	2.3801
H12	2.1165	3.2761	2.6732	1.0989	3.3935	3.3025	3.9085	2.2290	2.4250	3.6596	1.7846		4.2095	3.6596	4.3655	3.3978	4.3655	4.8358	2.3801	2.9748
H13	2.1165	3.2761	2.6732	3.3935	1.0989	3.3025	2.2290	3.9085	3.6596	2.4250	3.6596	4.2095		1.7846	3.3978	4.3655	2.9748	2.3801	4.8358	4.3655
H14	2.1165	3.2761	3.3935	2.6732	1.0989	3.9085	2.2290	3.3025	4.2095	3.6596	2.4250	3.6596	1.7846		4.3655	4.8358	2.3801	2.9748	4.3655	3.3978
H15	3.2761	2.1165	2.2290	3.9085	3.3025	1.0989	2.6732	3.3935	2.9748	2.3801	4.8358	4.3655	3.3978	4.3655		1.7846	3.6596	2.4250	3.6596	4.2095
H16	3.2761	2.1165	2.2290	3.3025	3.9085	1.0989	3.3935	2.6732	2.3801	2.9748	4.3655	3.3978	4.3655	4.8358	1.7846		4.2095	3.6596	2.4250	3.6596
H17	3.2761	2.1165	3.9085	3.3025	2.2290	3.3935	1.0989	2.6732	4.8358	4.3655	3.3978	4.3655	2.9748	2.3801	3.6596	4.2095		1.7846	3.6596	2.4250
H18	3.2761	2.1165	3.3025	3.9085	2.2290	2.6732	1.0989	3.3935	4.3655	3.3978	4.3655	4.8358	2.3801	2.9748	2.4250	3.6596	1.7846		4.2095	3.6596
H19	3.2761	2.1165	3.3025	2.2290	3.9085	2.6732	3.3935	1.0989	3.3978	4.3655	2.9748	2.3801	4.8358	4.3655	3.6596	2.4250	3.6596	4.2095		1.7846
H20	3.2761	2.1165	3.9085	2.2290	3.3025	3.3935	2.6732	1.0989	4.3655	4.8358	2.3801	2.9748	4.3655	3.3978	4.2095	3.6596	2.4250	3.6596	1.7846

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.322	N1	C3	H9	107.545
N1	C3	H10	107.545	N1	C4	C8	110.322
N1	C4	H11	107.545	N1	C4	H12	107.545
N1	C5	C7	110.322	N1	C5	H13	107.545
N1	C5	H14	107.545	N2	C6	C3	110.322
N2	C6	H15	107.545	N2	C6	H16	107.545
N2	C7	C5	110.322	N2	C7	H17	107.545
N2	C7	H18	107.545	N2	C8	C4	110.322
N2	C8	H19	107.545	N2	C8	H20	107.545
C3	N1	C4	108.607	C3	N1	C5	108.607
C3	C6	H15	111.347	C3	C6	H16	111.347
C4	N1	C5	108.607	C4	C8	H19	111.347
C4	C8	H20	111.347	C5	C6	H15	100.851
C5	C6	H16	150.520	C6	N2	C7	108.607
C6	N2	C8	108.607	C6	C3	H9	111.347
C6	C3	H10	111.347	C7	N2	C8	108.607
C7	C5	H13	111.347	C7	C5	H14	111.347
C8	C4	H11	111.347	C8	C4	H12	111.347
H9	C3	H10	108.578	H11	C4	H12	108.578
H13	C5	H14	108.578	H15	C6	H16	108.578
H17	C7	H18	108.578	H19	C8	H20	108.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-341.968020
Energy at 298.15K	-341.984958
HF Energy	-341.144374
Nuclear repulsion energy	417.128277

