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/TZVP

	hartrees
Energy at 0K	-344.394725
Energy at 298.15K
HF Energy	-343.154878
Nuclear repulsion energy	425.824972

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3086	2925	0.00
2	A₁'	1517	1438	0.00
3	A₁'	1386	1314	0.00
4	A₁'	995	943	0.00
5	A₁'	829	786	0.00
6	A₁'	616	584	0.00
7	A₁"	3126	2964	0.00
8	A₁"	1271	1205	0.00
9	A₁"	1000	948	0.00
10	A₁"	125i	119i	0.00
11	A₂'	3148	2984	0.00
12	A₂'	1216	1153	0.00
13	A₂'	816	773	0.00
14	A₂"	3075	2915	90.52
15	A₂"	1498	1420	7.13
16	A₂"	1398	1325	3.91
17	A₂"	994	943	13.47
18	A₂"	761	721	67.21
19	E'	3153	2989	80.51
19	E'	3153	2989	80.51
20	E'	3083	2922	106.74
20	E'	3083	2922	106.74
21	E'	1508	1430	9.96
21	E'	1508	1430	9.96
22	E'	1380	1308	12.24
22	E'	1380	1308	12.24
23	E'	1354	1284	0.00
23	E'	1354	1284	0.00
24	E'	1112	1055	41.15
24	E'	1112	1055	41.15
25	E'	919	871	5.07
25	E'	919	871	5.07
26	E'	841	797	2.78
26	E'	841	797	2.78
27	E'	424	402	0.00
27	E'	424	402	0.00
28	E"	3128	2965	0.00
28	E"	3128	2965	0.00
29	E"	3074	2914	0.00
29	E"	3074	2914	0.00
30	E"	1487	1409	0.00
30	E"	1487	1409	0.00
31	E"	1347	1277	0.00
31	E"	1347	1277	0.00
32	E"	1321	1252	0.00
32	E"	1321	1252	0.00
33	E"	1208	1145	0.00
33	E"	1208	1145	0.00
34	E"	1051	996	0.00
34	E"	1051	996	0.00
35	E"	572	542	0.00
35	E"	572	542	0.00
36	E"	295	280	0.00
36	E"	295	280	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40559.3 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 38446.2 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 MP2/TZVP

A	B	C
0.08946	0.08390	0.08390

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

Geometric Data calculated at MP2/TZVP

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	1.375	0.778
C4	1.191	-0.688	0.778
C5	-1.191	-0.688	0.778
C6	0.000	1.375	-0.778
C7	-1.191	-0.688	-0.778
C8	1.191	-0.688	-0.778
H9	0.882	1.882	1.176
H10	-0.882	1.882	1.176
H11	1.188	-1.705	1.176
H12	2.071	-0.177	1.176
H13	-2.071	-0.177	1.176
H14	-1.188	-1.705	1.176
H15	-0.882	1.882	-1.176
H16	0.882	1.882	-1.176
H17	-1.188	-1.705	-1.176
H18	-2.071	-0.177	-1.176
H19	2.071	-0.177	-1.176
H20	1.188	-1.705	-1.176

