CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-345.171048
Energy at 298.15K	-345.188124
Nuclear repulsion energy	426.960286

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3076	2937	0.00
2	A₁'	1505	1437	0.00
3	A₁'	1375	1313	0.00
4	A₁'	998	952	0.00
5	A₁'	841	803	0.00
6	A₁'	618	590	0.00
7	A₁"	3107	2966	0.00
8	A₁"	1270	1212	0.00
9	A₁"	1023	977	0.00
10	A₁"	55	52	0.00
11	A₂'	3126	2985	0.00
12	A₂'	1204	1149	0.00
13	A₂'	807	771	0.00
14	A₂"	3063	2925	112.58
15	A₂"	1496	1429	5.22
16	A₂"	1392	1329	6.87
17	A₂"	1002	957	18.52
18	A₂"	793	757	66.48
19	E'	3132	2990	82.75
19	E'	3132	2990	82.65
20	E'	3070	2931	109.07
20	E'	3070	2931	108.78
21	E'	1497	1429	9.06
21	E'	1497	1429	9.11
22	E'	1370	1308	12.09
22	E'	1370	1308	12.08
23	E'	1340	1279	0.63
23	E'	1340	1279	0.63
24	E'	1122	1072	39.45
24	E'	1122	1072	39.47
25	E'	926	884	3.90
25	E'	926	884	3.92
26	E'	826	789	3.90
26	E'	826	789	3.89
27	E'	413	394	0.00
27	E'	413	394	0.00
28	E"	3108	2968	0.00
28	E"	3108	2968	0.00
29	E"	3062	2924	0.00
29	E"	3062	2924	0.00
30	E"	1483	1416	0.00
30	E"	1483	1416	0.00
31	E"	1362	1301	0.00
31	E"	1362	1301	0.00
32	E"	1332	1272	0.00
32	E"	1332	1272	0.00
33	E"	1214	1159	0.00
33	E"	1214	1159	0.00
34	E"	1068	1020	0.00
34	E"	1068	1020	0.00
35	E"	582	556	0.00
35	E"	582	556	0.00
36	E"	328	313	0.00
36	E"	328	313	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40609.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 38773.6 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 B1B95/6-31G**

