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 MP2/6-311G**

	hartrees
Energy at 0K	-344.371967
Energy at 298.15K
Nuclear repulsion energy	425.069412

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3077	2924	0.00
2	A₁'	1514	1438	0.00
3	A₁'	1375	1307	0.00
4	A₁'	1002	952	0.00
5	A₁'	828	787	0.00
6	A₁'	604	574	0.00
7	A₁"	3119	2964	0.00
8	A₁"	1273	1209	0.00
9	A₁"	984	935	0.00
10	A₁"	96i	91i	0.00
11	A₂'	3140	2983	0.00
12	A₂'	1211	1151	0.00
13	A₂'	805	765	0.00
14	A₂"	3067	2914	101.27
15	A₂"	1499	1425	6.19
16	A₂"	1385	1316	3.11
17	A₂"	999	949	21.24
18	A₂"	781	742	70.30
19	E'	3145	2988	79.66
19	E'	3145	2988	79.66
20	E'	3074	2920	103.89
20	E'	3074	2920	103.89
21	E'	1504	1429	10.65
21	E'	1504	1429	10.65
22	E'	1374	1306	10.71
22	E'	1374	1306	10.71
23	E'	1342	1275	0.20
23	E'	1342	1275	0.20
24	E'	1119	1064	39.01
24	E'	1119	1064	39.01
25	E'	924	878	5.14
25	E'	924	878	5.14
26	E'	831	790	3.00
26	E'	831	790	3.00
27	E'	422	401	0.00
27	E'	422	401	0.00
28	E"	3121	2965	0.00
28	E"	3121	2965	0.00
29	E"	3066	2913	0.00
29	E"	3066	2913	0.00
30	E"	1487	1413	0.00
30	E"	1487	1413	0.00
31	E"	1352	1284	0.00
31	E"	1352	1284	0.00
32	E"	1321	1255	0.00
32	E"	1321	1255	0.00
33	E"	1201	1141	0.00
33	E"	1201	1141	0.00
34	E"	1053	1001	0.00
34	E"	1053	1001	0.00
35	E"	578	550	0.00
35	E"	578	550	0.00
36	E"	310	295	0.00
36	E"	310	295	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40506.9 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 38489.7 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 MP2/6-311G**

