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/cc-pVTZ

	hartrees
Energy at 0K	-344.728450
Energy at 298.15K
Nuclear repulsion energy	428.055193

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3082	2926	0.00
2	A₁'	1516	1439	0.00
3	A₁'	1359	1291	0.00
4	A₁'	1004	953	0.00
5	A₁'	835	793	0.00
6	A₁'	599	569	0.00
7	A₁"	3108	2951	0.00
8	A₁"	1274	1210	0.00
9	A₁"	1006	955	0.00
10	A₁"	86i	81i	0.00
11	A₂'	3132	2973	0.00
12	A₂'	1206	1145	0.00
13	A₂'	805	764	0.00
14	A₂"	3067	2912	87.67
15	A₂"	1499	1423	7.70
16	A₂"	1386	1316	2.33
17	A₂"	1000	950	21.70
18	A₂"	785	745	67.03
19	E'	3136	2978	67.00
19	E'	3136	2978	67.00
20	E'	3079	2924	102.10
20	E'	3079	2924	102.10
21	E'	1506	1430	11.37
21	E'	1506	1430	11.37
22	E'	1368	1298	12.82
22	E'	1368	1298	12.82
23	E'	1326	1259	0.21
23	E'	1326	1259	0.21
24	E'	1121	1065	41.02
24	E'	1121	1065	41.02
25	E'	927	881	5.54
25	E'	927	881	5.54
26	E'	832	790	2.63
26	E'	832	790	2.63
27	E'	419	398	0.00
27	E'	419	398	0.00
28	E"	3110	2953	0.00
28	E"	3110	2953	0.00
29	E"	3068	2913	0.00
29	E"	3068	2913	0.00
30	E"	1489	1413	0.00
30	E"	1489	1413	0.00
31	E"	1355	1287	0.00
31	E"	1355	1287	0.00
32	E"	1330	1263	0.00
32	E"	1330	1263	0.00
33	E"	1209	1148	0.00
33	E"	1209	1148	0.00
34	E"	1064	1010	0.00
34	E"	1064	1010	0.00
35	E"	581	552	0.00
35	E"	581	552	0.00
36	E"	316	300	0.00
36	E"	316	300	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40524.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 38474.1 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/cc-pVTZ

A	B	C
0.09035	0.08481	0.08481

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.279
N2	0.000	0.000	-1.279
C3	0.000	1.368	0.774
C4	1.185	-0.684	0.774
C5	-1.185	-0.684	0.774
C6	0.000	1.368	-0.774
C7	-1.185	-0.684	-0.774
C8	1.185	-0.684	-0.774
H9	0.878	1.873	1.169
H10	-0.878	1.873	1.169
H11	1.183	-1.697	1.169
H12	2.061	-0.176	1.169
H13	-2.061	-0.176	1.169
H14	-1.183	-1.697	1.169
H15	-0.878	1.873	-1.169
H16	0.878	1.873	-1.169
H17	-1.183	-1.697	-1.169
H18	-2.061	-0.176	-1.169
H19	2.061	-0.176	-1.169
H20	1.183	-1.697	-1.169