A	B	C
0.08983	0.08445	0.08445

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

Geometric Data calculated at B1B95/6-31G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.276
N2	0.000	0.000	-1.276
C3	0.000	1.372	0.776
C4	1.188	-0.686	0.776
C5	-1.188	-0.686	0.776
C6	0.000	1.372	-0.776
C7	-1.188	-0.686	-0.776
C8	1.188	-0.686	-0.776
H9	0.881	1.880	1.179
H10	-0.881	1.880	1.179
H11	1.188	-1.703	1.179
H12	2.069	-0.177	1.179
H13	-2.069	-0.177	1.179
H14	-1.188	-1.703	1.179
H15	-0.881	1.880	-1.179
H16	0.881	1.880	-1.179
H17	-1.188	-1.703	-1.179
H18	-2.069	-0.177	-1.179
H19	2.069	-0.177	-1.179
H20	1.188	-1.703	-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		2.5517	1.4601	1.4601	1.4601	2.4685	2.4685	2.4685	2.0784	2.0784	2.0784	2.0784	2.0784	2.0784	3.2151	3.2151	3.2151	3.2151	3.2151	3.2151
N2	2.5517		2.4685	2.4685	2.4685	1.4601	1.4601	1.4601	3.2151	3.2151	3.2151	3.2151	3.2151	3.2151	2.0784	2.0784	2.0784	2.0784	2.0784	2.0784
C3	1.4601	2.4685		2.3763	2.3763	1.5526	2.8385	2.8385	1.0937	1.0937	3.3208	2.6155	2.6155	3.3208	2.2039	2.2039	3.8325	3.2406	3.2406	3.8325
C4	1.4601	2.4685	2.3763		2.3763	2.8385	2.8385	1.5526	2.6155	3.3208	1.0937	1.0937	3.3208	2.6155	3.8325	3.2406	3.2406	3.8325	2.2039	2.2039
C5	1.4601	2.4685	2.3763	2.3763		2.8385	1.5526	2.8385	3.3208	2.6155	2.6155	3.3208	1.0937	1.0937	3.2406	3.8325	2.2039	2.2039	3.8325	3.2406
C6	2.4685	1.4601	1.5526	2.8385	2.8385		2.3763	2.3763	2.2039	2.2039	3.8325	3.2406	3.2406	3.8325	1.0937	1.0937	3.3208	2.6155	2.6155	3.3208
C7	2.4685	1.4601	2.8385	2.8385	1.5526	2.3763		2.3763	3.8325	3.2406	3.2406	3.8325	2.2039	2.2039	2.6155	3.3208	1.0937	1.0937	3.3208	2.6155
C8	2.4685	1.4601	2.8385	1.5526	2.8385	2.3763	2.3763		3.2406	3.8325	2.2039	2.2039	3.8325	3.2406	3.3208	2.6155	2.6155	3.3208	1.0937	1.0937
H9	2.0784	3.2151	1.0937	2.6155	3.3208	2.2039	3.8325	3.2406		1.7618	3.5961	2.3754	3.5961	4.1372	2.9434	2.3579	4.7620	4.3002	3.3470	4.3002
H10	2.0784	3.2151	1.0937	3.3208	2.6155	2.2039	3.2406	3.8325	1.7618		4.1372	3.5961	2.3754	3.5961	2.3579	2.9434	4.3002	3.3470	4.3002	4.7620
H11	2.0784	3.2151	3.3208	1.0937	2.6155	3.8325	3.2406	2.2039	3.5961	4.1372		1.7618	3.5961	2.3754	4.7620	4.3002	3.3470	4.3002	2.9434	2.3579
H12	2.0784	3.2151	2.6155	1.0937	3.3208	3.2406	3.8325	2.2039	2.3754	3.5961	1.7618		4.1372	3.5961	4.3002	3.3470	4.3002	4.7620	2.3579	2.9434
H13	2.0784	3.2151	2.6155	3.3208	1.0937	3.2406	2.2039	3.8325	3.5961	2.3754	3.5961	4.1372		1.7618	3.3470	4.3002	2.9434	2.3579	4.7620	4.3002
H14	2.0784	3.2151	3.3208	2.6155	1.0937	3.8325	2.2039	3.2406	4.1372	3.5961	2.3754	3.5961	1.7618		4.3002	4.7620	2.3579	2.9434	4.3002	3.3470
H15	3.2151	2.0784	2.2039	3.8325	3.2406	1.0937	2.6155	3.3208	2.9434	2.3579	4.7620	4.3002	3.3470	4.3002		1.7618	3.5961	2.3754	3.5961	4.1372
H16	3.2151	2.0784	2.2039	3.2406	3.8325	1.0937	3.3208	2.6155	2.3579	2.9434	4.3002	3.3470	4.3002	4.7620	1.7618		4.1372	3.5961	2.3754	3.5961
H17	3.2151	2.0784	3.8325	3.2406	2.2039	3.3208	1.0937	2.6155	4.7620	4.3002	3.3470	4.3002	2.9434	2.3579	3.5961	4.1372		1.7618	3.5961	2.3754
H18	3.2151	2.0784	3.2406	3.8325	2.2039	2.6155	1.0937	3.3208	4.3002	3.3470	4.3002	4.7620	2.3579	2.9434	2.3754	3.5961	1.7618		4.1372	3.5961
H19	3.2151	2.0784	3.2406	2.2039	3.8325	2.6155	3.3208	1.0937	3.3470	4.3002	2.9434	2.3579	4.7620	4.3002	3.5961	2.3754	3.5961	4.1372		1.7618
H20	3.2151	2.0784	3.8325	2.2039	3.2406	3.3208	2.6155	1.0937	4.3002	4.7620	2.3579	2.9434	4.3002	3.3470	4.1372	3.5961	2.3754	3.5961	1.7618