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		2.5740	1.4666	1.4666	1.4666	2.4811	2.4811	2.4811	2.0814	2.0814	2.0814	2.0814	2.0814	2.0814	3.2229	3.2229	3.2229	3.2229	3.2229	3.2229
N2	2.5740		2.4811	2.4811	2.4811	1.4666	1.4666	1.4666	3.2229	3.2229	3.2229	3.2229	3.2229	3.2229	2.0814	2.0814	2.0814	2.0814	2.0814	2.0814
C3	1.4666	2.4811		2.3822	2.3822	1.5559	2.8453	2.8453	1.0926	1.0926	3.3257	2.6184	2.6184	3.3257	2.2031	2.2031	3.8367	3.2429	3.2429	3.8367
C4	1.4666	2.4811	2.3822		2.3822	2.8453	2.8453	1.5559	2.6184	3.3257	1.0926	1.0926	3.3257	2.6184	3.8367	3.2429	3.2429	3.8367	2.2031	2.2031
C5	1.4666	2.4811	2.3822	2.3822		2.8453	1.5559	2.8453	3.3257	2.6184	2.6184	3.3257	1.0926	1.0926	3.2429	3.8367	2.2031	2.2031	3.8367	3.2429
C6	2.4811	1.4666	1.5559	2.8453	2.8453		2.3822	2.3822	2.2031	2.2031	3.8367	3.2429	3.2429	3.8367	1.0926	1.0926	3.3257	2.6184	2.6184	3.3257
C7	2.4811	1.4666	2.8453	2.8453	1.5559	2.3822		2.3822	3.8367	3.2429	3.2429	3.8367	2.2031	2.2031	2.6184	3.3257	1.0926	1.0926	3.3257	2.6184
C8	2.4811	1.4666	2.8453	1.5559	2.8453	2.3822	2.3822		3.2429	3.8367	2.2031	2.2031	3.8367	3.2429	3.3257	2.6184	2.6184	3.3257	1.0926	1.0926
H9	2.0814	3.2229	1.0926	2.6184	3.3257	2.2031	3.8367	3.2429		1.7648	3.6000	2.3770	3.6000	4.1418	2.9407	2.3523	4.7632	4.3003	3.3442	4.3003
H10	2.0814	3.2229	1.0926	3.3257	2.6184	2.2031	3.2429	3.8367	1.7648		4.1418	3.6000	2.3770	3.6000	2.3523	2.9407	4.3003	3.3442	4.3003	4.7632
H11	2.0814	3.2229	3.3257	1.0926	2.6184	3.8367	3.2429	2.2031	3.6000	4.1418		1.7648	3.6000	2.3770	4.7632	4.3003	3.3442	4.3003	2.9407	2.3523
H12	2.0814	3.2229	2.6184	1.0926	3.3257	3.2429	3.8367	2.2031	2.3770	3.6000	1.7648		4.1418	3.6000	4.3003	3.3442	4.3003	4.7632	2.3523	2.9407
H13	2.0814	3.2229	2.6184	3.3257	1.0926	3.2429	2.2031	3.8367	3.6000	2.3770	3.6000	4.1418		1.7648	3.3442	4.3003	2.9407	2.3523	4.7632	4.3003
H14	2.0814	3.2229	3.3257	2.6184	1.0926	3.8367	2.2031	3.2429	4.1418	3.6000	2.3770	3.6000	1.7648		4.3003	4.7632	2.3523	2.9407	4.3003	3.3442
H15	3.2229	2.0814	2.2031	3.8367	3.2429	1.0926	2.6184	3.3257	2.9407	2.3523	4.7632	4.3003	3.3442	4.3003		1.7648	3.6000	2.3770	3.6000	4.1418
H16	3.2229	2.0814	2.2031	3.2429	3.8367	1.0926	3.3257	2.6184	2.3523	2.9407	4.3003	3.3442	4.3003	4.7632	1.7648		4.1418	3.6000	2.3770	3.6000
H17	3.2229	2.0814	3.8367	3.2429	2.2031	3.3257	1.0926	2.6184	4.7632	4.3003	3.3442	4.3003	2.9407	2.3523	3.6000	4.1418		1.7648	3.6000	2.3770
H18	3.2229	2.0814	3.2429	3.8367	2.2031	2.6184	1.0926	3.3257	4.3003	3.3442	4.3003	4.7632	2.3523	2.9407	2.3770	3.6000	1.7648		4.1418	3.6000
H19	3.2229	2.0814	3.2429	2.2031	3.8367	2.6184	3.3257	1.0926	3.3442	4.3003	2.9407	2.3523	4.7632	4.3003	3.6000	2.3770	3.6000	4.1418		1.7648
H20	3.2229	2.0814	3.8367	2.2031	3.2429	3.3257	2.6184	1.0926	4.3003	4.7632	2.3523	2.9407	4.3003	3.3442	4.1418	3.6000	2.3770	3.6000	1.7648

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.310	N1	C3	H9	107.952
N1	C3	H10	107.952	N1	C4	C8	110.310
N1	C4	H11	107.952	N1	C4	H12	107.952
N1	C5	C7	110.310	N1	C5	H13	107.952
N1	C5	H14	107.952	N2	C6	C3	110.310
N2	C6	H15	107.952	N2	C6	H16	107.952
N2	C7	C5	110.310	N2	C7	H17	107.952
N2	C7	H18	107.952	N2	C8	C4	110.310
N2	C8	H19	107.952	N2	C8	H20	107.952
C3	N1	C4	108.620	C3	N1	C5	108.620
C3	C6	H15	111.374	C3	C6	H16	111.374
C4	N1	C5	108.620	C4	C8	H19	111.374
C4	C8	H20	111.374	C5	C6	H15	101.378
C5	C6	H16	150.867	C6	N2	C7	108.620
C6	N2	C8	108.620	C6	C3	H9	111.374
C6	C3	H10	111.374	C7	N2	C8	108.620
C7	C5	H13	111.374	C7	C5	H14	111.374
C8	C4	H11	111.374	C8	C4	H12	111.374
H9	C3	H10	107.736	H11	C4	H12	107.736
H13	C5	H14	107.736	H15	C6	H16	107.736
H17	C7	H18	107.736	H19	C8	H20	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-344.395368
Energy at 298.15K	-344.412637
HF Energy	-343.154206
Nuclear repulsion energy	426.535629