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	2944	0.00
2	A₁	3056	2923	0.00
3	A₁	1566	1498	0.00
4	A₁	1372	1312	0.00
5	A₁	1307	1250	0.00
6	A₁	1011	967	0.00
7	A₁	930	889	0.00
8	A₁	776	742	0.00
9	A₁	586	561	0.00
10	A₁	63	61	0.00
11	A₂	3101	2966	0.00
12	A₂	3041	2909	91.98
13	A₂	1553	1486	5.02
14	A₂	1408	1347	0.01
15	A₂	1224	1171	0.00
16	A₂	990	947	23.90
17	A₂	814	779	0.00
18	A₂	693	663	59.72
19	E	3110	2974	61.66
19	E	3110	2974	61.66
20	E	3083	2949	0.00
20	E	3083	2949	0.00
21	E	3049	2916	69.42
21	E	3049	2916	69.42
22	E	3038	2906	0.00
22	E	3038	2906	0.00
23	E	1554	1487	9.38
23	E	1554	1487	9.38
24	E	1543	1476	0.00
24	E	1543	1476	0.00
25	E	1377	1317	0.00
25	E	1377	1317	0.00
26	E	1367	1308	3.98
26	E	1367	1308	3.98
27	E	1358	1298	0.00
27	E	1358	1298	0.00
28	E	1352	1294	1.98
28	E	1352	1294	1.98
29	E	1208	1155	0.00
29	E	1208	1155	0.00
30	E	1061	1015	22.35
30	E	1061	1015	22.35
31	E	1018	974	0.00
31	E	1018	974	0.00
32	E	874	836	2.85
32	E	874	836	2.85
33	E	839	802	7.38
33	E	839	802	7.38
34	E	578	553	0.00
34	E	578	553	0.00
35	E	418	399	0.15
35	E	418	399	0.15
36	E	314	301	0.00
36	E	314	301	0.00

Rotational Constants (cm^-1) from geometry optimized at CCD/3-21G*

A	B	C
0.08518	0.08053	0.08053

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

Geometric Data calculated at CCD/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.314
N2	0.000	0.000	-1.314
C3	-0.000	1.414	0.790
C4	1.224	-0.707	0.790
C5	-1.224	-0.707	0.790
C6	0.000	1.414	-0.790
C7	-1.224	-0.707	-0.790
C8	1.224	-0.707	-0.790
H9	0.892	1.915	1.190
H10	-0.893	1.915	1.190
H11	1.213	-1.730	1.190
H12	2.105	-0.185	1.190
H13	-2.105	-0.185	1.190
H14	-1.212	-1.730	1.190
H15	-0.892	1.915	-1.190
H16	0.893	1.915	-1.190
H17	-1.213	-1.730	-1.190
H18	-2.105	-0.185	-1.190
H19	2.105	-0.185	-1.190
H20	1.212	-1.730	-1.190

