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/aug-cc-pVDZ

	hartrees
Energy at 0K	-344.319844
Energy at 298.15K
Nuclear repulsion energy	422.925073

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3064	2938	0.00
2	A₁'	1491	1429	0.00
3	A₁'	1340	1286	0.00
4	A₁'	993	953	0.00
5	A₁'	815	782	0.00
6	A₁'	589	565	0.00
7	A₁"	3106	2979	0.00
8	A₁"	1252	1200	0.00
9	A₁"	1004	963	0.00
10	A₁"	91i	88i	0.00
11	A₂'	3129	3000	0.00
12	A₂'	1183	1135	0.00
13	A₂'	801	769	0.00
14	A₂"	3052	2927	82.74
15	A₂"	1478	1418	6.37
16	A₂"	1355	1300	5.63
17	A₂"	981	941	16.81
18	A₂"	769	738	63.23
19	E'	3134	3005	79.44
19	E'	3134	3005	79.44
20	E'	3061	2936	112.61
20	E'	3061	2936	112.61
21	E'	1479	1418	9.91
21	E'	1479	1418	9.91
22	E'	1344	1289	11.68
22	E'	1344	1289	11.68
23	E'	1308	1254	0.32
23	E'	1308	1254	0.32
24	E'	1098	1053	38.64
24	E'	1098	1053	38.64
25	E'	915	877	6.71
25	E'	915	877	6.71
26	E'	828	794	2.28
26	E'	828	794	2.28
27	E'	418	401	0.01
27	E'	418	401	0.01
28	E"	3108	2981	0.00
28	E"	3108	2981	0.00
29	E"	3052	2927	0.00
29	E"	3052	2927	0.00
30	E"	1463	1403	0.00
30	E"	1463	1403	0.00
31	E"	1328	1273	0.00
31	E"	1328	1273	0.00
32	E"	1304	1251	0.00
32	E"	1304	1251	0.00
33	E"	1193	1144	0.00
33	E"	1193	1144	0.00
34	E"	1046	1003	0.00
34	E"	1046	1003	0.00
35	E"	570	547	0.00
35	E"	570	547	0.00
36	E"	318	305	0.00
36	E"	318	305	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40121.9 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 38476.9 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 MP2/aug-cc-pVDZ

A	B	C
0.08840	0.08276	0.08276

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.300
N2	0.000	0.000	-1.300
C3	0.000	1.383	0.782
C4	1.198	-0.692	0.782
C5	-1.198	-0.692	0.782
C6	0.000	1.383	-0.782
C7	-1.198	-0.692	-0.782
C8	1.198	-0.692	-0.782
H9	0.892	1.892	1.184
H10	-0.892	1.892	1.184
H11	1.193	-1.719	1.184
H12	2.085	-0.174	1.184
H13	-2.085	-0.174	1.184
H14	-1.193	-1.719	1.184
H15	-0.892	1.892	-1.184
H16	0.892	1.892	-1.184
H17	-1.193	-1.719	-1.184
H18	-2.085	-0.174	-1.184
H19	2.085	-0.174	-1.184
H20	1.193	-1.719	-1.184