A	B	C
0.08931	0.08356	0.08356

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

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

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.293
N2	0.000	0.000	-1.293
C3	0.000	1.376	0.780
C4	1.192	-0.688	0.780
C5	-1.192	-0.688	0.780
C6	0.000	1.376	-0.780
C7	-1.192	-0.688	-0.780
C8	1.192	-0.688	-0.780
H9	0.886	1.883	1.179
H10	-0.886	1.883	1.179
H11	1.188	-1.709	1.179
H12	2.074	-0.174	1.179
H13	-2.074	-0.174	1.179
H14	-1.188	-1.709	1.179
H15	-0.886	1.883	-1.179
H16	0.886	1.883	-1.179
H17	-1.188	-1.709	-1.179
H18	-2.074	-0.174	-1.179
H19	2.074	-0.174	-1.179
H20	1.188	-1.709	-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		2.5856	1.4688	1.4688	1.4688	2.4878	2.4878	2.4878	2.0842	2.0842	2.0842	2.0842	2.0842	2.0842	3.2309	3.2309	3.2309	3.2309	3.2309	3.2309
N2	2.5856		2.4878	2.4878	2.4878	1.4688	1.4688	1.4688	3.2309	3.2309	3.2309	3.2309	3.2309	3.2309	2.0842	2.0842	2.0842	2.0842	2.0842	2.0842
C3	1.4688	2.4878		2.3837	2.3837	1.5592	2.8484	2.8484	1.0958	1.0958	3.3298	2.6199	2.6199	3.3298	2.2083	2.2083	3.8422	3.2465	3.2465	3.8422
C4	1.4688	2.4878	2.3837		2.3837	2.8484	2.8484	1.5592	2.6199	3.3298	1.0958	1.0958	3.3298	2.6199	3.8422	3.2465	3.2465	3.8422	2.2083	2.2083
C5	1.4688	2.4878	2.3837	2.3837		2.8484	1.5592	2.8484	3.3298	2.6199	2.6199	3.3298	1.0958	1.0958	3.2465	3.8422	2.2083	2.2083	3.8422	3.2465
C6	2.4878	1.4688	1.5592	2.8484	2.8484		2.3837	2.3837	2.2083	2.2083	3.8422	3.2465	3.2465	3.8422	1.0958	1.0958	3.3298	2.6199	2.6199	3.3298
C7	2.4878	1.4688	2.8484	2.8484	1.5592	2.3837		2.3837	3.8422	3.2465	3.2465	3.8422	2.2083	2.2083	2.6199	3.3298	1.0958	1.0958	3.3298	2.6199
C8	2.4878	1.4688	2.8484	1.5592	2.8484	2.3837	2.3837		3.2465	3.8422	2.2083	2.2083	3.8422	3.2465	3.3298	2.6199	2.6199	3.3298	1.0958	1.0958
H9	2.0842	3.2309	1.0958	2.6199	3.3298	2.2083	3.8422	3.2465		1.7717	3.6045	2.3758	3.6045	4.1475	2.9488	2.3573	4.7706	4.3069	3.3468	4.3069
H10	2.0842	3.2309	1.0958	3.3298	2.6199	2.2083	3.2465	3.8422	1.7717		4.1475	3.6045	2.3758	3.6045	2.3573	2.9488	4.3069	3.3468	4.3069	4.7706
H11	2.0842	3.2309	3.3298	1.0958	2.6199	3.8422	3.2465	2.2083	3.6045	4.1475		1.7717	3.6045	2.3758	4.7706	4.3069	3.3468	4.3069	2.9488	2.3573
H12	2.0842	3.2309	2.6199	1.0958	3.3298	3.2465	3.8422	2.2083	2.3758	3.6045	1.7717		4.1475	3.6045	4.3069	3.3468	4.3069	4.7706	2.3573	2.9488
H13	2.0842	3.2309	2.6199	3.3298	1.0958	3.2465	2.2083	3.8422	3.6045	2.3758	3.6045	4.1475		1.7717	3.3468	4.3069	2.9488	2.3573	4.7706	4.3069
H14	2.0842	3.2309	3.3298	2.6199	1.0958	3.8422	2.2083	3.2465	4.1475	3.6045	2.3758	3.6045	1.7717		4.3069	4.7706	2.3573	2.9488	4.3069	3.3468
H15	3.2309	2.0842	2.2083	3.8422	3.2465	1.0958	2.6199	3.3298	2.9488	2.3573	4.7706	4.3069	3.3468	4.3069		1.7717	3.6045	2.3758	3.6045	4.1475
H16	3.2309	2.0842	2.2083	3.2465	3.8422	1.0958	3.3298	2.6199	2.3573	2.9488	4.3069	3.3468	4.3069	4.7706	1.7717		4.1475	3.6045	2.3758	3.6045
H17	3.2309	2.0842	3.8422	3.2465	2.2083	3.3298	1.0958	2.6199	4.7706	4.3069	3.3468	4.3069	2.9488	2.3573	3.6045	4.1475		1.7717	3.6045	2.3758
H18	3.2309	2.0842	3.2465	3.8422	2.2083	2.6199	1.0958	3.3298	4.3069	3.3468	4.3069	4.7706	2.3573	2.9488	2.3758	3.6045	1.7717		4.1475	3.6045
H19	3.2309	2.0842	3.2465	2.2083	3.8422	2.6199	3.3298	1.0958	3.3468	4.3069	2.9488	2.3573	4.7706	4.3069	3.6045	2.3758	3.6045	4.1475		1.7717
H20	3.2309	2.0842	3.8422	2.2083	3.2465	3.3298	2.6199	1.0958	4.3069	4.7706	2.3573	2.9488	4.3069	3.3468	4.1475	3.6045	2.3758	3.6045	1.7717

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.450	N1	C3	H9	107.829
N1	C3	H10	107.829	N1	C4	C8	110.450
N1	C4	H11	107.829	N1	C4	H12	107.829
N1	C5	C7	110.450	N1	C5	H13	107.829
N1	C5	H14	107.829	N2	C6	C3	110.450
N2	C6	H15	107.829	N2	C6	H16	107.829
N2	C7	C5	110.450	N2	C7	H17	107.829
N2	C7	H18	107.829	N2	C8	C4	110.450
N2	C8	H19	107.829	N2	C8	H20	107.829
C3	N1	C4	108.475	C3	N1	C5	108.475
C3	C6	H15	111.354	C3	C6	H16	111.354
C4	N1	C5	108.475	C4	C8	H19	111.354
C4	C8	H20	111.354	C5	C6	H15	101.321
C5	C6	H16	150.786	C6	N2	C7	108.475
C6	N2	C8	108.475	C6	C3	H9	111.354
C6	C3	H10	111.354	C7	N2	C8	108.475
C7	C5	H13	111.354	C7	C5	H14	111.354
C8	C4	H11	111.354	C8	C4	H12	111.354
H9	C3	H10	107.874	H11	C4	H12	107.874
H13	C5	H14	107.874	H15	C6	H16	107.874
H17	C7	H18	107.874	H19	C8	H20	107.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-344.372352
Energy at 298.15K	-344.389582
HF Energy	-343.128649
Nuclear repulsion energy	425.703803

