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 MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-344.369165
Energy at 298.15K
HF Energy	-343.073949
Nuclear repulsion energy	425.283103

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3139	2924	0.00
2	A₁'	1559	1453	0.00
3	A₁'	1414	1317	0.00
4	A₁'	1015	946	0.00
5	A₁'	838	781	0.00
6	A₁'	617	575	0.00
7	A₁"	3169	2952	0.00
8	A₁"	1296	1207	0.00
9	A₁"	1044	972	0.00
10	A₁"	39i	36i	0.00
11	A₂'	3189	2970	0.00
12	A₂'	1222	1138	0.00
13	A₂'	827	771	0.00
14	A₂"	3126	2912	89.44
15	A₂"	1544	1439	5.65
16	A₂"	1427	1330	8.43
17	A₂"	1017	947	18.31
18	A₂"	795	741	71.80
19	E'	3195	2976	86.10
19	E'	3195	2976	86.10
20	E'	3132	2918	112.92
20	E'	3132	2918	112.92
21	E'	1546	1440	7.36
21	E'	1546	1440	7.36
22	E'	1395	1299	14.09
22	E'	1395	1299	14.09
23	E'	1376	1282	1.71
23	E'	1376	1282	1.71
24	E'	1139	1061	36.93
24	E'	1139	1061	36.93
25	E'	934	870	6.62
25	E'	934	870	6.62
26	E'	852	794	2.86
26	E'	852	794	2.86
27	E'	431	402	0.03
27	E'	431	402	0.03
28	E"	3171	2954	0.00
28	E"	3171	2954	0.00
29	E"	3123	2910	0.00
29	E"	3123	2910	0.00
30	E"	1531	1426	0.00
30	E"	1531	1426	0.00
31	E"	1392	1297	0.00
31	E"	1392	1297	0.00
32	E"	1359	1266	0.00
32	E"	1359	1266	0.00
33	E"	1241	1156	0.00
33	E"	1241	1156	0.00
34	E"	1082	1008	0.00
34	E"	1082	1008	0.00
35	E"	596	555	0.00
35	E"	596	555	0.00
36	E"	328	306	0.00
36	E"	328	306	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41423.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 38590.1 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 MP3=FULL/6-31+G**

A	B	C
0.08906	0.08369	0.08369

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.283
N2	0.000	0.000	-1.283
C3	0.000	1.379	0.780
C4	1.194	-0.689	0.780
C5	-1.194	-0.689	0.780
C6	0.000	1.379	-0.780
C7	-1.194	-0.689	-0.780
C8	1.194	-0.689	-0.780
H9	0.879	1.886	1.179
H10	-0.879	1.886	1.179
H11	1.194	-1.704	1.179
H12	2.073	-0.182	1.179
H13	-2.073	-0.182	1.179
H14	-1.194	-1.704	1.179
H15	-0.879	1.886	-1.179
H16	0.879	1.886	-1.179
H17	-1.194	-1.704	-1.179
H18	-2.073	-0.182	-1.179
H19	2.073	-0.182	-1.179
H20	1.194	-1.704	-1.179

