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 MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-344.447901
Energy at 298.15K
Nuclear repulsion energy	425.933085

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3101	2929	0.00
2	A₁'	1525	1440	0.00
3	A₁'	1373	1297	0.00
4	A₁'	1005	949	0.00
5	A₁'	834	788	0.00
6	A₁'	600	567	0.00
7	A₁"	3145	2971	0.00
8	A₁"	1280	1209	0.00
9	A₁"	1033	975	0.00
10	A₁"	30i	29i	0.00
11	A₂'	3165	2989	0.00
12	A₂'	1208	1141	0.00
13	A₂'	814	769	0.00
14	A₂"	3092	2921	74.32
15	A₂"	1515	1431	4.15
16	A₂"	1395	1317	4.02
17	A₂"	1002	946	18.55
18	A₂"	783	740	62.30
19	E'	3170	2994	52.32
19	E'	3170	2994	52.32
20	E'	3099	2927	79.61
20	E'	3099	2927	79.61
21	E'	1513	1429	8.32
21	E'	1513	1429	8.32
22	E'	1373	1297	9.86
22	E'	1373	1297	9.86
23	E'	1339	1265	0.36
23	E'	1339	1265	0.36
24	E'	1124	1061	37.08
24	E'	1124	1061	37.08
25	E'	930	878	4.35
25	E'	930	878	4.35
26	E'	840	793	3.21
26	E'	840	793	3.21
27	E'	422	399	0.03
27	E'	422	399	0.03
28	E"	3147	2973	0.00
28	E"	3147	2973	0.00
29	E"	3092	2920	0.00
29	E"	3092	2920	0.00
30	E"	1501	1418	0.00
30	E"	1501	1418	0.00
31	E"	1363	1287	0.00
31	E"	1363	1287	0.00
32	E"	1341	1266	0.00
32	E"	1341	1266	0.00
33	E"	1220	1152	0.00
33	E"	1220	1152	0.00
34	E"	1073	1014	0.00
34	E"	1073	1014	0.00
35	E"	585	552	0.00
35	E"	585	552	0.00
36	E"	330	311	0.00
36	E"	330	311	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40879.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 38610.6 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 MP2/6-31G(2df,p)

