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/6-31G**

	hartrees
Energy at 0K	-344.294319
Energy at 298.15K
Nuclear repulsion energy	425.985674

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3128	2923	0.00
2	A₁'	1554	1452	0.00
3	A₁'	1401	1309	0.00
4	A₁'	1013	947	0.00
5	A₁'	835	780	0.00
6	A₁'	615	574	0.00
7	A₁"	3174	2965	0.00
8	A₁"	1298	1212	0.00
9	A₁"	1034	966	0.00
10	A₁"	44i	41i	0.00
11	A₂'	3192	2983	0.00
12	A₂'	1222	1142	0.00
13	A₂'	825	771	0.00
14	A₂"	3119	2914	93.16
15	A₂"	1543	1442	2.85
16	A₂"	1416	1323	6.13
17	A₂"	1009	943	20.03
18	A₂"	786	734	64.49
19	E'	3198	2988	72.86
19	E'	3198	2988	72.86
20	E'	3124	2919	92.22
20	E'	3124	2919	92.22
21	E'	1543	1442	7.04
21	E'	1543	1442	7.04
22	E'	1386	1295	9.71
22	E'	1386	1295	9.71
23	E'	1365	1276	0.18
23	E'	1365	1276	0.18
24	E'	1130	1056	37.23
24	E'	1130	1056	37.23
25	E'	938	877	5.48
25	E'	938	877	5.48
26	E'	851	795	3.11
26	E'	851	795	3.11
27	E'	430	402	0.00
27	E'	430	402	0.00
28	E"	3176	2968	0.00
28	E"	3176	2968	0.00
29	E"	3117	2913	0.00
29	E"	3117	2913	0.00
30	E"	1529	1429	0.00
30	E"	1529	1429	0.00
31	E"	1377	1287	0.00
31	E"	1377	1287	0.00
32	E"	1356	1267	0.00
32	E"	1356	1267	0.00
33	E"	1232	1151	0.00
33	E"	1232	1151	0.00
34	E"	1075	1004	0.00
34	E"	1075	1004	0.00
35	E"	589	551	0.00
35	E"	589	551	0.00
36	E"	329	308	0.00
36	E"	329	308	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41307.2 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 38597.4 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/6-31G**

A	B	C
0.08947	0.08398	0.08398

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.287
N2	0.000	0.000	-1.287
C3	0.000	1.376	0.776
C4	1.191	-0.688	0.776
C5	-1.191	-0.688	0.776
C6	0.000	1.376	-0.776
C7	-1.191	-0.688	-0.776
C8	1.191	-0.688	-0.776
H9	0.881	1.880	1.177
H10	-0.881	1.880	1.177
H11	1.188	-1.703	1.177
H12	2.069	-0.178	1.177
H13	-2.069	-0.178	1.177
H14	-1.188	-1.703	1.177
H15	-0.881	1.880	-1.177
H16	0.881	1.880	-1.177
H17	-1.188	-1.703	-1.177
H18	-2.069	-0.178	-1.177
H19	2.069	-0.178	-1.177
H20	1.188	-1.703	-1.177