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		2.5997	1.4770	1.4770	1.4770	2.4996	2.4996	2.4996	2.0952	2.0952	2.0952	2.0952	2.0952	2.0952	3.2478	3.2478	3.2478	3.2478	3.2478	3.2478
N2	2.5997		2.4996	2.4996	2.4996	1.4770	1.4770	1.4770	3.2478	3.2478	3.2478	3.2478	3.2478	3.2478	2.0952	2.0952	2.0952	2.0952	2.0952	2.0952
C3	1.4770	2.4996		2.3960	2.3960	1.5642	2.8614	2.8614	1.1030	1.1030	3.3476	2.6330	2.6330	3.3476	2.2185	2.2185	3.8616	3.2616	3.2616	3.8616
C4	1.4770	2.4996	2.3960		2.3960	2.8614	2.8614	1.5642	2.6330	3.3476	1.1030	1.1030	3.3476	2.6330	3.8616	3.2616	3.2616	3.8616	2.2185	2.2185
C5	1.4770	2.4996	2.3960	2.3960		2.8614	1.5642	2.8614	3.3476	2.6330	2.6330	3.3476	1.1030	1.1030	3.2616	3.8616	2.2185	2.2185	3.8616	3.2616
C6	2.4996	1.4770	1.5642	2.8614	2.8614		2.3960	2.3960	2.2185	2.2185	3.8616	3.2616	3.2616	3.8616	1.1030	1.1030	3.3476	2.6330	2.6330	3.3476
C7	2.4996	1.4770	2.8614	2.8614	1.5642	2.3960		2.3960	3.8616	3.2616	3.2616	3.8616	2.2185	2.2185	2.6330	3.3476	1.1030	1.1030	3.3476	2.6330
C8	2.4996	1.4770	2.8614	1.5642	2.8614	2.3960	2.3960		3.2616	3.8616	2.2185	2.2185	3.8616	3.2616	3.3476	2.6330	2.6330	3.3476	1.1030	1.1030
H9	2.0952	3.2478	1.1030	2.6330	3.3476	2.2185	3.8616	3.2616		1.7839	3.6235	2.3857	3.6235	4.1696	2.9655	2.3689	4.7955	4.3291	3.3620	4.3291
H10	2.0952	3.2478	1.1030	3.3476	2.6330	2.2185	3.2616	3.8616	1.7839		4.1696	3.6235	2.3857	3.6235	2.3689	2.9655	4.3291	3.3620	4.3291	4.7955
H11	2.0952	3.2478	3.3476	1.1030	2.6330	3.8616	3.2616	2.2185	3.6235	4.1696		1.7839	3.6235	2.3857	4.7955	4.3291	3.3620	4.3291	2.9655	2.3689
H12	2.0952	3.2478	2.6330	1.1030	3.3476	3.2616	3.8616	2.2185	2.3857	3.6235	1.7839		4.1696	3.6235	4.3291	3.3620	4.3291	4.7955	2.3689	2.9655
H13	2.0952	3.2478	2.6330	3.3476	1.1030	3.2616	2.2185	3.8616	3.6235	2.3857	3.6235	4.1696		1.7839	3.3620	4.3291	2.9655	2.3689	4.7955	4.3291
H14	2.0952	3.2478	3.3476	2.6330	1.1030	3.8616	2.2185	3.2616	4.1696	3.6235	2.3857	3.6235	1.7839		4.3291	4.7955	2.3689	2.9655	4.3291	3.3620
H15	3.2478	2.0952	2.2185	3.8616	3.2616	1.1030	2.6330	3.3476	2.9655	2.3689	4.7955	4.3291	3.3620	4.3291		1.7839	3.6235	2.3857	3.6235	4.1696
H16	3.2478	2.0952	2.2185	3.2616	3.8616	1.1030	3.3476	2.6330	2.3689	2.9655	4.3291	3.3620	4.3291	4.7955	1.7839		4.1696	3.6235	2.3857	3.6235
H17	3.2478	2.0952	3.8616	3.2616	2.2185	3.3476	1.1030	2.6330	4.7955	4.3291	3.3620	4.3291	2.9655	2.3689	3.6235	4.1696		1.7839	3.6235	2.3857
H18	3.2478	2.0952	3.2616	3.8616	2.2185	2.6330	1.1030	3.3476	4.3291	3.3620	4.3291	4.7955	2.3689	2.9655	2.3857	3.6235	1.7839		4.1696	3.6235
H19	3.2478	2.0952	3.2616	2.2185	3.8616	2.6330	3.3476	1.1030	3.3620	4.3291	2.9655	2.3689	4.7955	4.3291	3.6235	2.3857	3.6235	4.1696		1.7839
H20	3.2478	2.0952	3.8616	2.2185	3.2616	3.3476	2.6330	1.1030	4.3291	4.7955	2.3689	2.9655	4.3291	3.3620	4.1696	3.6235	2.3857	3.6235	1.7839

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.521	N1	C3	H9	107.717
N1	C3	H10	107.717	N1	C4	C8	110.521
N1	C4	H11	107.717	N1	C4	H12	107.717
N1	C5	C7	110.521	N1	C5	H13	107.717
N1	C5	H14	107.717	N2	C6	C3	110.521
N2	C6	H15	107.717	N2	C6	H16	107.717
N2	C7	C5	110.521	N2	C7	H17	107.717
N2	C7	H18	107.717	N2	C8	C4	110.521
N2	C8	H19	107.717	N2	C8	H20	107.717
C3	N1	C4	108.401	C3	N1	C5	108.401
C3	C6	H15	111.395	C3	C6	H16	111.395
C4	N1	C5	108.401	C4	C8	H19	111.395
C4	C8	H20	111.395	C5	C6	H15	101.274
C5	C6	H16	150.768	C6	N2	C7	108.401
C6	N2	C8	108.401	C6	C3	H9	111.395
C6	C3	H10	111.395	C7	N2	C8	108.401
C7	C5	H13	111.395	C7	C5	H14	111.395
C8	C4	H11	111.395	C8	C4	H12	111.395
H9	C3	H10	107.933	H11	C4	H12	107.932
H13	C5	H14	107.932	H15	C6	H16	107.933
H17	C7	H18	107.932	H19	C8	H20	107.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-344.320089
Energy at 298.15K	-344.337212
HF Energy	-343.089655
Nuclear repulsion energy	423.402858