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.008	N1	C3	H9	108.092
N1	C3	H10	108.092	N1	C4	C8	110.008
N1	C4	H11	108.092	N1	C4	H12	108.092
N1	C5	C7	110.008	N1	C5	H13	108.092
N1	C5	H14	108.092	N2	C6	C3	110.008
N2	C6	H15	108.092	N2	C6	H16	108.092
N2	C7	C5	110.008	N2	C7	H17	108.092
N2	C7	H18	108.092	N2	C8	C4	110.008
N2	C8	H19	108.092	N2	C8	H20	108.092
C3	N1	C4	108.929	C3	N1	C5	108.929
C3	C6	H15	111.601	C3	C6	H16	111.601
C4	N1	C5	108.929	C4	C8	H19	111.601
C4	C8	H20	111.601	C5	C6	H15	101.598
C5	C6	H16	151.078	C6	N2	C7	108.929
C6	N2	C8	108.929	C6	C3	H9	111.601
C6	C3	H10	111.601	C7	N2	C8	108.929
C7	C5	H13	111.601	C7	C5	H14	111.601
C8	C4	H11	111.601	C8	C4	H12	111.601
H9	C3	H10	107.297	H11	C4	H12	107.297
H13	C5	H14	107.297	H15	C6	H16	107.297
H17	C7	H18	107.297	H19	C8	H20	107.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.414
2	N	-0.414
3	C	-0.106
4	C	-0.106
5	C	-0.106
6	C	-0.106
7	C	-0.106
8	C	-0.106
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.257	0.000	0.000
y	0.000	-46.257	0.000
z	0.000	0.000	-56.923

Traceless
	x	y	z
x	5.333	0.000	0.000
y	0.000	5.333	0.000
z	0.000	0.000	-10.666

Polar
3z²-r²	-21.332
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.936	0.000	0.000
y	0.000	10.934	0.000
z	0.000	0.000	9.400

<r²> (average value of r²) Å²

<r²>	211.762
(<r²>)^1/2	14.552

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-345.156947
Energy at 298.15K	-345.174022
HF Energy	-345.156947
Nuclear repulsion energy	426.970263

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2970	0.00
2	A₁	3082	2942	0.00
3	A₁	1525	1456	0.00
4	A₁	1386	1323	0.00
5	A₁	1278	1220	0.00
6	A₁	1031	984	0.00
7	A₁	1002	956	0.00
8	A₁	843	805	0.00
9	A₁	617	589	0.00
10	A₁	37	36	0.00
11	A₂	3130	2989	0.03
12	A₂	3069	2930	114.65
13	A₂	1514	1446	5.03
14	A₂	1403	1340	7.39
15	A₂	1211	1156	0.00
16	A₂	1004	958	18.13
17	A₂	811	775	2.33
18	A₂	794	758	64.15
19	E	3136	2994	85.72
19	E	3136	2994	85.64
20	E	3112	2971	0.07
20	E	3112	2971	0.07
21	E	3076	2937	109.61
21	E	3076	2937	109.34
22	E	3068	2929	0.03
22	E	3068	2929	0.04
23	E	1514	1446	9.41
23	E	1514	1446	9.46
24	E	1500	1432	0.03
24	E	1500	1432	0.03
25	E	1378	1316	11.86
25	E	1378	1316	11.85
26	E	1371	1309	0.02
26	E	1371	1309	0.02
27	E	1350	1289	0.59
27	E	1350	1289	0.59
28	E	1342	1281	0.06
28	E	1342	1281	0.06
29	E	1221	1166	0.00
29	E	1221	1166	0.00
30	E	1126	1075	40.16
30	E	1125	1075	40.19
31	E	1072	1023	0.02
31	E	1072	1023	0.02
32	E	929	887	3.97
32	E	929	887	3.99
33	E	834	796	3.86
33	E	834	796	3.85
34	E	583	557	0.00
34	E	583	557	0.00
35	E	416	397	0.00
35	E	416	397	0.00
36	E	330	315	0.00
36	E	329	315	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40776.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 38933.8 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 B1B95/6-31G**