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		2.5586	1.4588	1.4588	1.4588	2.4674	2.4674	2.4674	2.0715	2.0715	2.0715	2.0715	2.0715	2.0715	3.2053	3.2053	3.2053	3.2053	3.2053	3.2053
N2	2.5586		2.4674	2.4674	2.4674	1.4588	1.4588	1.4588	3.2053	3.2053	3.2053	3.2053	3.2053	3.2053	2.0715	2.0715	2.0715	2.0715	2.0715	2.0715
C3	1.4588	2.4674		2.3701	2.3701	1.5477	2.8307	2.8307	1.0873	1.0873	3.3095	2.6055	2.6055	3.3095	2.1911	2.1911	3.8172	3.2261	3.2261	3.8172
C4	1.4588	2.4674	2.3701		2.3701	2.8307	2.8307	1.5477	2.6055	3.3095	1.0873	1.0873	3.3095	2.6055	3.8172	3.2261	3.2261	3.8172	2.1911	2.1911
C5	1.4588	2.4674	2.3701	2.3701		2.8307	1.5477	2.8307	3.3095	2.6055	2.6055	3.3095	1.0873	1.0873	3.2261	3.8172	2.1911	2.1911	3.8172	3.2261
C6	2.4674	1.4588	1.5477	2.8307	2.8307		2.3701	2.3701	2.1911	2.1911	3.8172	3.2261	3.2261	3.8172	1.0873	1.0873	3.3095	2.6055	2.6055	3.3095
C7	2.4674	1.4588	2.8307	2.8307	1.5477	2.3701		2.3701	3.8172	3.2261	3.2261	3.8172	2.1911	2.1911	2.6055	3.3095	1.0873	1.0873	3.3095	2.6055
C8	2.4674	1.4588	2.8307	1.5477	2.8307	2.3701	2.3701		3.2261	3.8172	2.1911	2.1911	3.8172	3.2261	3.3095	2.6055	2.6055	3.3095	1.0873	1.0873
H9	2.0715	3.2053	1.0873	2.6055	3.3095	2.1911	3.8172	3.2261		1.7567	3.5829	2.3655	3.5829	4.1222	2.9247	2.3383	4.7392	4.2784	3.3261	4.2784
H10	2.0715	3.2053	1.0873	3.3095	2.6055	2.1911	3.2261	3.8172	1.7567		4.1222	3.5829	2.3655	3.5829	2.3383	2.9247	4.2784	3.3261	4.2784	4.7392
H11	2.0715	3.2053	3.3095	1.0873	2.6055	3.8172	3.2261	2.1911	3.5829	4.1222		1.7567	3.5829	2.3655	4.7392	4.2784	3.3261	4.2784	2.9247	2.3383
H12	2.0715	3.2053	2.6055	1.0873	3.3095	3.2261	3.8172	2.1911	2.3655	3.5829	1.7567		4.1222	3.5829	4.2784	3.3261	4.2784	4.7392	2.3383	2.9247
H13	2.0715	3.2053	2.6055	3.3095	1.0873	3.2261	2.1911	3.8172	3.5829	2.3655	3.5829	4.1222		1.7567	3.3261	4.2784	2.9247	2.3383	4.7392	4.2784
H14	2.0715	3.2053	3.3095	2.6055	1.0873	3.8172	2.1911	3.2261	4.1222	3.5829	2.3655	3.5829	1.7567		4.2784	4.7392	2.3383	2.9247	4.2784	3.3261
H15	3.2053	2.0715	2.1911	3.8172	3.2261	1.0873	2.6055	3.3095	2.9247	2.3383	4.7392	4.2784	3.3261	4.2784		1.7567	3.5829	2.3655	3.5829	4.1222
H16	3.2053	2.0715	2.1911	3.2261	3.8172	1.0873	3.3095	2.6055	2.3383	2.9247	4.2784	3.3261	4.2784	4.7392	1.7567		4.1222	3.5829	2.3655	3.5829
H17	3.2053	2.0715	3.8172	3.2261	2.1911	3.3095	1.0873	2.6055	4.7392	4.2784	3.3261	4.2784	2.9247	2.3383	3.5829	4.1222		1.7567	3.5829	2.3655
H18	3.2053	2.0715	3.2261	3.8172	2.1911	2.6055	1.0873	3.3095	4.2784	3.3261	4.2784	4.7392	2.3383	2.9247	2.3655	3.5829	1.7567		4.1222	3.5829
H19	3.2053	2.0715	3.2261	2.1911	3.8172	2.6055	3.3095	1.0873	3.3261	4.2784	2.9247	2.3383	4.7392	4.2784	3.5829	2.3655	3.5829	4.1222		1.7567
H20	3.2053	2.0715	3.8172	2.1911	3.2261	3.3095	2.6055	1.0873	4.2784	4.7392	2.3383	2.9247	4.2784	3.3261	4.1222	3.5829	2.3655	3.5829	1.7567

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.274	N1	C3	H9	108.011
N1	C3	H10	108.011	N1	C4	C8	110.274
N1	C4	H11	108.011	N1	C4	H12	108.011
N1	C5	C7	110.274	N1	C5	H13	108.011
N1	C5	H14	108.011	N2	C6	C3	110.274
N2	C6	H15	108.011	N2	C6	H16	108.011
N2	C7	C5	110.274	N2	C7	H17	108.011
N2	C7	H18	108.011	N2	C8	C4	110.274
N2	C8	H19	108.011	N2	C8	H20	108.011
C3	N1	C4	108.657	C3	N1	C5	108.657
C3	C6	H15	111.320	C3	C6	H16	111.320
C4	N1	C5	108.657	C4	C8	H19	111.320
C4	C8	H20	111.320	C5	C6	H15	101.360
C5	C6	H16	150.854	C6	N2	C7	108.657
C6	N2	C8	108.657	C6	C3	H9	111.320
C6	C3	H10	111.320	C7	N2	C8	108.657
C7	C5	H13	111.320	C7	C5	H14	111.320
C8	C4	H11	111.320	C8	C4	H12	111.320
H9	C3	H10	107.770	H11	C4	H12	107.770
H13	C5	H14	107.770	H15	C6	H16	107.770
H17	C7	H18	107.770	H19	C8	H20	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-344.728785
Energy at 298.15K	-344.746006
HF Energy	-343.164510
Nuclear repulsion energy	428.721415

