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=FULL/6-311G*

	hartrees
Energy at 0K	-344.433764
Energy at 298.15K
Nuclear repulsion energy	425.610442

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3084	2921	0.00
2	A₁'	1547	1465	0.00
3	A₁'	1382	1309	0.00
4	A₁'	1010	957	0.00
5	A₁'	833	789	0.00
6	A₁'	607	575	0.00
7	A₁"	3124	2958	0.00
8	A₁"	1287	1219	0.00
9	A₁"	1015	961	0.00
10	A₁"	96i	91i	0.00
11	A₂'	3144	2978	0.00
12	A₂'	1220	1156	0.00
13	A₂'	813	770	0.00
14	A₂"	3073	2911	104.64
15	A₂"	1533	1452	8.81
16	A₂"	1390	1317	0.76
17	A₂"	1005	952	20.55
18	A₂"	787	745	74.45
19	E'	3149	2983	80.11
19	E'	3149	2983	80.11
20	E'	3080	2917	104.73
20	E'	3080	2917	104.73
21	E'	1533	1452	16.73
21	E'	1533	1452	16.73
22	E'	1383	1309	10.05
22	E'	1383	1309	10.05
23	E'	1349	1278	0.93
23	E'	1349	1278	0.93
24	E'	1126	1066	39.58
24	E'	1126	1066	39.58
25	E'	931	882	4.90
25	E'	931	882	4.90
26	E'	840	795	4.40
26	E'	840	795	4.40
27	E'	432	409	0.01
27	E'	432	409	0.01
28	E"	3126	2960	0.00
28	E"	3126	2960	0.00
29	E"	3072	2910	0.00
29	E"	3072	2910	0.00
30	E"	1517	1437	0.00
30	E"	1517	1437	0.00
31	E"	1363	1291	0.00
31	E"	1363	1291	0.00
32	E"	1330	1260	0.00
32	E"	1330	1260	0.00
33	E"	1217	1153	0.00
33	E"	1217	1153	0.00
34	E"	1064	1008	0.00
34	E"	1064	1008	0.00
35	E"	586	555	0.00
35	E"	586	555	0.00
36	E"	324	307	0.00
36	E"	324	307	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40798.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 38640.4 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=FULL/6-311G*