A	B	C
0.08988	0.08446	0.08446

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

Geometric Data calculated at B1B95/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.277
N2	0.000	0.000	-1.277
C3	-0.015	1.371	0.776
C4	1.195	-0.673	0.776
C5	-1.180	-0.699	0.776
C6	0.015	1.371	-0.776
C7	-1.195	-0.673	-0.776
C8	1.180	-0.699	-0.776
H9	0.848	1.897	1.196
H10	-0.914	1.861	1.162
H11	1.219	-1.683	1.196
H12	2.069	-0.139	1.162
H13	-2.067	-0.214	1.196
H14	-1.155	-1.722	1.162
H15	-0.848	1.897	-1.196
H16	0.914	1.861	-1.162
H17	-1.219	-1.683	-1.196
H18	-2.069	-0.139	-1.162
H19	2.067	-0.214	-1.196
H20	1.155	-1.722	-1.162

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		2.5533	1.4600	1.4600	1.4600	2.4687	2.4687	2.4687	2.0796	2.0769	2.0796	2.0769	2.0796	2.0769	3.2302	3.2010	3.2302	3.2010	3.2302	3.2010
N2	2.5533		2.4687	2.4687	2.4687	1.4600	1.4600	1.4600	3.2302	3.2010	3.2302	3.2010	3.2302	3.2010	2.0796	2.0769	2.0796	2.0769	2.0796	2.0769
C3	1.4600	2.4687		2.3756	2.3756	1.5524	2.8252	2.8500	1.0944	1.0944	3.3209	2.6024	2.6271	3.3197	2.2049	2.2041	3.8302	3.2026	3.2768	3.8335
C4	1.4600	2.4687	2.3756		2.3756	2.8252	2.8500	1.5524	2.6271	3.3197	1.0944	1.0944	3.3209	2.6024	3.8302	3.2026	3.2768	3.8335	2.2049	2.2041
C5	1.4600	2.4687	2.3756	2.3756		2.8500	1.5524	2.8252	3.3209	2.6024	2.6271	3.3197	1.0944	1.0944	3.2768	3.8335	2.2049	2.2041	3.8302	3.2026
C6	2.4687	1.4600	1.5524	2.8252	2.8500		2.3756	2.3756	2.2049	2.2041	3.8302	3.2026	3.2768	3.8335	1.0944	1.0944	3.3209	2.6024	2.6271	3.3197
C7	2.4687	1.4600	2.8252	2.8500	1.5524	2.3756		2.3756	3.8302	3.2026	3.2768	3.8335	2.2049	2.2041	2.6271	3.3197	1.0944	1.0944	3.3209	2.6024
C8	2.4687	1.4600	2.8500	1.5524	2.8252	2.3756	2.3756		3.2768	3.8335	2.2049	2.2041	3.8302	3.2026	3.3209	2.6024	2.6271	3.3197	1.0944	1.0944
H9	2.0796	3.2302	1.0944	2.6271	3.3209	2.2049	3.8302	3.2768		1.7632	3.5992	2.3742	3.5992	4.1369	2.9332	2.3593	4.7765	4.2681	3.4156	4.3307
H10	2.0769	3.2010	1.0944	3.3197	2.6024	2.2041	3.2026	3.8335	1.7632		4.1369	3.5919	2.3742	3.5919	2.3593	2.9567	4.2681	3.2762	4.3307	4.7459
H11	2.0796	3.2302	3.3209	1.0944	2.6271	3.8302	3.2768	2.2049	3.5992	4.1369		1.7632	3.5992	2.3742	4.7765	4.2681	3.4156	4.3307	2.9332	2.3593
H12	2.0769	3.2010	2.6024	1.0944	3.3197	3.2026	3.8335	2.2041	2.3742	3.5919	1.7632		4.1369	3.5919	4.2681	3.2762	4.3307	4.7459	2.3593	2.9567
H13	2.0796	3.2302	2.6271	3.3209	1.0944	3.2768	2.2049	3.8302	3.5992	2.3742	3.5992	4.1369		1.7632	3.4156	4.3307	2.9332	2.3593	4.7765	4.2681
H14	2.0769	3.2010	3.3197	2.6024	1.0944	3.8335	2.2041	3.2026	4.1369	3.5919	2.3742	3.5919	1.7632		4.3307	4.7459	2.3593	2.9567	4.2681	3.2762
H15	3.2302	2.0796	2.2049	3.8302	3.2768	1.0944	2.6271	3.3209	2.9332	2.3593	4.7765	4.2681	3.4156	4.3307		1.7632	3.5992	2.3742	3.5992	4.1369
H16	3.2010	2.0769	2.2041	3.2026	3.8335	1.0944	3.3197	2.6024	2.3593	2.9567	4.2681	3.2762	4.3307	4.7459	1.7632		4.1369	3.5919	2.3742	3.5919
H17	3.2302	2.0796	3.8302	3.2768	2.2049	3.3209	1.0944	2.6271	4.7765	4.2681	3.4156	4.3307	2.9332	2.3593	3.5992	4.1369		1.7632	3.5992	2.3742
H18	3.2010	2.0769	3.2026	3.8335	2.2041	2.6024	1.0944	3.3197	4.2681	3.2762	4.3307	4.7459	2.3593	2.9567	2.3742	3.5919	1.7632		4.1369	3.5919
H19	3.2302	2.0796	3.2768	2.2049	3.8302	2.6271	3.3209	1.0944	3.4156	4.3307	2.9332	2.3593	4.7765	4.2681	3.5992	2.3742	3.5992	4.1369		1.7632
H20	3.2010	2.0769	3.8335	2.2041	3.2026	3.3197	2.6024	1.0944	4.3307	4.7459	2.3593	2.9567	4.2681	3.2762	4.1369	3.5919	2.3742	3.5919	1.7632