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		2.6273	1.5077	1.5077	1.5077	2.5346	2.5346	2.5346	2.1165	2.1165	2.1165	2.1165	2.1165	2.1165	3.2762	3.2760	3.2762	3.2760	3.2762	3.2760
N2	2.6273		2.5346	2.5346	2.5346	1.5077	1.5077	1.5077	3.2762	3.2760	3.2762	3.2760	3.2762	3.2760	2.1165	2.1165	2.1165	2.1165	2.1165	2.1165
C3	1.5077	2.5346		2.4488	2.4488	1.5800	2.9142	2.9144	1.0989	1.0989	3.3935	2.6731	2.6733	3.3935	2.2289	2.2289	3.9085	3.3022	3.3028	3.9085
C4	1.5077	2.5346	2.4488		2.4488	2.9142	2.9144	1.5800	2.6733	3.3935	1.0989	1.0989	3.3935	2.6731	3.9085	3.3022	3.3028	3.9085	2.2289	2.2289
C5	1.5077	2.5346	2.4488	2.4488		2.9144	1.5800	2.9142	3.3935	2.6731	2.6733	3.3935	1.0989	1.0989	3.3028	3.9085	2.2289	2.2289	3.9085	3.3022
C6	2.5346	1.5077	1.5800	2.9142	2.9144		2.4488	2.4488	2.2289	2.2289	3.9085	3.3022	3.3028	3.9085	1.0989	1.0989	3.3935	2.6731	2.6733	3.3935
C7	2.5346	1.5077	2.9142	2.9144	1.5800	2.4488		2.4488	3.9085	3.3022	3.3028	3.9085	2.2289	2.2289	2.6733	3.3935	1.0989	1.0989	3.3935	2.6731
C8	2.5346	1.5077	2.9144	1.5800	2.9142	2.4488	2.4488		3.3028	3.9085	2.2289	2.2289	3.9085	3.3022	3.3935	2.6731	2.6733	3.3935	1.0989	1.0989
H9	2.1165	3.2762	1.0989	2.6733	3.3935	2.2289	3.9085	3.3028		1.7845	3.6596	2.4250	3.6596	4.2095	2.9747	2.3801	4.8359	4.3652	3.3984	4.3657
H10	2.1165	3.2760	1.0989	3.3935	2.6731	2.2289	3.3022	3.9085	1.7845		4.2095	3.6596	2.4250	3.6596	2.3801	2.9749	4.3652	3.3973	4.3657	4.8357
H11	2.1165	3.2762	3.3935	1.0989	2.6733	3.9085	3.3028	2.2289	3.6596	4.2095		1.7845	3.6596	2.4250	4.8359	4.3652	3.3984	4.3657	2.9747	2.3801
H12	2.1165	3.2760	2.6731	1.0989	3.3935	3.3022	3.9085	2.2289	2.4250	3.6596	1.7845		4.2095	3.6596	4.3652	3.3973	4.3657	4.8357	2.3801	2.9749
H13	2.1165	3.2762	2.6733	3.3935	1.0989	3.3028	2.2289	3.9085	3.6596	2.4250	3.6596	4.2095		1.7845	3.3984	4.3657	2.9747	2.3801	4.8359	4.3652
H14	2.1165	3.2760	3.3935	2.6731	1.0989	3.9085	2.2289	3.3022	4.2095	3.6596	2.4250	3.6596	1.7845		4.3657	4.8357	2.3801	2.9749	4.3652	3.3973
H15	3.2762	2.1165	2.2289	3.9085	3.3028	1.0989	2.6733	3.3935	2.9747	2.3801	4.8359	4.3652	3.3984	4.3657		1.7845	3.6596	2.4250	3.6596	4.2095
H16	3.2760	2.1165	2.2289	3.3022	3.9085	1.0989	3.3935	2.6731	2.3801	2.9749	4.3652	3.3973	4.3657	4.8357	1.7845		4.2095	3.6596	2.4250	3.6596
H17	3.2762	2.1165	3.9085	3.3028	2.2289	3.3935	1.0989	2.6733	4.8359	4.3652	3.3984	4.3657	2.9747	2.3801	3.6596	4.2095		1.7845	3.6596	2.4250
H18	3.2760	2.1165	3.3022	3.9085	2.2289	2.6731	1.0989	3.3935	4.3652	3.3973	4.3657	4.8357	2.3801	2.9749	2.4250	3.6596	1.7845		4.2095	3.6596
H19	3.2762	2.1165	3.3028	2.2289	3.9085	2.6733	3.3935	1.0989	3.3984	4.3657	2.9747	2.3801	4.8359	4.3652	3.6596	2.4250	3.6596	4.2095		1.7845
H20	3.2760	2.1165	3.9085	2.2289	3.3022	3.3935	2.6731	1.0989	4.3657	4.8357	2.3801	2.9749	4.3652	3.3973	4.2095	3.6596	2.4250	3.6596	1.7845

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.324	N1	C3	H9	107.545
N1	C3	H10	107.543	N1	C4	C8	110.324
N1	C4	H11	107.544	N1	C4	H12	107.543
N1	C5	C7	110.324	N1	C5	H13	107.544
N1	C5	H14	107.543	N2	C6	C3	110.324
N2	C6	H15	107.545	N2	C6	H16	107.543
N2	C7	C5	110.324	N2	C7	H17	107.544
N2	C7	H18	107.543	N2	C8	C4	110.324
N2	C8	H19	107.544	N2	C8	H20	107.543
C3	N1	C4	108.606	C3	N1	C5	108.606
C3	C6	H15	111.349	C3	C6	H16	111.347
C4	N1	C5	108.606	C4	C8	H19	111.349
C4	C8	H20	111.347	C5	C6	H15	100.864
C5	C6	H16	150.508	C6	N2	C7	108.606
C6	N2	C8	108.606	C6	C3	H9	111.349
C6	C3	H10	111.347	C7	N2	C8	108.606
C7	C5	H13	111.349	C7	C5	H14	111.347
C8	C4	H11	111.349	C8	C4	H12	111.347
H9	C3	H10	108.577	H11	C4	H12	108.577
H13	C5	H14	108.577	H15	C6	H16	108.577
H17	C7	H18	108.577	H19	C8	H20	108.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)