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2952	0.00
2	A₁	3081	2926	0.00
3	A₁	1519	1442	0.00
4	A₁	1362	1293	0.00
5	A₁	1274	1210	0.00
6	A₁	1024	972	0.00
7	A₁	999	948	0.00
8	A₁	837	795	0.00
9	A₁	596	566	0.00
10	A₁	113	107	0.00
11	A₂	3131	2972	1.92
12	A₂	3070	2915	79.70
13	A₂	1504	1427	7.14
14	A₂	1387	1317	1.50
15	A₂	1204	1143	0.00
16	A₂	1006	955	20.97
17	A₂	810	769	21.51
18	A₂	772	733	43.93
19	E	3136	2977	63.68
19	E	3136	2977	63.68
20	E	3111	2954	6.39
20	E	3111	2954	6.39
21	E	3080	2924	96.09
21	E	3080	2924	96.09
22	E	3071	2915	1.95
22	E	3071	2915	1.95
23	E	1509	1433	10.72
23	E	1509	1433	10.72
24	E	1496	1420	0.39
24	E	1496	1420	0.39
25	E	1363	1294	10.75
25	E	1363	1294	10.75
26	E	1361	1293	2.39
26	E	1361	1293	2.39
27	E	1338	1271	0.05
27	E	1338	1271	0.05
28	E	1313	1246	0.55
28	E	1313	1246	0.55
29	E	1213	1151	0.37
29	E	1213	1151	0.37
30	E	1117	1061	39.54
30	E	1117	1061	39.54
31	E	1067	1013	0.05
31	E	1067	1013	0.05
32	E	929	882	5.80
32	E	929	882	5.80
33	E	838	795	2.34
33	E	838	795	2.34
34	E	579	550	0.08
34	E	579	550	0.08
35	E	419	397	0.02
35	E	419	397	0.02
36	E	323	307	0.00
36	E	323	307	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40661.2 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 38603.7 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=FULL/cc-pVTZ

A	B	C
0.09052	0.08533	0.08533

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.281
N2	0.000	0.000	-1.281
C3	0.094	1.363	0.767
C4	1.134	-0.763	0.767
C5	-1.228	-0.601	0.767
C6	-0.094	1.363	-0.767
C7	-1.134	-0.763	-0.767
C8	1.228	-0.601	-0.767
H9	1.071	1.753	1.043
H10	-0.658	1.976	1.259
H11	0.983	-1.804	1.043
H12	2.040	-0.418	1.259
H13	-2.054	0.051	1.043
H14	-1.382	-1.558	1.259
H15	-1.071	1.753	-1.043
H16	0.658	1.976	-1.259
H17	-0.983	-1.804	-1.043
H18	-2.040	-0.418	-1.259
H19	2.054	0.051	-1.043
H20	1.382	-1.558	-1.259