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2964	0.00
2	A₁	3077	2924	0.00
3	A₁	1518	1443	0.00
4	A₁	1376	1307	0.00
5	A₁	1272	1208	0.00
6	A₁	1032	981	0.00
7	A₁	999	949	0.00
8	A₁	830	789	0.00
9	A₁	600	570	0.00
10	A₁	118	112	0.00
11	A₂	3138	2982	2.32
12	A₂	3067	2914	92.76
13	A₂	1505	1430	5.65
14	A₂	1392	1322	2.07
15	A₂	1208	1148	0.00
16	A₂	1006	956	21.59
17	A₂	813	773	21.18
18	A₂	765	727	47.16
19	E	3144	2988	74.84
19	E	3144	2988	74.84
20	E	3121	2965	4.48
20	E	3121	2965	4.48
21	E	3074	2920	100.23
21	E	3074	2920	100.23
22	E	3067	2914	1.46
22	E	3067	2914	1.46
23	E	1508	1433	10.49
23	E	1508	1433	10.49
24	E	1496	1421	0.21
24	E	1496	1421	0.21
25	E	1369	1301	9.38
25	E	1369	1301	9.38
26	E	1365	1297	1.29
26	E	1365	1297	1.29
27	E	1341	1274	0.31
27	E	1341	1274	0.31
28	E	1322	1256	0.46
28	E	1322	1256	0.46
29	E	1211	1150	0.44
29	E	1211	1150	0.44
30	E	1115	1059	37.92
30	E	1115	1059	37.92
31	E	1065	1012	0.07
31	E	1065	1012	0.07
32	E	924	878	5.42
32	E	924	878	5.42
33	E	838	797	2.64
33	E	838	797	2.64
34	E	578	549	0.09
34	E	578	549	0.09
35	E	421	400	0.01
35	E	421	400	0.01
36	E	328	311	0.00
36	E	328	311	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40700.2 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 38673.3 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 MP2/6-311G**

A	B	C
0.08949	0.08404	0.08404

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

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

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.295
N2	0.000	0.000	-1.295
C3	0.092	1.371	0.773
C4	1.142	-0.765	0.773
C5	-1.234	-0.606	0.773
C6	-0.092	1.371	-0.773
C7	-1.142	-0.765	-0.773
C8	1.234	-0.606	-0.773
H9	1.077	1.763	1.053
H10	-0.667	1.986	1.269
H11	0.988	-1.814	1.053
H12	2.054	-0.415	1.269
H13	-2.065	0.051	1.053
H14	-1.387	-1.571	1.269
H15	-1.077	1.763	-1.053
H16	0.667	1.986	-1.269
H17	-0.988	-1.814	-1.053
H18	-2.054	-0.415	-1.269
H19	2.065	0.051	-1.053
H20	1.387	-1.571	-1.269