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		2.5741	1.4676	1.4676	1.4676	2.4800	2.4800	2.4800	2.0793	2.0793	2.0793	2.0793	2.0793	2.0793	3.2220	3.2220	3.2220	3.2220	3.2220	3.2220
N2	2.5741		2.4800	2.4800	2.4800	1.4676	1.4676	1.4676	3.2220	3.2220	3.2220	3.2220	3.2220	3.2220	2.0793	2.0793	2.0793	2.0793	2.0793	2.0793
C3	1.4676	2.4800		2.3830	2.3830	1.5526	2.8441	2.8441	1.0910	1.0910	3.3241	2.6179	2.6179	3.3241	2.2010	2.2010	3.8345	3.2415	3.2415	3.8345
C4	1.4676	2.4800	2.3830		2.3830	2.8441	2.8441	1.5526	2.6179	3.3241	1.0910	1.0910	3.3241	2.6179	3.8345	3.2415	3.2415	3.8345	2.2010	2.2010
C5	1.4676	2.4800	2.3830	2.3830		2.8441	1.5526	2.8441	3.3241	2.6179	2.6179	3.3241	1.0910	1.0910	3.2415	3.8345	2.2010	2.2010	3.8345	3.2415
C6	2.4800	1.4676	1.5526	2.8441	2.8441		2.3830	2.3830	2.2010	2.2010	3.8345	3.2415	3.2415	3.8345	1.0910	1.0910	3.3241	2.6179	2.6179	3.3241
C7	2.4800	1.4676	2.8441	2.8441	1.5526	2.3830		2.3830	3.8345	3.2415	3.2415	3.8345	2.2010	2.2010	2.6179	3.3241	1.0910	1.0910	3.3241	2.6179
C8	2.4800	1.4676	2.8441	1.5526	2.8441	2.3830	2.3830		3.2415	3.8345	2.2010	2.2010	3.8345	3.2415	3.3241	2.6179	2.6179	3.3241	1.0910	1.0910
H9	2.0793	3.2220	1.0910	2.6179	3.3241	2.2010	3.8345	3.2415		1.7610	3.5963	2.3765	3.5963	4.1375	2.9394	2.3535	4.7600	4.2980	3.3446	4.2980
H10	2.0793	3.2220	1.0910	3.3241	2.6179	2.2010	3.2415	3.8345	1.7610		4.1375	3.5963	2.3765	3.5963	2.3535	2.9394	4.2980	3.3446	4.2980	4.7600
H11	2.0793	3.2220	3.3241	1.0910	2.6179	3.8345	3.2415	2.2010	3.5963	4.1375		1.7610	3.5963	2.3765	4.7600	4.2980	3.3446	4.2980	2.9394	2.3535
H12	2.0793	3.2220	2.6179	1.0910	3.3241	3.2415	3.8345	2.2010	2.3765	3.5963	1.7610		4.1375	3.5963	4.2980	3.3446	4.2980	4.7600	2.3535	2.9394
H13	2.0793	3.2220	2.6179	3.3241	1.0910	3.2415	2.2010	3.8345	3.5963	2.3765	3.5963	4.1375		1.7610	3.3446	4.2980	2.9394	2.3535	4.7600	4.2980
H14	2.0793	3.2220	3.3241	2.6179	1.0910	3.8345	2.2010	3.2415	4.1375	3.5963	2.3765	3.5963	1.7610		4.2980	4.7600	2.3535	2.9394	4.2980	3.3446
H15	3.2220	2.0793	2.2010	3.8345	3.2415	1.0910	2.6179	3.3241	2.9394	2.3535	4.7600	4.2980	3.3446	4.2980		1.7610	3.5963	2.3765	3.5963	4.1375
H16	3.2220	2.0793	2.2010	3.2415	3.8345	1.0910	3.3241	2.6179	2.3535	2.9394	4.2980	3.3446	4.2980	4.7600	1.7610		4.1375	3.5963	2.3765	3.5963
H17	3.2220	2.0793	3.8345	3.2415	2.2010	3.3241	1.0910	2.6179	4.7600	4.2980	3.3446	4.2980	2.9394	2.3535	3.5963	4.1375		1.7610	3.5963	2.3765
H18	3.2220	2.0793	3.2415	3.8345	2.2010	2.6179	1.0910	3.3241	4.2980	3.3446	4.2980	4.7600	2.3535	2.9394	2.3765	3.5963	1.7610		4.1375	3.5963
H19	3.2220	2.0793	3.2415	2.2010	3.8345	2.6179	3.3241	1.0910	3.3446	4.2980	2.9394	2.3535	4.7600	4.2980	3.5963	2.3765	3.5963	4.1375		1.7610
H20	3.2220	2.0793	3.8345	2.2010	3.2415	3.3241	2.6179	1.0910	4.2980	4.7600	2.3535	2.9394	4.2980	3.3446	4.1375	3.5963	2.3765	3.5963	1.7610

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.368	N1	C3	H9	107.810
N1	C3	H10	107.810	N1	C4	C8	110.368
N1	C4	H11	107.810	N1	C4	H12	107.810
N1	C5	C7	110.368	N1	C5	H13	107.810
N1	C5	H14	107.810	N2	C6	C3	110.368
N2	C6	H15	107.810	N2	C6	H16	107.810
N2	C7	C5	110.368	N2	C7	H17	107.810
N2	C7	H18	107.810	N2	C8	C4	110.368
N2	C8	H19	107.810	N2	C8	H20	107.810
C3	N1	C4	108.560	C3	N1	C5	108.560
C3	C6	H15	111.533	C3	C6	H16	111.533
C4	N1	C5	108.560	C4	C8	H19	111.533
C4	C8	H20	111.533	C5	C6	H15	101.412
C5	C6	H16	150.935	C6	N2	C7	108.560
C6	N2	C8	108.560	C6	C3	H9	111.533
C6	C3	H10	111.533	C7	N2	C8	108.560
C7	C5	H13	111.533	C7	C5	H14	111.533
C8	C4	H11	111.533	C8	C4	H12	111.533
H9	C3	H10	107.622	H11	C4	H12	107.622
H13	C5	H14	107.622	H15	C6	H16	107.622
H17	C7	H18	107.622	H19	C8	H20	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-344.294351
Energy at 298.15K	-344.311542
HF Energy	-343.068638
Nuclear repulsion energy	426.211822