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2964	0.00
2	A₁	3086	2925	0.00
3	A₁	1522	1443	0.00
4	A₁	1386	1314	0.00
5	A₁	1271	1205	0.00
6	A₁	1049	995	0.00
7	A₁	992	940	0.00
8	A₁	831	788	0.00
9	A₁	609	578	0.00
10	A₁	133	126	0.00
11	A₂	3146	2982	2.59
12	A₂	3076	2915	82.20
13	A₂	1508	1430	6.93
14	A₂	1410	1336	2.77
15	A₂	1212	1149	0.01
16	A₂	1008	955	15.27
17	A₂	814	772	12.16
18	A₂	756	717	52.72
19	E	3152	2988	75.21
19	E	3152	2988	75.21
20	E	3128	2965	6.09
20	E	3128	2965	6.09
21	E	3082	2922	103.07
21	E	3082	2922	103.07
22	E	3076	2915	1.53
22	E	3076	2915	1.53
23	E	1512	1434	9.77
23	E	1512	1434	9.77
24	E	1498	1420	0.20
24	E	1498	1420	0.20
25	E	1374	1303	7.68
25	E	1374	1303	7.68
26	E	1369	1298	4.64
26	E	1369	1298	4.64
27	E	1356	1286	0.01
27	E	1356	1286	0.01
28	E	1330	1260	0.62
28	E	1330	1260	0.62
29	E	1218	1155	0.39
29	E	1218	1155	0.39
30	E	1107	1049	40.18
30	E	1107	1049	40.18
31	E	1066	1011	0.20
31	E	1066	1011	0.20
32	E	920	872	5.50
32	E	920	872	5.50
33	E	846	801	2.30
33	E	846	801	2.30
34	E	575	545	0.03
34	E	575	545	0.03
35	E	423	401	0.00
35	E	423	401	0.00
36	E	328	311	0.00
36	E	328	311	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40827.4 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 38700.3 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/TZVP

A	B	C
0.08966	0.08444	0.08444

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

Geometric Data calculated at MP2/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	0.098	1.370	0.770
C4	1.138	-0.770	0.770
C5	-1.235	-0.600	0.770
C6	-0.098	1.370	-0.770
C7	-1.138	-0.770	-0.770
C8	1.235	-0.600	-0.770
H9	1.084	1.754	1.043
H10	-0.650	1.990	1.271
H11	0.977	-1.816	1.043
H12	2.048	-0.432	1.271
H13	-2.061	0.062	1.043
H14	-1.398	-1.558	1.271
H15	-1.084	1.754	-1.043
H16	0.650	1.990	-1.271
H17	-0.977	-1.816	-1.043
H18	-2.048	-0.432	-1.271
H19	2.061	0.062	-1.043
H20	1.398	-1.558	-1.271