A	B	C
0.08963	0.08391	0.08391

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	0.000	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	0.883	1.881	1.177
H10	-0.883	1.881	1.177
H11	1.188	-1.705	1.177
H12	2.070	-0.176	1.177
H13	-2.070	-0.176	1.177
H14	-1.188	-1.705	1.177
H15	-0.883	1.881	-1.177
H16	0.883	1.881	-1.177
H17	-1.188	-1.705	-1.177
H18	-2.070	-0.176	-1.177
H19	2.070	-0.176	-1.177
H20	1.188	-1.705	-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		2.5760	1.4652	1.4652	1.4652	2.4814	2.4814	2.4814	2.0808	2.0808	2.0808	2.0808	2.0808	2.0808	3.2241	3.2241	3.2241	3.2241	3.2241	3.2241
N2	2.5760		2.4814	2.4814	2.4814	1.4652	1.4652	1.4652	3.2241	3.2241	3.2241	3.2241	3.2241	3.2241	2.0808	2.0808	2.0808	2.0808	2.0808	2.0808
C3	1.4652	2.4814		2.3794	2.3794	1.5569	2.8435	2.8435	1.0934	1.0934	3.3239	2.6167	2.6167	3.3239	2.2048	2.2048	3.8358	3.2423	3.2423	3.8358
C4	1.4652	2.4814	2.3794		2.3794	2.8435	2.8435	1.5569	2.6167	3.3239	1.0934	1.0934	3.3239	2.6167	3.8358	3.2423	3.2423	3.8358	2.2048	2.2048
C5	1.4652	2.4814	2.3794	2.3794		2.8435	1.5569	2.8435	3.3239	2.6167	2.6167	3.3239	1.0934	1.0934	3.2423	3.8358	2.2048	2.2048	3.8358	3.2423
C6	2.4814	1.4652	1.5569	2.8435	2.8435		2.3794	2.3794	2.2048	2.2048	3.8358	3.2423	3.2423	3.8358	1.0934	1.0934	3.3239	2.6167	2.6167	3.3239
C7	2.4814	1.4652	2.8435	2.8435	1.5569	2.3794		2.3794	3.8358	3.2423	3.2423	3.8358	2.2048	2.2048	2.6167	3.3239	1.0934	1.0934	3.3239	2.6167
C8	2.4814	1.4652	2.8435	1.5569	2.8435	2.3794	2.3794		3.2423	3.8358	2.2048	2.2048	3.8358	3.2423	3.3239	2.6167	2.6167	3.3239	1.0934	1.0934
H9	2.0808	3.2241	1.0934	2.6167	3.3239	2.2048	3.8358	3.2423		1.7656	3.5989	2.3752	3.5989	4.1407	2.9429	2.3544	4.7633	4.3006	3.3444	4.3006
H10	2.0808	3.2241	1.0934	3.3239	2.6167	2.2048	3.2423	3.8358	1.7656		4.1407	3.5989	2.3752	3.5989	2.3544	2.9429	4.3006	3.3444	4.3006	4.7633
H11	2.0808	3.2241	3.3239	1.0934	2.6167	3.8358	3.2423	2.2048	3.5989	4.1407		1.7656	3.5989	2.3752	4.7633	4.3006	3.3444	4.3006	2.9429	2.3544
H12	2.0808	3.2241	2.6167	1.0934	3.3239	3.2423	3.8358	2.2048	2.3752	3.5989	1.7656		4.1407	3.5989	4.3006	3.3444	4.3006	4.7633	2.3544	2.9429
H13	2.0808	3.2241	2.6167	3.3239	1.0934	3.2423	2.2048	3.8358	3.5989	2.3752	3.5989	4.1407		1.7656	3.3444	4.3006	2.9429	2.3544	4.7633	4.3006
H14	2.0808	3.2241	3.3239	2.6167	1.0934	3.8358	2.2048	3.2423	4.1407	3.5989	2.3752	3.5989	1.7656		4.3006	4.7633	2.3544	2.9429	4.3006	3.3444
H15	3.2241	2.0808	2.2048	3.8358	3.2423	1.0934	2.6167	3.3239	2.9429	2.3544	4.7633	4.3006	3.3444	4.3006		1.7656	3.5989	2.3752	3.5989	4.1407
H16	3.2241	2.0808	2.2048	3.2423	3.8358	1.0934	3.3239	2.6167	2.3544	2.9429	4.3006	3.3444	4.3006	4.7633	1.7656		4.1407	3.5989	2.3752	3.5989
H17	3.2241	2.0808	3.8358	3.2423	2.2048	3.3239	1.0934	2.6167	4.7633	4.3006	3.3444	4.3006	2.9429	2.3544	3.5989	4.1407		1.7656	3.5989	2.3752
H18	3.2241	2.0808	3.2423	3.8358	2.2048	2.6167	1.0934	3.3239	4.3006	3.3444	4.3006	4.7633	2.3544	2.9429	2.3752	3.5989	1.7656		4.1407	3.5989
H19	3.2241	2.0808	3.2423	2.2048	3.8358	2.6167	3.3239	1.0934	3.3444	4.3006	2.9429	2.3544	4.7633	4.3006	3.5989	2.3752	3.5989	4.1407		1.7656
H20	3.2241	2.0808	3.8358	2.2048	3.2423	3.3239	2.6167	1.0934	4.3006	4.7633	2.3544	2.9429	4.3006	3.3444	4.1407	3.5989	2.3752	3.5989	1.7656

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.351	N1	C3	H9	107.946
N1	C3	H10	107.946	N1	C4	C8	110.351
N1	C4	H11	107.946	N1	C4	H12	107.946
N1	C5	C7	110.351	N1	C5	H13	107.946
N1	C5	H14	107.946	N2	C6	C3	110.351
N2	C6	H15	107.946	N2	C6	H16	107.946
N2	C7	C5	110.351	N2	C7	H17	107.946
N2	C7	H18	107.946	N2	C8	C4	110.351
N2	C8	H19	107.946	N2	C8	H20	107.946
C3	N1	C4	108.577	C3	N1	C5	108.577
C3	C6	H15	111.388	C3	C6	H16	111.388
C4	N1	C5	108.577	C4	C8	H19	111.388
C4	C8	H20	111.388	C5	C6	H15	101.424
C5	C6	H16	150.884	C6	N2	C7	108.577
C6	N2	C8	108.577	C6	C3	H9	111.388
C6	C3	H10	111.388	C7	N2	C8	108.577
C7	C5	H13	111.388	C7	C5	H14	111.388
C8	C4	H11	111.388	C8	C4	H12	111.388
H9	C3	H10	107.674	H11	C4	H12	107.674
H13	C5	H14	107.674	H15	C6	H16	107.674
H17	C7	H18	107.674	H19	C8	H20	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-344.447911
Energy at 298.15K	-344.465030
HF Energy	-343.087631
Nuclear repulsion energy	426.106528