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		2.5664	1.4680	1.4680	1.4680	2.4814	2.4814	2.4814	2.0832	2.0832	2.0832	2.0832	2.0832	2.0832	3.2237	3.2237	3.2237	3.2237	3.2237	3.2237
N2	2.5664		2.4814	2.4814	2.4814	1.4680	1.4680	1.4680	3.2237	3.2237	3.2237	3.2237	3.2237	3.2237	2.0832	2.0832	2.0832	2.0832	2.0832	2.0832
C3	1.4680	2.4814		2.3885	2.3885	1.5594	2.8525	2.8525	1.0903	1.0903	3.3301	2.6252	2.6252	3.3301	2.2060	2.2060	3.8428	3.2510	3.2510	3.8428
C4	1.4680	2.4814	2.3885		2.3885	2.8525	2.8525	1.5594	2.6252	3.3301	1.0903	1.0903	3.3301	2.6252	3.8428	3.2510	3.2510	3.8428	2.2060	2.2060
C5	1.4680	2.4814	2.3885	2.3885		2.8525	1.5594	2.8525	3.3301	2.6252	2.6252	3.3301	1.0903	1.0903	3.2510	3.8428	2.2060	2.2060	3.8428	3.2510
C6	2.4814	1.4680	1.5594	2.8525	2.8525		2.3885	2.3885	2.2060	2.2060	3.8428	3.2510	3.2510	3.8428	1.0903	1.0903	3.3301	2.6252	2.6252	3.3301
C7	2.4814	1.4680	2.8525	2.8525	1.5594	2.3885		2.3885	3.8428	3.2510	3.2510	3.8428	2.2060	2.2060	2.6252	3.3301	1.0903	1.0903	3.3301	2.6252
C8	2.4814	1.4680	2.8525	1.5594	2.8525	2.3885	2.3885		3.2510	3.8428	2.2060	2.2060	3.8428	3.2510	3.3301	2.6252	2.6252	3.3301	1.0903	1.0903
H9	2.0832	3.2237	1.0903	2.6252	3.3301	2.2060	3.8428	3.2510		1.7576	3.6036	2.3876	3.6036	4.1452	2.9412	2.3583	4.7691	4.3067	3.3559	4.3067
H10	2.0832	3.2237	1.0903	3.3301	2.6252	2.2060	3.2510	3.8428	1.7576		4.1452	3.6036	2.3876	3.6036	2.3583	2.9412	4.3067	3.3559	4.3067	4.7691
H11	2.0832	3.2237	3.3301	1.0903	2.6252	3.8428	3.2510	2.2060	3.6036	4.1452		1.7576	3.6036	2.3876	4.7691	4.3067	3.3559	4.3067	2.9412	2.3583
H12	2.0832	3.2237	2.6252	1.0903	3.3301	3.2510	3.8428	2.2060	2.3876	3.6036	1.7576		4.1452	3.6036	4.3067	3.3559	4.3067	4.7691	2.3583	2.9412
H13	2.0832	3.2237	2.6252	3.3301	1.0903	3.2510	2.2060	3.8428	3.6036	2.3876	3.6036	4.1452		1.7576	3.3559	4.3067	2.9412	2.3583	4.7691	4.3067
H14	2.0832	3.2237	3.3301	2.6252	1.0903	3.8428	2.2060	3.2510	4.1452	3.6036	2.3876	3.6036	1.7576		4.3067	4.7691	2.3583	2.9412	4.3067	3.3559
H15	3.2237	2.0832	2.2060	3.8428	3.2510	1.0903	2.6252	3.3301	2.9412	2.3583	4.7691	4.3067	3.3559	4.3067		1.7576	3.6036	2.3876	3.6036	4.1452
H16	3.2237	2.0832	2.2060	3.2510	3.8428	1.0903	3.3301	2.6252	2.3583	2.9412	4.3067	3.3559	4.3067	4.7691	1.7576		4.1452	3.6036	2.3876	3.6036
H17	3.2237	2.0832	3.8428	3.2510	2.2060	3.3301	1.0903	2.6252	4.7691	4.3067	3.3559	4.3067	2.9412	2.3583	3.6036	4.1452		1.7576	3.6036	2.3876
H18	3.2237	2.0832	3.2510	3.8428	2.2060	2.6252	1.0903	3.3301	4.3067	3.3559	4.3067	4.7691	2.3583	2.9412	2.3876	3.6036	1.7576		4.1452	3.6036
H19	3.2237	2.0832	3.2510	2.2060	3.8428	2.6252	3.3301	1.0903	3.3559	4.3067	2.9412	2.3583	4.7691	4.3067	3.6036	2.3876	3.6036	4.1452		1.7576
H20	3.2237	2.0832	3.8428	2.2060	3.2510	3.3301	2.6252	1.0903	4.3067	4.7691	2.3583	2.9412	4.3067	3.3559	4.1452	3.6036	2.3876	3.6036	1.7576

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.059	N1	C3	H9	108.120
N1	C3	H10	108.120	N1	C4	C8	110.059
N1	C4	H11	108.120	N1	C4	H12	108.120
N1	C5	C7	110.059	N1	C5	H13	108.120
N1	C5	H14	108.120	N2	C6	C3	110.059
N2	C6	H15	108.120	N2	C6	H16	108.120
N2	C7	C5	110.059	N2	C7	H17	108.120
N2	C7	H18	108.120	N2	C8	C4	110.059
N2	C8	H19	108.120	N2	C8	H20	108.120
C3	N1	C4	108.878	C3	N1	C5	108.878
C3	C6	H15	111.493	C3	C6	H16	111.493
C4	N1	C5	108.878	C4	C8	H19	111.493
C4	C8	H20	111.493	C5	C6	H15	101.534
C5	C6	H16	151.028	C6	N2	C7	108.878
C6	N2	C8	108.878	C6	C3	H9	111.493
C6	C3	H10	111.493	C7	N2	C8	108.878
C7	C5	H13	111.493	C7	C5	H14	111.493
C8	C4	H11	111.493	C8	C4	H12	111.493
H9	C3	H10	107.416	H11	C4	H12	107.416
H13	C5	H14	107.416	H15	C6	H16	107.416
H17	C7	H18	107.416	H19	C8	H20	107.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-344.369215
Energy at 298.15K	-344.386457
HF Energy	-343.073696
Nuclear repulsion energy	425.520875