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2980	0.00
2	A₁	3064	2938	0.00
3	A₁	1495	1434	0.00
4	A₁	1341	1286	0.00
5	A₁	1252	1201	0.00
6	A₁	1016	974	0.00
7	A₁	989	949	0.00
8	A₁	817	783	0.00
9	A₁	587	563	0.00
10	A₁	101	97	0.00
11	A₂	3128	3000	1.52
12	A₂	3053	2928	77.17
13	A₂	1481	1420	6.16
14	A₂	1358	1302	4.51
15	A₂	1182	1133	0.00
16	A₂	987	946	17.06
17	A₂	802	769	10.18
18	A₂	763	732	51.55
19	E	3133	3005	75.87
19	E	3133	3005	75.87
20	E	3109	2981	4.53
20	E	3109	2981	4.53
21	E	3062	2936	109.59
21	E	3062	2936	109.59
22	E	3053	2928	1.37
22	E	3053	2928	1.37
23	E	1481	1420	9.64
23	E	1481	1420	9.64
24	E	1469	1409	0.17
24	E	1469	1409	0.17
25	E	1340	1285	11.56
25	E	1340	1285	11.56
26	E	1335	1280	0.31
26	E	1335	1280	0.31
27	E	1311	1258	0.05
27	E	1311	1258	0.05
28	E	1292	1239	0.72
28	E	1292	1239	0.72
29	E	1195	1146	0.23
29	E	1195	1146	0.23
30	E	1095	1050	37.45
30	E	1095	1050	37.45
31	E	1047	1005	0.01
31	E	1047	1005	0.01
32	E	915	878	7.02
32	E	915	878	7.02
33	E	830	796	2.13
33	E	830	796	2.13
34	E	571	548	0.03
34	E	571	548	0.03
35	E	417	399	0.02
35	E	417	399	0.02
36	E	326	312	0.01
36	E	326	312	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40240.9 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 38591.0 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/aug-cc-pVDZ

A	B	C
0.08851	0.08313	0.08313

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.301
N2	0.000	0.000	-1.301
C3	0.081	1.380	0.777
C4	1.154	-0.760	0.777
C5	-1.235	-0.619	0.777
C6	-0.081	1.380	-0.777
C7	-1.154	-0.760	-0.777
C8	1.235	-0.619	-0.777
H9	1.060	1.790	1.077
H10	-0.703	1.982	1.265
H11	1.021	-1.813	1.077
H12	2.068	-0.382	1.265
H13	-2.080	0.023	1.077
H14	-1.365	-1.600	1.265
H15	-1.060	1.790	-1.077
H16	0.703	1.982	-1.265
H17	-1.021	-1.813	-1.077
H18	-2.068	-0.382	-1.265
H19	2.080	0.023	-1.077
H20	1.365	-1.600	-1.265