A	B	C
0.08952	0.08379	0.08379

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.000	1.374	0.778
C4	1.190	-0.687	0.778
C5	-1.190	-0.687	0.778
C6	0.000	1.374	-0.778
C7	-1.190	-0.687	-0.778
C8	1.190	-0.687	-0.778
H9	0.882	1.883	1.180
H10	-0.882	1.883	1.180
H11	1.189	-1.706	1.180
H12	2.072	-0.177	1.180
H13	-2.072	-0.177	1.180
H14	-1.189	-1.706	1.180
H15	-0.882	1.883	-1.180
H16	0.882	1.883	-1.180
H17	-1.189	-1.706	-1.180
H18	-2.072	-0.177	-1.180
H19	2.072	-0.177	-1.180
H20	1.189	-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		2.5810	1.4671	1.4671	1.4671	2.4832	2.4832	2.4832	2.0823	2.0823	2.0823	2.0823	2.0823	2.0823	3.2292	3.2292	3.2292	3.2292	3.2292	3.2292
N2	2.5810		2.4832	2.4832	2.4832	1.4671	1.4671	1.4671	3.2292	3.2292	3.2292	3.2292	3.2292	3.2292	2.0823	2.0823	2.0823	2.0823	2.0823	2.0823
C3	1.4671	2.4832		2.3807	2.3807	1.5552	2.8437	2.8437	1.0951	1.0951	3.3262	2.6196	2.6196	3.3262	2.2068	2.2068	3.8386	3.2454	3.2454	3.8386
C4	1.4671	2.4832	2.3807		2.3807	2.8437	2.8437	1.5552	2.6196	3.3262	1.0951	1.0951	3.3262	2.6196	3.8386	3.2454	3.2454	3.8386	2.2068	2.2068
C5	1.4671	2.4832	2.3807	2.3807		2.8437	1.5552	2.8437	3.3262	2.6196	2.6196	3.3262	1.0951	1.0951	3.2454	3.8386	2.2068	2.2068	3.8386	3.2454
C6	2.4832	1.4671	1.5552	2.8437	2.8437		2.3807	2.3807	2.2068	2.2068	3.8386	3.2454	3.2454	3.8386	1.0951	1.0951	3.3262	2.6196	2.6196	3.3262
C7	2.4832	1.4671	2.8437	2.8437	1.5552	2.3807		2.3807	3.8386	3.2454	3.2454	3.8386	2.2068	2.2068	2.6196	3.3262	1.0951	1.0951	3.3262	2.6196
C8	2.4832	1.4671	2.8437	1.5552	2.8437	2.3807	2.3807		3.2454	3.8386	2.2068	2.2068	3.8386	3.2454	3.3262	2.6196	2.6196	3.3262	1.0951	1.0951
H9	2.0823	3.2292	1.0951	2.6196	3.3262	2.2068	3.8386	3.2454		1.7649	3.6016	2.3787	3.6016	4.1436	2.9472	2.3603	4.7687	4.3061	3.3510	4.3061
H10	2.0823	3.2292	1.0951	3.3262	2.6196	2.2068	3.2454	3.8386	1.7649		4.1436	3.6016	2.3787	3.6016	2.3603	2.9472	4.3061	3.3510	4.3061	4.7687
H11	2.0823	3.2292	3.3262	1.0951	2.6196	3.8386	3.2454	2.2068	3.6016	4.1436		1.7649	3.6016	2.3787	4.7687	4.3061	3.3510	4.3061	2.9472	2.3603
H12	2.0823	3.2292	2.6196	1.0951	3.3262	3.2454	3.8386	2.2068	2.3787	3.6016	1.7649		4.1436	3.6016	4.3061	3.3510	4.3061	4.7687	2.3603	2.9472
H13	2.0823	3.2292	2.6196	3.3262	1.0951	3.2454	2.2068	3.8386	3.6016	2.3787	3.6016	4.1436		1.7649	3.3510	4.3061	2.9472	2.3603	4.7687	4.3061
H14	2.0823	3.2292	3.3262	2.6196	1.0951	3.8386	2.2068	3.2454	4.1436	3.6016	2.3787	3.6016	1.7649		4.3061	4.7687	2.3603	2.9472	4.3061	3.3510
H15	3.2292	2.0823	2.2068	3.8386	3.2454	1.0951	2.6196	3.3262	2.9472	2.3603	4.7687	4.3061	3.3510	4.3061		1.7649	3.6016	2.3787	3.6016	4.1436
H16	3.2292	2.0823	2.2068	3.2454	3.8386	1.0951	3.3262	2.6196	2.3603	2.9472	4.3061	3.3510	4.3061	4.7687	1.7649		4.1436	3.6016	2.3787	3.6016
H17	3.2292	2.0823	3.8386	3.2454	2.2068	3.3262	1.0951	2.6196	4.7687	4.3061	3.3510	4.3061	2.9472	2.3603	3.6016	4.1436		1.7649	3.6016	2.3787
H18	3.2292	2.0823	3.2454	3.8386	2.2068	2.6196	1.0951	3.3262	4.3061	3.3510	4.3061	4.7687	2.3603	2.9472	2.3787	3.6016	1.7649		4.1436	3.6016
H19	3.2292	2.0823	3.2454	2.2068	3.8386	2.6196	3.3262	1.0951	3.3510	4.3061	2.9472	2.3603	4.7687	4.3061	3.6016	2.3787	3.6016	4.1436		1.7649
H20	3.2292	2.0823	3.8386	2.2068	3.2454	3.3262	2.6196	1.0951	4.3061	4.7687	2.3603	2.9472	4.3061	3.3510	4.1436	3.6016	2.3787	3.6016	1.7649

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.462	N1	C3	H9	107.843
N1	C3	H10	107.843	N1	C4	C8	110.462
N1	C4	H11	107.843	N1	C4	H12	107.843
N1	C5	C7	110.462	N1	C5	H13	107.843
N1	C5	H14	107.843	N2	C6	C3	110.462
N2	C6	H15	107.843	N2	C6	H16	107.843
N2	C7	C5	110.462	N2	C7	H17	107.843
N2	C7	H18	107.843	N2	C8	C4	110.462
N2	C8	H19	107.843	N2	C8	H20	107.843
C3	N1	C4	108.463	C3	N1	C5	108.463
C3	C6	H15	111.566	C3	C6	H16	111.566
C4	N1	C5	108.463	C4	C8	H19	111.566
C4	C8	H20	111.566	C5	C6	H15	101.552
C5	C6	H16	151.035	C6	N2	C7	108.463
C6	N2	C8	108.463	C6	C3	H9	111.566
C6	C3	H10	111.566	C7	N2	C8	108.463
C7	C5	H13	111.566	C7	C5	H14	111.566
C8	C4	H11	111.566	C8	C4	H12	111.566
H9	C3	H10	107.386	H11	C4	H12	107.386
H13	C5	H14	107.386	H15	C6	H16	107.386
H17	C7	H18	107.386	H19	C8	H20	107.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-344.434097
Energy at 298.15K	-344.451371
HF Energy	-343.113347
Nuclear repulsion energy	426.178618