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	2970	0.00
2	A₁	3101	2929	0.00
3	A₁	1525	1441	0.00
4	A₁	1373	1296	0.00
5	A₁	1280	1209	0.00
6	A₁	1034	977	0.00
7	A₁	1004	948	0.00
8	A₁	835	788	0.00
9	A₁	599	566	0.00
10	A₁	50	47	0.00
11	A₂	3164	2989	0.30
12	A₂	3092	2920	72.47
13	A₂	1515	1431	4.04
14	A₂	1395	1317	3.64
15	A₂	1208	1141	0.00
16	A₂	1003	948	18.54
17	A₂	814	769	4.31
18	A₂	781	738	57.64
19	E	3169	2993	51.31
19	E	3169	2993	51.31
20	E	3147	2972	0.69
20	E	3147	2972	0.69
21	E	3098	2926	79.23
21	E	3098	2926	79.23
22	E	3091	2920	0.36
22	E	3091	2920	0.36
23	E	1514	1430	8.24
23	E	1514	1430	8.24
24	E	1502	1419	0.10
24	E	1502	1419	0.10
25	E	1372	1296	9.81
25	E	1372	1296	9.81
26	E	1365	1289	0.05
26	E	1365	1289	0.05
27	E	1344	1270	0.05
27	E	1344	1270	0.05
28	E	1331	1258	0.44
28	E	1331	1258	0.44
29	E	1220	1152	0.13
29	E	1220	1152	0.13
30	E	1122	1060	36.74
30	E	1122	1060	36.74
31	E	1073	1013	0.02
31	E	1073	1013	0.02
32	E	930	878	4.48
32	E	930	878	4.48
33	E	841	794	3.08
33	E	841	794	3.08
34	E	584	551	0.03
34	E	584	551	0.03
35	E	422	398	0.04
35	E	422	398	0.04
36	E	330	311	0.00
36	E	330	311	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40913.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 38642.3 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 MP2/6-31G(2df,p)

A	B	C
0.08968	0.08404	0.08404

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

Geometric Data calculated at MP2/6-31G(2df,p)

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	0.049	1.372	0.777
C4	1.164	-0.729	0.777
C5	-1.213	-0.644	0.777
C6	-0.049	1.372	-0.777
C7	-1.164	-0.729	-0.777
C8	1.213	-0.644	-0.777
H9	0.987	1.821	1.116
H10	-0.772	1.936	1.228
H11	1.084	-1.765	1.116
H12	2.063	-0.300	1.228
H13	-2.070	-0.056	1.116
H14	-1.291	-1.636	1.228
H15	-0.987	1.821	-1.116
H16	0.772	1.936	-1.228
H17	-1.084	-1.765	-1.116
H18	-2.063	-0.300	-1.228
H19	2.070	-0.056	-1.116
H20	1.291	-1.636	-1.228