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	2965	0.00
2	A₁	3128	2923	0.00
3	A₁	1556	1454	0.00
4	A₁	1401	1309	0.00
5	A₁	1297	1212	0.00
6	A₁	1039	971	0.00
7	A₁	1012	945	0.00
8	A₁	836	781	0.00
9	A₁	613	573	0.00
10	A₁	62	58	0.00
11	A₂	3192	2982	0.64
12	A₂	3118	2914	90.40
13	A₂	1544	1442	2.71
14	A₂	1416	1324	5.60
15	A₂	1221	1141	0.00
16	A₂	1012	946	20.09
17	A₂	825	770	4.38
18	A₂	783	731	59.50
19	E	3198	2988	71.27
19	E	3198	2988	71.27
20	E	3176	2967	1.23
20	E	3176	2967	1.23
21	E	3124	2919	91.52
21	E	3124	2919	91.52
22	E	3117	2913	0.51
22	E	3117	2913	0.51
23	E	1544	1443	6.92
23	E	1544	1443	6.92
24	E	1531	1431	0.14
24	E	1531	1431	0.14
25	E	1385	1294	8.26
25	E	1385	1294	8.26
26	E	1382	1291	1.33
26	E	1382	1291	1.33
27	E	1366	1276	0.24
27	E	1366	1276	0.24
28	E	1349	1261	0.22
28	E	1349	1261	0.22
29	E	1233	1152	0.15
29	E	1233	1152	0.15
30	E	1129	1055	36.88
30	E	1129	1055	36.88
31	E	1075	1005	0.03
31	E	1075	1005	0.03
32	E	939	877	5.66
32	E	939	877	5.66
33	E	853	797	2.94
33	E	853	797	2.94
34	E	589	550	0.04
34	E	589	550	0.04
35	E	429	401	0.01
35	E	429	401	0.01
36	E	331	309	0.00
36	E	331	309	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41360.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 38647.4 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/6-31G**

A	B	C
0.08953	0.08415	0.08415

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

Geometric Data calculated at MP2=FULL/6-31G**

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	0.055	1.374	0.774
C4	1.162	-0.735	0.774
C5	-1.217	-0.639	0.774
C6	-0.055	1.374	-0.774
C7	-1.162	-0.735	-0.774
C8	1.217	-0.639	-0.774
H9	0.998	1.812	1.106
H10	-0.754	1.944	1.234
H11	1.070	-1.770	1.106
H12	2.060	-0.319	1.234
H13	-2.068	-0.042	1.106
H14	-1.306	-1.624	1.234
H15	-0.998	1.812	-1.106
H16	0.754	1.944	-1.234
H17	-1.070	-1.770	-1.106
H18	-2.060	-0.319	-1.234
H19	2.068	-0.042	-1.106
H20	1.306	-1.624	-1.234