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		2.5785	1.4683	1.4683	1.4683	2.4755	2.4755	2.4755	2.0764	2.0931	2.0764	2.0931	2.0764	2.0931	3.1132	3.3068	3.1132	3.3069	3.1132	3.3069
N2	2.5785		2.4755	2.4755	2.4755	1.4683	1.4683	1.4683	3.1132	3.3068	3.1132	3.3069	3.1132	3.3069	2.0764	2.0931	2.0764	2.0931	2.0764	2.0931
C3	1.4683	2.4755		2.3790	2.3790	1.5529	2.9118	2.7475	1.0928	1.0926	3.3160	2.7020	2.5389	3.3256	2.1985	2.2033	3.8201	3.4668	2.9755	3.7984
C4	1.4683	2.4755	2.3790		2.3790	2.9118	2.7475	1.5529	2.5389	3.3256	1.0928	1.0926	3.3160	2.7020	3.8201	3.4668	2.9755	3.7984	2.1985	2.2033
C5	1.4683	2.4755	2.3790	2.3790		2.7475	1.5529	2.9118	3.3160	2.7020	2.5389	3.3256	1.0928	1.0926	2.9755	3.7984	2.1985	2.2033	3.8201	3.4668
C6	2.4755	1.4683	1.5529	2.9118	2.7475		2.3790	2.3790	2.1985	2.2033	3.8201	3.4668	2.9755	3.7984	1.0928	1.0926	3.3160	2.7020	2.5389	3.3256
C7	2.4755	1.4683	2.9118	2.7475	1.5529	2.3790		2.3790	3.8201	3.4668	2.9755	3.7984	2.1985	2.2033	2.5389	3.3256	1.0928	1.0926	3.3160	2.7020
C8	2.4755	1.4683	2.7475	1.5529	2.9118	2.3790	2.3790		2.9755	3.7984	2.1985	2.2033	3.8201	3.4668	3.3160	2.7020	2.5389	3.3256	1.0928	1.0926
H9	2.0764	3.1132	1.0928	2.5389	3.3160	2.1985	3.8201	2.9755		1.7645	3.5711	2.3998	3.5711	4.1446	3.0091	2.3664	4.6198	4.4657	2.8586	4.0522
H10	2.0931	3.3068	1.0926	3.3256	2.7020	2.2033	3.4668	3.7984	1.7645		4.1446	3.6252	2.3998	3.6252	2.3664	2.8548	4.4657	3.7789	4.0522	4.8205
H11	2.0764	3.1132	3.3160	1.0928	2.5389	3.8201	2.9755	2.1985	3.5711	4.1446		1.7645	3.5711	2.3998	4.6198	4.4657	2.8586	4.0522	3.0091	2.3664
H12	2.0931	3.3069	2.7020	1.0926	3.3256	3.4668	3.7984	2.2033	2.3998	3.6252	1.7645		4.1446	3.6252	4.4657	3.7789	4.0522	4.8205	2.3664	2.8548
H13	2.0764	3.1132	2.5389	3.3160	1.0928	2.9755	2.1985	3.8201	3.5711	2.3998	3.5711	4.1446		1.7645	2.8586	4.0522	3.0091	2.3664	4.6198	4.4657
H14	2.0931	3.3069	3.3256	2.7020	1.0926	3.7984	2.2033	3.4668	4.1446	3.6252	2.3998	3.6252	1.7645		4.0522	4.8205	2.3664	2.8548	4.4657	3.7789
H15	3.1132	2.0764	2.1985	3.8201	2.9755	1.0928	2.5389	3.3160	3.0091	2.3664	4.6198	4.4657	2.8586	4.0522		1.7645	3.5711	2.3998	3.5711	4.1446
H16	3.3068	2.0931	2.2033	3.4668	3.7984	1.0926	3.3256	2.7020	2.3664	2.8548	4.4657	3.7789	4.0522	4.8205	1.7645		4.1446	3.6252	2.3998	3.6252
H17	3.1132	2.0764	3.8201	2.9755	2.1985	3.3160	1.0928	2.5389	4.6198	4.4657	2.8586	4.0522	3.0091	2.3664	3.5711	4.1446		1.7645	3.5711	2.3998
H18	3.3069	2.0931	3.4668	3.7984	2.2033	2.7020	1.0926	3.3256	4.4657	3.7789	4.0522	4.8205	2.3664	2.8548	2.3998	3.6252	1.7645		4.1446	3.6252
H19	3.1132	2.0764	2.9755	2.1985	3.8201	2.5389	3.3160	1.0928	2.8586	4.0522	3.0091	2.3664	4.6198	4.4657	3.5711	2.3998	3.5711	4.1446		1.7645
H20	3.3069	2.0931	3.7984	2.2033	3.4668	3.3256	2.7020	1.0926	4.0522	4.8205	2.3664	2.8548	4.4657	3.7789	4.1446	3.6252	2.3998	3.6252	1.7645

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.014	N1	C3	H9	107.428
N1	C3	H10	108.752	N1	C4	C8	110.014
N1	C4	H11	107.428	N1	C4	H12	108.752
N1	C5	C7	110.014	N1	C5	H13	107.429
N1	C5	H14	108.752	N2	C6	C3	110.014
N2	C6	H15	107.428	N2	C6	H16	108.752
N2	C7	C5	110.014	N2	C7	H17	107.428
N2	C7	H18	108.752	N2	C8	C4	110.014
N2	C8	H19	107.429	N2	C8	H20	108.752
C3	N1	C4	108.214	C3	N1	C5	108.214
C3	C6	H15	111.210	C3	C6	H16	111.608
C4	N1	C5	108.214	C4	C8	H19	111.210
C4	C8	H20	111.608	C5	C6	H15	91.055
C5	C6	H16	161.252	C6	N2	C7	108.214
C6	N2	C8	108.214	C6	C3	H9	111.210
C6	C3	H10	111.608	C7	N2	C8	108.214
C7	C5	H13	111.210	C7	C5	H14	111.608
C8	C4	H11	111.210	C8	C4	H12	111.608
H9	C3	H10	107.690	H11	C4	H12	107.690
H13	C5	H14	107.690	H15	C6	H16	107.690
H17	C7	H18	107.690	H19	C8	H20	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)