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		2.5777	1.4656	1.4656	1.4656	2.4802	2.4802	2.4802	2.0784	2.0854	2.0784	2.0854	2.0784	2.0854	3.1737	3.2682	3.1737	3.2682	3.1737	3.2682
N2	2.5777		2.4802	2.4802	2.4802	1.4656	1.4656	1.4656	3.1737	3.2682	3.1737	3.2682	3.1737	3.2682	2.0784	2.0854	2.0784	2.0854	2.0784	2.0854
C3	1.4656	2.4802		2.3784	2.3784	1.5562	2.8804	2.7984	1.0935	1.0935	3.3209	2.6564	2.5782	3.3246	2.2034	2.2045	3.8349	3.3579	3.1157	3.8230
C4	1.4656	2.4802	2.3784		2.3784	2.8804	2.7984	1.5562	2.5782	3.3246	1.0935	1.0935	3.3209	2.6564	3.8349	3.3579	3.1157	3.8230	2.2034	2.2045
C5	1.4656	2.4802	2.3784	2.3784		2.7984	1.5562	2.8804	3.3209	2.6564	2.5782	3.3246	1.0935	1.0935	3.1157	3.8230	2.2034	2.2045	3.8349	3.3579
C6	2.4802	1.4656	1.5562	2.8804	2.7984		2.3784	2.3784	2.2034	2.2045	3.8349	3.3579	3.1157	3.8230	1.0935	1.0935	3.3209	2.6564	2.5782	3.3246
C7	2.4802	1.4656	2.8804	2.7984	1.5562	2.3784		2.3784	3.8349	3.3579	3.1157	3.8230	2.2034	2.2045	2.5782	3.3246	1.0935	1.0935	3.3209	2.6564
C8	2.4802	1.4656	2.7984	1.5562	2.8804	2.3784	2.3784		3.1157	3.8230	2.2034	2.2045	3.8349	3.3579	3.3209	2.6564	2.5782	3.3246	1.0935	1.0935
H9	2.0784	3.1737	1.0935	2.5782	3.3209	2.2034	3.8349	3.1157		1.7656	3.5873	2.3811	3.5873	4.1419	2.9790	2.3569	4.7039	4.3924	3.1112	4.1884
H10	2.0854	3.2682	1.0935	3.3246	2.6564	2.2045	3.3579	3.8230	1.7656		4.1419	3.6105	2.3811	3.6105	2.3569	2.9011	4.3924	3.5642	4.1884	4.8017
H11	2.0784	3.1737	3.3209	1.0935	2.5782	3.8349	3.1157	2.2034	3.5873	4.1419		1.7656	3.5873	2.3811	4.7039	4.3924	3.1112	4.1884	2.9790	2.3569
H12	2.0854	3.2682	2.6564	1.0935	3.3246	3.3579	3.8230	2.2045	2.3811	3.6105	1.7656		4.1419	3.6105	4.3924	3.5642	4.1884	4.8017	2.3569	2.9011
H13	2.0784	3.1737	2.5782	3.3209	1.0935	3.1157	2.2034	3.8349	3.5873	2.3811	3.5873	4.1419		1.7656	3.1112	4.1884	2.9790	2.3569	4.7039	4.3924
H14	2.0854	3.2682	3.3246	2.6564	1.0935	3.8230	2.2045	3.3579	4.1419	3.6105	2.3811	3.6105	1.7656		4.1884	4.8017	2.3569	2.9011	4.3924	3.5642
H15	3.1737	2.0784	2.2034	3.8349	3.1157	1.0935	2.5782	3.3209	2.9790	2.3569	4.7039	4.3924	3.1112	4.1884		1.7656	3.5873	2.3811	3.5873	4.1419
H16	3.2682	2.0854	2.2045	3.3579	3.8230	1.0935	3.3246	2.6564	2.3569	2.9011	4.3924	3.5642	4.1884	4.8017	1.7656		4.1419	3.6105	2.3811	3.6105
H17	3.1737	2.0784	3.8349	3.1157	2.2034	3.3209	1.0935	2.5782	4.7039	4.3924	3.1112	4.1884	2.9790	2.3569	3.5873	4.1419		1.7656	3.5873	2.3811
H18	3.2682	2.0854	3.3579	3.8230	2.2045	2.6564	1.0935	3.3246	4.3924	3.5642	4.1884	4.8017	2.3569	2.9011	2.3811	3.6105	1.7656		4.1419	3.6105
H19	3.1737	2.0784	3.1157	2.2034	3.8349	2.5782	3.3209	1.0935	3.1112	4.1884	2.9790	2.3569	4.7039	4.3924	3.5873	2.3811	3.5873	4.1419		1.7656
H20	3.2682	2.0854	3.8230	2.2045	3.3579	3.3246	2.6564	1.0935	4.1884	4.8017	2.3569	2.9011	4.3924	3.5642	4.1419	3.6105	2.3811	3.6105	1.7656

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.289	N1	C3	H9	107.724
N1	C3	H10	108.275	N1	C4	C8	110.289
N1	C4	H11	107.724	N1	C4	H12	108.275
N1	C5	C7	110.289	N1	C5	H13	107.724
N1	C5	H14	108.275	N2	C6	C3	110.289
N2	C6	H15	107.724	N2	C6	H16	108.275
N2	C7	C5	110.289	N2	C7	H17	107.724
N2	C7	H18	108.275	N2	C8	C4	110.289
N2	C8	H19	107.724	N2	C8	H20	108.275
C3	N1	C4	108.465	C3	N1	C5	108.465
C3	C6	H15	111.328	C3	C6	H16	111.414
C4	N1	C5	108.465	C4	C8	H19	111.328
C4	C8	H20	111.414	C5	C6	H15	96.387
C5	C6	H16	155.936	C6	N2	C7	108.465
C6	N2	C8	108.465	C6	C3	H9	111.328
C6	C3	H10	111.414	C7	N2	C8	108.465
C7	C5	H13	111.328	C7	C5	H14	111.414
C8	C4	H11	111.328	C8	C4	H12	111.414
H9	C3	H10	107.669	H11	C4	H12	107.669
H13	C5	H14	107.669	H15	C6	H16	107.669
H17	C7	H18	107.669	H19	C8	H20	107.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)