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	2954	0.00
2	A₁	3141	2926	0.00
3	A₁	1560	1454	0.00
4	A₁	1414	1317	0.00
5	A₁	1295	1207	0.00
6	A₁	1048	976	0.00
7	A₁	1015	946	0.00
8	A₁	838	781	0.00
9	A₁	616	574	0.00
10	A₁	70	65	0.00
11	A₂	3190	2972	0.88
12	A₂	3128	2914	86.20
13	A₂	1546	1440	5.38
14	A₂	1428	1330	7.75
15	A₂	1220	1137	0.00
16	A₂	1020	950	18.63
17	A₂	827	770	8.34
18	A₂	790	736	61.89
19	E	3197	2978	84.16
19	E	3197	2978	84.16
20	E	3173	2956	2.63
20	E	3173	2956	2.63
21	E	3135	2920	110.36
21	E	3135	2920	110.36
22	E	3126	2912	0.98
22	E	3126	2912	0.98
23	E	1547	1441	7.17
23	E	1547	1441	7.17
24	E	1533	1428	0.21
24	E	1533	1428	0.21
25	E	1395	1299	0.01
25	E	1395	1299	0.01
26	E	1393	1298	12.98
26	E	1393	1298	12.98
27	E	1376	1282	2.44
27	E	1376	1282	2.44
28	E	1352	1260	0.37
28	E	1352	1260	0.37
29	E	1242	1157	0.17
29	E	1242	1157	0.17
30	E	1137	1059	36.04
30	E	1137	1059	36.04
31	E	1082	1008	0.03
31	E	1082	1008	0.03
32	E	936	872	6.96
32	E	936	872	6.96
33	E	853	795	2.76
33	E	853	795	2.76
34	E	595	554	0.02
34	E	595	554	0.02
35	E	430	401	0.04
35	E	430	401	0.04
36	E	329	307	0.00
36	E	329	307	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41487.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 38650.2 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 MP3=FULL/6-31+G**

A	B	C
0.08910	0.08388	0.08388

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	0.059	1.378	0.775
C4	1.164	-0.740	0.775
C5	-1.222	-0.638	0.775
C6	-0.059	1.378	-0.775
C7	-1.164	-0.740	-0.775
C8	1.222	-0.638	-0.775
H9	1.003	1.812	1.103
H10	-0.744	1.951	1.238
H11	1.068	-1.775	1.103
H12	2.062	-0.331	1.238
H13	-2.071	-0.037	1.103
H14	-1.317	-1.620	1.238
H15	-1.003	1.812	-1.103
H16	0.744	1.951	-1.238
H17	-1.068	-1.775	-1.103
H18	-2.062	-0.331	-1.238
H19	2.071	-0.037	-1.103
H20	1.317	-1.620	-1.238