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		2.5625	1.4604	1.4604	1.4604	2.4621	2.4621	2.4621	2.0680	2.0824	2.0680	2.0824	2.0680	2.0824	3.1017	3.2846	3.1017	3.2846	3.1017	3.2846
N2	2.5625		2.4621	2.4621	2.4621	1.4604	1.4604	1.4604	3.1017	3.2846	3.1017	3.2846	3.1017	3.2846	2.0680	2.0824	2.0680	2.0824	2.0680	2.0824
C3	1.4604	2.4621		2.3672	2.3672	1.5447	2.8947	2.7377	1.0875	1.0873	3.3013	2.6840	2.5318	3.3095	2.1867	2.1901	3.8032	3.4394	2.9729	3.7810
C4	1.4604	2.4621	2.3672		2.3672	2.8947	2.7377	1.5447	2.5318	3.3095	1.0875	1.0873	3.3013	2.6840	3.8032	3.4394	2.9729	3.7810	2.1867	2.1901
C5	1.4604	2.4621	2.3672	2.3672		2.7377	1.5447	2.8947	3.3013	2.6840	2.5318	3.3095	1.0875	1.0873	2.9729	3.7810	2.1867	2.1901	3.8032	3.4394
C6	2.4621	1.4604	1.5447	2.8947	2.7377		2.3672	2.3672	2.1867	2.1901	3.8032	3.4394	2.9729	3.7810	1.0875	1.0873	3.3013	2.6840	2.5318	3.3095
C7	2.4621	1.4604	2.8947	2.7377	1.5447	2.3672		2.3672	3.8032	3.4394	2.9729	3.7810	2.1867	2.1901	2.5318	3.3095	1.0875	1.0873	3.3013	2.6840
C8	2.4621	1.4604	2.7377	1.5447	2.8947	2.3672	2.3672		2.9729	3.7810	2.1867	2.1901	3.8032	3.4394	3.3013	2.6840	2.5318	3.3095	1.0875	1.0873
H9	2.0680	3.1017	1.0875	2.5318	3.3013	2.1867	3.8032	2.9729		1.7565	3.5580	2.3873	3.5580	4.1259	2.9892	2.3490	4.6062	4.4371	2.8657	4.0442
H10	2.0824	3.2846	1.0873	3.3095	2.6840	2.1901	3.4394	3.7810	1.7565		4.1259	3.6066	2.3873	3.6066	2.3490	2.8412	4.4371	3.7389	4.0442	4.7944
H11	2.0680	3.1017	3.3013	1.0875	2.5318	3.8032	2.9729	2.1867	3.5580	4.1259		1.7565	3.5580	2.3873	4.6062	4.4371	2.8657	4.0442	2.9892	2.3490
H12	2.0824	3.2846	2.6840	1.0873	3.3095	3.4394	3.7810	2.1901	2.3873	3.6066	1.7565		4.1259	3.6066	4.4371	3.7389	4.0442	4.7944	2.3490	2.8412
H13	2.0680	3.1017	2.5318	3.3013	1.0875	2.9729	2.1867	3.8032	3.5580	2.3873	3.5580	4.1259		1.7565	2.8657	4.0442	2.9892	2.3490	4.6062	4.4371
H14	2.0824	3.2846	3.3095	2.6840	1.0873	3.7810	2.1901	3.4394	4.1259	3.6066	2.3873	3.6066	1.7565		4.0442	4.7944	2.3490	2.8412	4.4371	3.7389
H15	3.1017	2.0680	2.1867	3.8032	2.9729	1.0875	2.5318	3.3013	2.9892	2.3490	4.6062	4.4371	2.8657	4.0442		1.7565	3.5580	2.3873	3.5580	4.1259
H16	3.2846	2.0824	2.1901	3.4394	3.7810	1.0873	3.3095	2.6840	2.3490	2.8412	4.4371	3.7389	4.0442	4.7944	1.7565		4.1259	3.6066	2.3873	3.6066
H17	3.1017	2.0680	3.8032	2.9729	2.1867	3.3013	1.0875	2.5318	4.6062	4.4371	2.8657	4.0442	2.9892	2.3490	3.5580	4.1259		1.7565	3.5580	2.3873
H18	3.2846	2.0824	3.4394	3.7810	2.1901	2.6840	1.0873	3.3095	4.4371	3.7389	4.0442	4.7944	2.3490	2.8412	2.3873	3.6066	1.7565		4.1259	3.6066
H19	3.1017	2.0680	2.9729	2.1867	3.8032	2.5318	3.3013	1.0875	2.8657	4.0442	2.9892	2.3490	4.6062	4.4371	3.5580	2.3873	3.5580	4.1259		1.7565
H20	3.2846	2.0824	3.7810	2.1901	3.4394	3.3095	2.6840	1.0873	4.0442	4.7944	2.3490	2.8412	4.4371	3.7389	4.1259	3.6066	2.3873	3.6066	1.7565

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.997	N1	C3	H9	107.615
N1	C3	H10	108.768	N1	C4	C8	109.997
N1	C4	H11	107.615	N1	C4	H12	108.768
N1	C5	C7	109.997	N1	C5	H13	107.615
N1	C5	H14	108.768	N2	C6	C3	109.997
N2	C6	H15	107.615	N2	C6	H16	108.768
N2	C7	C5	109.997	N2	C7	H17	107.615
N2	C7	H18	108.768	N2	C8	C4	109.997
N2	C8	H19	107.615	N2	C8	H20	108.768
C3	N1	C4	108.287	C3	N1	C5	108.287
C3	C6	H15	111.156	C3	C6	H16	111.449
C4	N1	C5	108.287	C4	C8	H19	111.156
C4	C8	H20	111.449	C5	C6	H15	91.545
C5	C6	H16	160.720	C6	N2	C7	108.287
C6	N2	C8	108.287	C6	C3	H9	111.156
C6	C3	H10	111.449	C7	N2	C8	108.287
C7	C5	H13	111.156	C7	C5	H14	111.449
C8	C4	H11	111.156	C8	C4	H12	111.449
H9	C3	H10	107.733	H11	C4	H12	107.733
H13	C5	H14	107.733	H15	C6	H16	107.733
H17	C7	H18	107.733	H19	C8	H20	107.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)