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	2958	0.00
2	A₁	3083	2920	0.00
3	A₁	1548	1466	0.00
4	A₁	1382	1309	0.00
5	A₁	1284	1216	0.00
6	A₁	1042	987	0.00
7	A₁	1008	954	0.00
8	A₁	835	791	0.00
9	A₁	604	572	0.00
10	A₁	115	109	0.00
11	A₂	3143	2977	1.48
12	A₂	3073	2910	97.91
13	A₂	1534	1453	8.08
14	A₂	1397	1323	0.43
15	A₂	1218	1153	0.00
16	A₂	1010	957	20.82
17	A₂	818	775	17.86
18	A₂	775	734	54.81
19	E	3149	2982	76.34
19	E	3149	2982	76.34
20	E	3125	2960	2.70
20	E	3125	2960	2.70
21	E	3080	2917	102.59
21	E	3080	2917	102.59
22	E	3072	2910	0.93
22	E	3072	2910	0.93
23	E	1534	1452	16.49
23	E	1534	1452	16.49
24	E	1523	1442	0.23
24	E	1523	1442	0.23
25	E	1377	1305	9.84
25	E	1377	1305	9.84
26	E	1373	1300	0.20
26	E	1373	1300	0.20
27	E	1349	1278	0.43
27	E	1349	1278	0.43
28	E	1332	1261	1.02
28	E	1332	1261	1.02
29	E	1223	1158	0.62
29	E	1223	1158	0.62
30	E	1122	1062	38.79
30	E	1122	1062	38.79
31	E	1071	1014	0.09
31	E	1071	1014	0.09
32	E	932	883	5.05
32	E	932	883	5.05
33	E	846	801	3.82
33	E	846	801	3.82
34	E	585	554	0.13
34	E	585	554	0.13
35	E	430	407	0.03
35	E	430	407	0.03
36	E	336	318	0.00
36	E	336	318	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40952.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 38785.8 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=FULL/6-311G*