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		2.5752	1.4709	1.4709	1.4709	2.4815	2.4815	2.4815	2.0795	2.0887	2.0795	2.0887	2.0795	2.0887	3.1631	3.2773	3.1631	3.2773	3.1631	3.2773
N2	2.5752		2.4815	2.4815	2.4815	1.4709	1.4709	1.4709	3.1631	3.2773	3.1631	3.2773	3.1631	3.2773	2.0795	2.0887	2.0795	2.0887	2.0795	2.0887
C3	1.4709	2.4815		2.3883	2.3883	1.5553	2.8952	2.7970	1.0900	1.0898	3.3262	2.6732	2.5777	3.3308	2.2010	2.2033	3.8386	3.3867	3.0953	3.8245
C4	1.4709	2.4815	2.3883		2.3883	2.8952	2.7970	1.5553	2.5777	3.3308	1.0900	1.0898	3.3262	2.6732	3.8386	3.3867	3.0953	3.8245	2.2010	2.2033
C5	1.4709	2.4815	2.3883	2.3883		2.7970	1.5553	2.8952	3.3262	2.6732	2.5777	3.3308	1.0900	1.0898	3.0953	3.8245	2.2010	2.2033	3.8386	3.3867
C6	2.4815	1.4709	1.5553	2.8952	2.7970		2.3883	2.3883	2.2010	2.2033	3.8386	3.3867	3.0953	3.8245	1.0900	1.0898	3.3262	2.6732	2.5777	3.3308
C7	2.4815	1.4709	2.8952	2.7970	1.5553	2.3883		2.3883	3.8386	3.3867	3.0953	3.8245	2.2010	2.2033	2.5777	3.3308	1.0900	1.0898	3.3262	2.6732
C8	2.4815	1.4709	2.7970	1.5553	2.8952	2.3883	2.3883		3.0953	3.8245	2.2010	2.2033	3.8386	3.3867	3.3262	2.6732	2.5777	3.3308	1.0900	1.0898
H9	2.0795	3.1631	1.0900	2.5777	3.3262	2.2010	3.8386	3.0953		1.7582	3.5876	2.3941	3.5876	4.1453	2.9817	2.3597	4.6927	4.4122	3.0706	4.1668
H10	2.0887	3.2773	1.0898	3.3308	2.6732	2.2033	3.3867	3.8245	1.7582		4.1453	3.6168	2.3941	3.6168	2.3597	2.8898	4.4122	3.6160	4.1668	4.8102
H11	2.0795	3.1631	3.3262	1.0900	2.5777	3.8386	3.0953	2.2010	3.5876	4.1453		1.7582	3.5876	2.3941	4.6927	4.4122	3.0706	4.1668	2.9817	2.3597
H12	2.0887	3.2773	2.6732	1.0898	3.3308	3.3867	3.8245	2.2033	2.3941	3.6168	1.7582		4.1453	3.6168	4.4122	3.6160	4.1668	4.8102	2.3597	2.8898
H13	2.0795	3.1631	2.5777	3.3262	1.0900	3.0953	2.2010	3.8386	3.5876	2.3941	3.5876	4.1453		1.7582	3.0706	4.1668	2.9817	2.3597	4.6927	4.4122
H14	2.0887	3.2773	3.3308	2.6732	1.0898	3.8245	2.2033	3.3867	4.1453	3.6168	2.3941	3.6168	1.7582		4.1668	4.8102	2.3597	2.8898	4.4122	3.6160
H15	3.1631	2.0795	2.2010	3.8386	3.0953	1.0900	2.5777	3.3262	2.9817	2.3597	4.6927	4.4122	3.0706	4.1668		1.7582	3.5876	2.3941	3.5876	4.1453
H16	3.2773	2.0887	2.2033	3.3867	3.8245	1.0898	3.3308	2.6732	2.3597	2.8898	4.4122	3.6160	4.1668	4.8102	1.7582		4.1453	3.6168	2.3941	3.6168
H17	3.1631	2.0795	3.8386	3.0953	2.2010	3.3262	1.0900	2.5777	4.6927	4.4122	3.0706	4.1668	2.9817	2.3597	3.5876	4.1453		1.7582	3.5876	2.3941
H18	3.2773	2.0887	3.3867	3.8245	2.2033	2.6732	1.0898	3.3308	4.4122	3.6160	4.1668	4.8102	2.3597	2.8898	2.3941	3.6168	1.7582		4.1453	3.6168
H19	3.1631	2.0795	3.0953	2.2010	3.8386	2.5777	3.3262	1.0900	3.0706	4.1668	2.9817	2.3597	4.6927	4.4122	3.5876	2.3941	3.5876	4.1453		1.7582
H20	3.2773	2.0887	3.8245	2.2033	3.3867	3.3308	2.6732	1.0898	4.1668	4.8102	2.3597	2.8898	4.4122	3.6160	4.1453	3.6168	2.3941	3.6168	1.7582

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.133	N1	C3	H9	107.653
N1	C3	H10	108.387	N1	C4	C8	110.133
N1	C4	H11	107.653	N1	C4	H12	108.387
N1	C5	C7	110.133	N1	C5	H13	107.653
N1	C5	H14	108.387	N2	C6	C3	110.133
N2	C6	H15	107.653	N2	C6	H16	108.387
N2	C7	C5	110.133	N2	C7	H17	107.653
N2	C7	H18	108.387	N2	C8	C4	110.133
N2	C8	H19	107.653	N2	C8	H20	108.387
C3	N1	C4	108.551	C3	N1	C5	108.551
C3	C6	H15	111.400	C3	C6	H16	111.596
C4	N1	C5	108.551	C4	C8	H19	111.400
C4	C8	H20	111.596	C5	C6	H15	95.361
C5	C6	H16	157.102	C6	N2	C7	108.551
C6	N2	C8	108.551	C6	C3	H9	111.400
C6	C3	H10	111.596	C7	N2	C8	108.551
C7	C5	H13	111.400	C7	C5	H14	111.596
C8	C4	H11	111.400	C8	C4	H12	111.597
H9	C3	H10	107.522	H11	C4	H12	107.522
H13	C5	H14	107.522	H15	C6	H16	107.522
H17	C7	H18	107.522	H19	C8	H20	107.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)