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		2.5894	1.4703	1.4703	1.4703	2.4828	2.4828	2.4828	2.0796	2.0956	2.0796	2.0956	2.0796	2.0956	3.1271	3.3112	3.1271	3.3112	3.1271	3.3112
N2	2.5894		2.4828	2.4828	2.4828	1.4703	1.4703	1.4703	3.1271	3.3112	3.1271	3.3112	3.1271	3.3112	2.0796	2.0956	2.0796	2.0956	2.0796	2.0956
C3	1.4703	2.4828		2.3808	2.3808	1.5567	2.9116	2.7574	1.0960	1.0958	3.3208	2.6997	2.5444	3.3303	2.2030	2.2088	3.8271	3.4594	2.9949	3.8084
C4	1.4703	2.4828	2.3808		2.3808	2.9116	2.7574	1.5567	2.5444	3.3303	1.0960	1.0958	3.3208	2.6997	3.8271	3.4594	2.9949	3.8084	2.2030	2.2088
C5	1.4703	2.4828	2.3808	2.3808		2.7574	1.5567	2.9116	3.3208	2.6997	2.5444	3.3303	1.0960	1.0958	2.9949	3.8084	2.2030	2.2088	3.8271	3.4594
C6	2.4828	1.4703	1.5567	2.9116	2.7574		2.3808	2.3808	2.2030	2.2088	3.8271	3.4594	2.9949	3.8084	1.0960	1.0958	3.3208	2.6997	2.5444	3.3303
C7	2.4828	1.4703	2.9116	2.7574	1.5567	2.3808		2.3808	3.8271	3.4594	2.9949	3.8084	2.2030	2.2088	2.5444	3.3303	1.0960	1.0958	3.3208	2.6997
C8	2.4828	1.4703	2.7574	1.5567	2.9116	2.3808	2.3808		2.9949	3.8084	2.2030	2.2088	3.8271	3.4594	3.3208	2.6997	2.5444	3.3303	1.0960	1.0958
H9	2.0796	3.1271	1.0960	2.5444	3.3208	2.2030	3.8271	2.9949		1.7714	3.5776	2.3970	3.5776	4.1507	3.0123	2.3686	4.6358	4.4652	2.8881	4.0745
H10	2.0956	3.3112	1.0958	3.3303	2.6997	2.2088	3.4594	3.8084	1.7714		4.1507	3.6295	2.3970	3.6295	2.3686	2.8675	4.4652	3.7596	4.0745	4.8287
H11	2.0796	3.1271	3.3208	1.0960	2.5444	3.8271	2.9949	2.2030	3.5776	4.1507		1.7714	3.5776	2.3970	4.6358	4.4652	2.8881	4.0745	3.0123	2.3686
H12	2.0956	3.3112	2.6997	1.0958	3.3303	3.4594	3.8084	2.2088	2.3970	3.6295	1.7714		4.1507	3.6295	4.4652	3.7596	4.0745	4.8287	2.3686	2.8675
H13	2.0796	3.1271	2.5444	3.3208	1.0960	2.9949	2.2030	3.8271	3.5776	2.3970	3.5776	4.1507		1.7714	2.8881	4.0745	3.0123	2.3686	4.6358	4.4652
H14	2.0956	3.3112	3.3303	2.6997	1.0958	3.8084	2.2088	3.4594	4.1507	3.6295	2.3970	3.6295	1.7714		4.0745	4.8287	2.3686	2.8675	4.4652	3.7596
H15	3.1271	2.0796	2.2030	3.8271	2.9949	1.0960	2.5444	3.3208	3.0123	2.3686	4.6358	4.4652	2.8881	4.0745		1.7714	3.5776	2.3970	3.5776	4.1507
H16	3.3112	2.0956	2.2088	3.4594	3.8084	1.0958	3.3303	2.6997	2.3686	2.8675	4.4652	3.7596	4.0745	4.8287	1.7714		4.1507	3.6295	2.3970	3.6295
H17	3.1271	2.0796	3.8271	2.9949	2.2030	3.3208	1.0960	2.5444	4.6358	4.4652	2.8881	4.0745	3.0123	2.3686	3.5776	4.1507		1.7714	3.5776	2.3970
H18	3.3112	2.0956	3.4594	3.8084	2.2088	2.6997	1.0958	3.3303	4.4652	3.7596	4.0745	4.8287	2.3686	2.8675	2.3970	3.6295	1.7714		4.1507	3.6295
H19	3.1271	2.0796	2.9949	2.2030	3.8271	2.5444	3.3208	1.0960	2.8881	4.0745	3.0123	2.3686	4.6358	4.4652	3.5776	2.3970	3.5776	4.1507		1.7714
H20	3.3112	2.0956	3.8084	2.2088	3.4594	3.3303	2.6997	1.0958	4.0745	4.8287	2.3686	2.8675	4.4652	3.7596	4.1507	3.6295	2.3970	3.6295	1.7714

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.184	N1	C3	H9	107.362
N1	C3	H10	108.629	N1	C4	C8	110.184
N1	C4	H11	107.362	N1	C4	H12	108.629
N1	C5	C7	110.184	N1	C5	H13	107.362
N1	C5	H14	108.629	N2	C6	C3	110.184
N2	C6	H15	107.362	N2	C6	H16	108.629
N2	C7	C5	110.184	N2	C7	H17	107.362
N2	C7	H18	108.629	N2	C8	C4	110.184
N2	C8	H19	107.362	N2	C8	H20	108.629
C3	N1	C4	108.122	C3	N1	C5	108.122
C3	C6	H15	111.107	C3	C6	H16	111.577
C4	N1	C5	108.122	C4	C8	H19	111.107
C4	C8	H20	111.577	C5	C6	H15	91.563
C5	C6	H16	160.596	C6	N2	C7	108.122
C6	N2	C8	108.122	C6	C3	H9	111.107
C6	C3	H10	111.577	C7	N2	C8	108.122
C7	C5	H13	111.107	C7	C5	H14	111.577
C8	C4	H11	111.107	C8	C4	H12	111.577
H9	C3	H10	107.839	H11	C4	H12	107.839
H13	C5	H14	107.839	H15	C6	H16	107.839
H17	C7	H18	107.839	H19	C8	H20	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

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

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: MP2/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)