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		2.5757	1.4680	1.4680	1.4680	2.4783	2.4783	2.4783	2.0761	2.0852	2.0761	2.0852	2.0761	2.0852	3.1635	3.2722	3.1635	3.2722	3.1635	3.2722
N2	2.5757		2.4783	2.4783	2.4783	1.4680	1.4680	1.4680	3.1635	3.2722	3.1635	3.2722	3.1635	3.2722	2.0761	2.0852	2.0761	2.0852	2.0761	2.0852
C3	1.4680	2.4783		2.3818	2.3818	1.5517	2.8853	2.7930	1.0910	1.0910	3.3203	2.6643	2.5731	3.3251	2.1986	2.2014	3.8319	3.3725	3.0966	3.8197
C4	1.4680	2.4783	2.3818		2.3818	2.8853	2.7930	1.5517	2.5731	3.3251	1.0910	1.0910	3.3203	2.6643	3.8319	3.3725	3.0966	3.8197	2.1986	2.2014
C5	1.4680	2.4783	2.3818	2.3818		2.7930	1.5517	2.8853	3.3203	2.6643	2.5731	3.3251	1.0910	1.0910	3.0966	3.8197	2.1986	2.2014	3.8319	3.3725
C6	2.4783	1.4680	1.5517	2.8853	2.7930		2.3818	2.3818	2.1986	2.2014	3.8319	3.3725	3.0966	3.8197	1.0910	1.0910	3.3203	2.6643	2.5731	3.3251
C7	2.4783	1.4680	2.8853	2.7930	1.5517	2.3818		2.3818	3.8319	3.3725	3.0966	3.8197	2.1986	2.2014	2.5731	3.3251	1.0910	1.0910	3.3203	2.6643
C8	2.4783	1.4680	2.7930	1.5517	2.8853	2.3818	2.3818		3.0966	3.8197	2.1986	2.2014	3.8319	3.3725	3.3203	2.6643	2.5731	3.3251	1.0910	1.0910
H9	2.0761	3.1635	1.0910	2.5731	3.3203	2.1986	3.8319	3.0966		1.7610	3.5821	2.3842	3.5821	4.1390	2.9790	2.3569	4.6898	4.4008	3.0777	4.1688
H10	2.0852	3.2722	1.0910	3.3251	2.6643	2.2014	3.3725	3.8197	1.7610		4.1390	3.6105	2.3842	3.6105	2.3569	2.8927	4.4008	3.5947	4.1688	4.8030
H11	2.0761	3.1635	3.3203	1.0910	2.5731	3.8319	3.0966	2.1986	3.5821	4.1390		1.7610	3.5821	2.3842	4.6898	4.4008	3.0777	4.1688	2.9790	2.3569
H12	2.0852	3.2722	2.6643	1.0910	3.3251	3.3725	3.8197	2.2014	2.3842	3.6105	1.7610		4.1390	3.6105	4.4008	3.5947	4.1688	4.8030	2.3569	2.8927
H13	2.0761	3.1635	2.5731	3.3203	1.0910	3.0966	2.1986	3.8319	3.5821	2.3842	3.5821	4.1390		1.7610	3.0777	4.1688	2.9790	2.3569	4.6898	4.4008
H14	2.0852	3.2722	3.3251	2.6643	1.0910	3.8197	2.2014	3.3725	4.1390	3.6105	2.3842	3.6105	1.7610		4.1688	4.8030	2.3569	2.8927	4.4008	3.5947
H15	3.1635	2.0761	2.1986	3.8319	3.0966	1.0910	2.5731	3.3203	2.9790	2.3569	4.6898	4.4008	3.0777	4.1688		1.7610	3.5821	2.3842	3.5821	4.1390
H16	3.2722	2.0852	2.2014	3.3725	3.8197	1.0910	3.3251	2.6643	2.3569	2.8927	4.4008	3.5947	4.1688	4.8030	1.7610		4.1390	3.6105	2.3842	3.6105
H17	3.1635	2.0761	3.8319	3.0966	2.1986	3.3203	1.0910	2.5731	4.6898	4.4008	3.0777	4.1688	2.9790	2.3569	3.5821	4.1390		1.7610	3.5821	2.3842
H18	3.2722	2.0852	3.3725	3.8197	2.2014	2.6643	1.0910	3.3251	4.4008	3.5947	4.1688	4.8030	2.3569	2.8927	2.3842	3.6105	1.7610		4.1390	3.6105
H19	3.1635	2.0761	3.0966	2.1986	3.8319	2.5731	3.3203	1.0910	3.0777	4.1688	2.9790	2.3569	4.6898	4.4008	3.5821	2.3842	3.5821	4.1390		1.7610
H20	3.2722	2.0852	3.8197	2.2014	3.3725	3.3251	2.6643	1.0910	4.1688	4.8030	2.3569	2.8927	4.4008	3.5947	4.1390	3.6105	2.3842	3.6105	1.7610

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.276	N1	C3	H9	107.529
N1	C3	H10	108.239	N1	C4	C8	110.276
N1	C4	H11	107.529	N1	C4	H12	108.239
N1	C5	C7	110.276	N1	C5	H13	107.529
N1	C5	H14	108.239	N2	C6	C3	110.276
N2	C6	H15	107.529	N2	C6	H16	108.239
N2	C7	C5	110.276	N2	C7	H17	107.529
N2	C7	H18	108.239	N2	C8	C4	110.276
N2	C8	H19	107.529	N2	C8	H20	108.239
C3	N1	C4	108.431	C3	N1	C5	108.431
C3	C6	H15	111.400	C3	C6	H16	111.623
C4	N1	C5	108.431	C4	C8	H19	111.400
C4	C8	H20	111.623	C5	C6	H15	95.632
C5	C6	H16	156.736	C6	N2	C7	108.431
C6	N2	C8	108.431	C6	C3	H9	111.400
C6	C3	H10	111.623	C7	N2	C8	108.431
C7	C5	H13	111.400	C7	C5	H14	111.623
C8	C4	H11	111.400	C8	C4	H12	111.623
H9	C3	H10	107.614	H11	C4	H12	107.614
H13	C5	H14	107.614	H15	C6	H16	107.614
H17	C7	H18	107.614	H19	C8	H20	107.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)