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		2.6023	1.4782	1.4782	1.4782	2.4956	2.4956	2.4956	2.0926	2.1036	2.0926	2.1036	2.0926	2.1036	3.1601	3.3178	3.1601	3.3178	3.1601	3.3178
N2	2.6023		2.4956	2.4956	2.4956	1.4782	1.4782	1.4782	3.1601	3.3178	3.1601	3.3178	3.1601	3.3178	2.0926	2.1036	2.0926	2.1036	2.0926	2.1036
C3	1.4782	2.4956		2.3938	2.3938	1.5620	2.9187	2.7825	1.1031	1.1031	3.3416	2.7000	2.5699	3.3480	2.2156	2.2176	3.8530	3.4484	3.0457	3.8334
C4	1.4782	2.4956	2.3938		2.3938	2.9187	2.7825	1.5620	2.5699	3.3480	1.1031	1.1031	3.3416	2.7000	3.8530	3.4484	3.0457	3.8334	2.2156	2.2176
C5	1.4782	2.4956	2.3938	2.3938		2.7825	1.5620	2.9187	3.3416	2.7000	2.5699	3.3480	1.1031	1.1031	3.0457	3.8334	2.2156	2.2176	3.8530	3.4484
C6	2.4956	1.4782	1.5620	2.9187	2.7825		2.3938	2.3938	2.2156	2.2176	3.8530	3.4484	3.0457	3.8334	1.1031	1.1031	3.3416	2.7000	2.5699	3.3480
C7	2.4956	1.4782	2.9187	2.7825	1.5620	2.3938		2.3938	3.8530	3.4484	3.0457	3.8334	2.2156	2.2176	2.5699	3.3480	1.1031	1.1031	3.3416	2.7000
C8	2.4956	1.4782	2.7825	1.5620	2.9187	2.3938	2.3938		3.0457	3.8334	2.2156	2.2176	3.8530	3.4484	3.3416	2.7000	2.5699	3.3480	1.1031	1.1031
H9	2.0926	3.1601	1.1031	2.5699	3.3416	2.2156	3.8530	3.0457		1.7835	3.6037	2.4023	3.6037	4.1727	3.0227	2.3769	4.6858	4.4711	2.9680	4.1321
H10	2.1036	3.3178	1.1031	3.3480	2.7000	2.2176	3.4484	3.8334	1.7835		4.1727	3.6430	2.4023	3.6430	2.3769	2.8942	4.4711	3.7216	4.1321	4.8487
H11	2.0926	3.1601	3.3416	1.1031	2.5699	3.8530	3.0457	2.2156	3.6037	4.1727		1.7835	3.6037	2.4023	4.6858	4.4711	2.9680	4.1321	3.0227	2.3769
H12	2.1036	3.3178	2.7000	1.1031	3.3480	3.4484	3.8334	2.2176	2.4023	3.6430	1.7835		4.1727	3.6430	4.4711	3.7216	4.1321	4.8487	2.3769	2.8942
H13	2.0926	3.1601	2.5699	3.3416	1.1031	3.0457	2.2156	3.8530	3.6037	2.4023	3.6037	4.1727		1.7835	2.9680	4.1321	3.0227	2.3769	4.6858	4.4711
H14	2.1036	3.3178	3.3480	2.7000	1.1031	3.8334	2.2176	3.4484	4.1727	3.6430	2.4023	3.6430	1.7835		4.1321	4.8487	2.3769	2.8942	4.4711	3.7216
H15	3.1601	2.0926	2.2156	3.8530	3.0457	1.1031	2.5699	3.3416	3.0227	2.3769	4.6858	4.4711	2.9680	4.1321		1.7835	3.6037	2.4023	3.6037	4.1727
H16	3.3178	2.1036	2.2176	3.4484	3.8334	1.1031	3.3480	2.7000	2.3769	2.8942	4.4711	3.7216	4.1321	4.8487	1.7835		4.1727	3.6430	2.4023	3.6430
H17	3.1601	2.0926	3.8530	3.0457	2.2156	3.3416	1.1031	2.5699	4.6858	4.4711	2.9680	4.1321	3.0227	2.3769	3.6037	4.1727		1.7835	3.6037	2.4023
H18	3.3178	2.1036	3.4484	3.8334	2.2176	2.7000	1.1031	3.3480	4.4711	3.7216	4.1321	4.8487	2.3769	2.8942	2.4023	3.6430	1.7835		4.1727	3.6430
H19	3.1601	2.0926	3.0457	2.2156	3.8530	2.5699	3.3416	1.1031	2.9680	4.1321	3.0227	2.3769	4.6858	4.4711	3.6037	2.4023	3.6037	4.1727		1.7835
H20	3.3178	2.1036	3.8334	2.2176	3.4484	3.3480	2.7000	1.1031	4.1321	4.8487	2.3769	2.8942	4.4711	3.7216	4.1727	3.6430	2.4023	3.6430	1.7835

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.311	N1	C3	H9	107.432
N1	C3	H10	108.292	N1	C4	C8	110.311
N1	C4	H11	107.432	N1	C4	H12	108.292
N1	C5	C7	110.311	N1	C5	H13	107.432
N1	C5	H14	108.292	N2	C6	C3	110.311
N2	C6	H15	107.432	N2	C6	H16	108.292
N2	C7	C5	110.311	N2	C7	H17	107.432
N2	C7	H18	108.292	N2	C8	C4	110.311
N2	C8	H19	107.432	N2	C8	H20	108.292
C3	N1	C4	108.133	C3	N1	C5	108.133
C3	C6	H15	111.305	C3	C6	H16	111.466
C4	N1	C5	108.133	C4	C8	H19	111.305
C4	C8	H20	111.466	C5	C6	H15	92.960
C5	C6	H16	159.147	C6	N2	C7	108.133
C6	N2	C8	108.133	C6	C3	H9	111.305
C6	C3	H10	111.466	C7	N2	C8	108.133
C7	C5	H13	111.305	C7	C5	H14	111.466
C8	C4	H11	111.305	C8	C4	H12	111.465
H9	C3	H10	107.885	H11	C4	H12	107.885
H13	C5	H14	107.885	H15	C6	H16	107.885
H17	C7	H18	107.885	H19	C8	H20	107.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)