A	B	C
0.08968	0.08422	0.08422

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.292
N2	0.000	0.000	-1.292
C3	0.085	1.370	0.772
C4	1.144	-0.759	0.772
C5	-1.229	-0.611	0.772
C6	-0.085	1.370	-0.772
C7	-1.144	-0.759	-0.772
C8	1.229	-0.611	-0.772
H9	1.060	1.773	1.066
H10	-0.682	1.977	1.265
H11	1.005	-1.805	1.066
H12	2.053	-0.398	1.265
H13	-2.066	0.032	1.066
H14	-1.371	-1.579	1.265
H15	-1.060	1.773	-1.066
H16	0.682	1.977	-1.265
H17	-1.005	-1.805	-1.066
H18	-2.053	-0.398	-1.265
H19	2.066	0.032	-1.066
H20	1.371	-1.579	-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		2.5836	1.4682	1.4682	1.4682	2.4786	2.4786	2.4786	2.0784	2.0912	2.0784	2.0912	2.0784	2.0912	3.1347	3.3030	3.1347	3.3030	3.1347	3.3030
N2	2.5836		2.4786	2.4786	2.4786	1.4682	1.4682	1.4682	3.1347	3.3030	3.1347	3.3030	3.1347	3.3030	2.0784	2.0912	2.0784	2.0912	2.0784	2.0912
C3	1.4682	2.4786		2.3781	2.3781	1.5530	2.9033	2.7602	1.0951	1.0952	3.3189	2.6909	2.5506	3.3260	2.2026	2.2073	3.8273	3.4420	3.0150	3.8078
C4	1.4682	2.4786	2.3781		2.3781	2.9033	2.7602	1.5530	2.5506	3.3260	1.0951	1.0952	3.3189	2.6909	3.8273	3.4420	3.0150	3.8078	2.2026	2.2073
C5	1.4682	2.4786	2.3781	2.3781		2.7602	1.5530	2.9033	3.3189	2.6909	2.5506	3.3260	1.0951	1.0952	3.0150	3.8078	2.2026	2.2073	3.8273	3.4420
C6	2.4786	1.4682	1.5530	2.9033	2.7602		2.3781	2.3781	2.2026	2.2073	3.8273	3.4420	3.0150	3.8078	1.0951	1.0952	3.3189	2.6909	2.5506	3.3260
C7	2.4786	1.4682	2.9033	2.7602	1.5530	2.3781		2.3781	3.8273	3.4420	3.0150	3.8078	2.2026	2.2073	2.5506	3.3260	1.0951	1.0952	3.3189	2.6909
C8	2.4786	1.4682	2.7602	1.5530	2.9033	2.3781	2.3781		3.0150	3.8078	2.2026	2.2073	3.8273	3.4420	3.3189	2.6909	2.5506	3.3260	1.0951	1.0952
H9	2.0784	3.1347	1.0951	2.5506	3.3189	2.2026	3.8273	3.0150		1.7654	3.5785	2.3954	3.5785	4.1458	3.0068	2.3700	4.6489	4.4540	2.9301	4.0944
H10	2.0912	3.3030	1.0952	3.3260	2.6909	2.2073	3.4420	3.8078	1.7654		4.1458	3.6218	2.3954	3.6218	2.3700	2.8741	4.4540	3.7310	4.0944	4.8226
H11	2.0784	3.1347	3.3189	1.0951	2.5506	3.8273	3.0150	2.2026	3.5785	4.1458		1.7654	3.5785	2.3954	4.6489	4.4540	2.9301	4.0944	3.0068	2.3700
H12	2.0912	3.3030	2.6909	1.0952	3.3260	3.4420	3.8078	2.2073	2.3954	3.6218	1.7654		4.1458	3.6218	4.4540	3.7310	4.0944	4.8226	2.3700	2.8741
H13	2.0784	3.1347	2.5506	3.3189	1.0951	3.0150	2.2026	3.8273	3.5785	2.3954	3.5785	4.1458		1.7654	2.9301	4.0944	3.0068	2.3700	4.6489	4.4540
H14	2.0912	3.3030	3.3260	2.6909	1.0952	3.8078	2.2073	3.4420	4.1458	3.6218	2.3954	3.6218	1.7654		4.0944	4.8226	2.3700	2.8741	4.4540	3.7310
H15	3.1347	2.0784	2.2026	3.8273	3.0150	1.0951	2.5506	3.3189	3.0068	2.3700	4.6489	4.4540	2.9301	4.0944		1.7654	3.5785	2.3954	3.5785	4.1458
H16	3.3030	2.0912	2.2073	3.4420	3.8078	1.0952	3.3260	2.6909	2.3700	2.8741	4.4540	3.7310	4.0944	4.8226	1.7654		4.1458	3.6218	2.3954	3.6218
H17	3.1347	2.0784	3.8273	3.0150	2.2026	3.3189	1.0951	2.5506	4.6489	4.4540	2.9301	4.0944	3.0068	2.3700	3.5785	4.1458		1.7654	3.5785	2.3954
H18	3.3030	2.0912	3.4420	3.8078	2.2073	2.6909	1.0952	3.3260	4.4540	3.7310	4.0944	4.8226	2.3700	2.8741	2.3954	3.6218	1.7654		4.1458	3.6218
H19	3.1347	2.0784	3.0150	2.2026	3.8273	2.5506	3.3189	1.0951	2.9301	4.0944	3.0068	2.3700	4.6489	4.4540	3.5785	2.3954	3.5785	4.1458		1.7654
H20	3.3030	2.0912	3.8078	2.2073	3.4420	3.3260	2.6909	1.0952	4.0944	4.8226	2.3700	2.8741	4.4540	3.7310	4.1458	3.6218	2.3954	3.6218	1.7654

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.221	N1	C3	H9	107.457
N1	C3	H10	108.455	N1	C4	C8	110.221
N1	C4	H11	107.457	N1	C4	H12	108.455
N1	C5	C7	110.221	N1	C5	H13	107.457
N1	C5	H14	108.455	N2	C6	C3	110.221
N2	C6	H15	107.457	N2	C6	H16	108.455
N2	C7	C5	110.221	N2	C7	H17	107.457
N2	C7	H18	108.455	N2	C8	C4	110.221
N2	C8	H19	107.457	N2	C8	H20	108.455
C3	N1	C4	108.170	C3	N1	C5	108.170
C3	C6	H15	111.382	C3	C6	H16	111.754
C4	N1	C5	108.170	C4	C8	H19	111.382
C4	C8	H20	111.754	C5	C6	H15	92.581
C5	C6	H16	160.001	C6	N2	C7	108.170
C6	N2	C8	108.170	C6	C3	H9	111.382
C6	C3	H10	111.754	C7	N2	C8	108.170
C7	C5	H13	111.382	C7	C5	H14	111.754
C8	C4	H11	111.382	C8	C4	H12	111.754
H9	C3	H10	107.409	H11	C4	H12	107.409
H13	C5	H14	107.409	H15	C6	H16	107.409
H17	C7	H18	107.409	H19	C8	H20	107.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)