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.035	N1	C3	H9	108.143
N1	C3	H10	107.936	N1	C4	C8	110.035
N1	C4	H11	108.143	N1	C4	H12	107.936
N1	C5	C7	110.035	N1	C5	H13	108.143
N1	C5	H14	107.936	N2	C6	C3	110.035
N2	C6	H15	108.143	N2	C6	H16	107.936
N2	C7	C5	110.035	N2	C7	H17	108.143
N2	C7	H18	107.936	N2	C8	C4	110.035
N2	C8	H19	108.143	N2	C8	H20	107.936
C3	N1	C4	108.885	C3	N1	C5	108.885
C3	C6	H15	111.653	C3	C6	H16	111.594
C4	N1	C5	108.885	C4	C8	H19	111.653
C4	C8	H20	111.594	C5	C6	H15	103.135
C5	C6	H16	149.508	C6	N2	C7	108.885
C6	N2	C8	108.885	C6	C3	H9	111.653
C6	C3	H10	111.594	C7	N2	C8	108.885
C7	C5	H13	111.653	C7	C5	H14	111.594
C8	C4	H11	111.653	C8	C4	H12	111.594
H9	C3	H10	107.325	H11	C4	H12	107.325
H13	C5	H14	107.325	H15	C6	H16	107.325
H17	C7	H18	107.325	H19	C8	H20	107.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.384
2	N	-0.384
3	C	-0.200
4	C	-0.200
5	C	-0.200
6	C	-0.200
7	C	-0.200
8	C	-0.200
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164
14	H	0.164
15	H	0.164
16	H	0.164
17	H	0.164
18	H	0.164
19	H	0.164
20	H	0.164

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.268	0.000	0.000
y	0.000	-46.268	0.000
z	0.000	0.000	-56.980

Traceless
	x	y	z
x	5.356	0.000	0.000
y	0.000	5.356	0.000
z	0.000	0.000	-10.712

Polar
3z²-r²	-21.425
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.820	0.000	0.000
y	0.000	10.818	0.000
z	0.000	0.000	9.282

<r²> (average value of r²) Å²

<r²>	211.746
(<r²>)^1/2	14.551

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)