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 HF/6-31G

	hartrees
Energy at 0K	-342.888092
Energy at 298.15K	-342.905757
Nuclear repulsion energy	424.767188

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3235	2921	0.00
2	A₁'	1673	1511	0.00
3	A₁'	1484	1340	0.00
4	A₁'	1028	928	0.00
5	A₁'	862	778	0.00
6	A₁'	660	596	0.00
7	A₁"	3247	2932	0.00
8	A₁"	1391	1256	0.00
9	A₁"	1132	1022	0.00
10	A₁"	102	92	0.00
11	A₂'	3271	2953	0.00
12	A₂'	1299	1173	0.00
13	A₂'	882	796	0.00
14	A₂"	3215	2903	130.80
15	A₂"	1661	1500	8.01
16	A₂"	1529	1380	0.84
17	A₂"	1074	969	33.80
18	A₂"	791	714	93.89
19	E'	3283	2964	100.68
19	E'	3283	2964	100.68
20	E'	3222	2909	105.45
20	E'	3222	2909	105.45
21	E'	1655	1494	10.70
21	E'	1655	1494	10.70
22	E'	1476	1332	9.91
22	E'	1476	1332	9.91
23	E'	1456	1315	0.43
23	E'	1456	1315	0.43
24	E'	1172	1058	46.31
24	E'	1172	1058	46.31
25	E'	962	868	4.68
25	E'	962	868	4.68
26	E'	906	818	8.41
26	E'	906	818	8.41
27	E'	461	416	0.17
27	E'	461	416	0.17
28	E"	3254	2938	0.00
28	E"	3254	2938	0.00
29	E"	3209	2898	0.00
29	E"	3209	2898	0.00
30	E"	1646	1486	0.00
30	E"	1646	1486	0.00
31	E"	1493	1348	0.00
31	E"	1493	1348	0.00
32	E"	1455	1313	0.00
32	E"	1455	1313	0.00
33	E"	1340	1210	0.00
33	E"	1340	1210	0.00
34	E"	1123	1014	0.00
34	E"	1123	1014	0.00
35	E"	642	580	0.00
35	E"	642	580	0.00
36	E"	358	323	0.00
36	E"	358	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43378.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 39166.6 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 HF/6-31G

A	B	C
0.08750	0.08384	0.08384

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

Geometric Data calculated at HF/6-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.254
N2	0.000	0.000	-1.254
C3	0.000	1.395	0.780
C4	1.208	-0.697	0.780
C5	-1.208	-0.697	0.780
C6	0.000	1.395	-0.780
C7	-1.208	-0.697	-0.780
C8	1.208	-0.697	-0.780
H9	0.872	1.894	1.183
H10	-0.872	1.894	1.183
H11	1.204	-1.702	1.183
H12	2.076	-0.192	1.183
H13	-2.076	-0.192	1.183
H14	-1.204	-1.702	1.183
H15	-0.872	1.894	-1.183
H16	0.872	1.894	-1.183
H17	-1.204	-1.702	-1.183
H18	-2.076	-0.192	-1.183
H19	2.076	-0.192	-1.183
H20	1.204	-1.702	-1.183

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		2.5078	1.4732	1.4732	1.4732	2.4663	2.4663	2.4663	2.0860	2.0860	2.0860	2.0860	2.0860	2.0860	3.2067	3.2067	3.2067	3.2067	3.2067	3.2067
N2	2.5078		2.4663	2.4663	2.4663	1.4732	1.4732	1.4732	3.2067	3.2067	3.2067	3.2067	3.2067	3.2067	2.0860	2.0860	2.0860	2.0860	2.0860	2.0860
C3	1.4732	2.4663		2.4160	2.4160	1.5600	2.8758	2.8758	1.0824	1.0824	3.3470	2.6436	2.6436	3.3470	2.2048	2.2048	3.8590	3.2677	3.2677	3.8590
C4	1.4732	2.4663	2.4160		2.4160	2.8758	2.8758	1.5600	2.6436	3.3470	1.0824	1.0824	3.3470	2.6436	3.8590	3.2677	3.2677	3.8590	2.2048	2.2048
C5	1.4732	2.4663	2.4160	2.4160		2.8758	1.5600	2.8758	3.3470	2.6436	2.6436	3.3470	1.0824	1.0824	3.2677	3.8590	2.2048	2.2048	3.8590	3.2677
C6	2.4663	1.4732	1.5600	2.8758	2.8758		2.4160	2.4160	2.2048	2.2048	3.8590	3.2677	3.2677	3.8590	1.0824	1.0824	3.3470	2.6436	2.6436	3.3470
C7	2.4663	1.4732	2.8758	2.8758	1.5600	2.4160		2.4160	3.8590	3.2677	3.2677	3.8590	2.2048	2.2048	2.6436	3.3470	1.0824	1.0824	3.3470	2.6436
C8	2.4663	1.4732	2.8758	1.5600	2.8758	2.4160	2.4160		3.2677	3.8590	2.2048	2.2048	3.8590	3.2677	3.3470	2.6436	2.6436	3.3470	1.0824	1.0824
H9	2.0860	3.2067	1.0824	2.6436	3.3470	2.2048	3.8590	3.2677		1.7443	3.6110	2.4077	3.6110	4.1520	2.9388	2.3651	4.7784	4.3166	3.3750	4.3166
H10	2.0860	3.2067	1.0824	3.3470	2.6436	2.2048	3.2677	3.8590	1.7443		4.1520	3.6110	2.4077	3.6110	2.3651	2.9388	4.3166	3.3750	4.3166	4.7784
H11	2.0860	3.2067	3.3470	1.0824	2.6436	3.8590	3.2677	2.2048	3.6110	4.1520		1.7443	3.6110	2.4077	4.7784	4.3166	3.3750	4.3166	2.9388	2.3651
H12	2.0860	3.2067	2.6436	1.0824	3.3470	3.2677	3.8590	2.2048	2.4077	3.6110	1.7443		4.1520	3.6110	4.3166	3.3750	4.3166	4.7784	2.3651	2.9388
H13	2.0860	3.2067	2.6436	3.3470	1.0824	3.2677	2.2048	3.8590	3.6110	2.4077	3.6110	4.1520		1.7443	3.3750	4.3166	2.9388	2.3651	4.7784	4.3166
H14	2.0860	3.2067	3.3470	2.6436	1.0824	3.8590	2.2048	3.2677	4.1520	3.6110	2.4077	3.6110	1.7443		4.3166	4.7784	2.3651	2.9388	4.3166	3.3750
H15	3.2067	2.0860	2.2048	3.8590	3.2677	1.0824	2.6436	3.3470	2.9388	2.3651	4.7784	4.3166	3.3750	4.3166		1.7443	3.6110	2.4077	3.6110	4.1520
H16	3.2067	2.0860	2.2048	3.2677	3.8590	1.0824	3.3470	2.6436	2.3651	2.9388	4.3166	3.3750	4.3166	4.7784	1.7443		4.1520	3.6110	2.4077	3.6110
H17	3.2067	2.0860	3.8590	3.2677	2.2048	3.3470	1.0824	2.6436	4.7784	4.3166	3.3750	4.3166	2.9388	2.3651	3.6110	4.1520		1.7443	3.6110	2.4077
H18	3.2067	2.0860	3.2677	3.8590	2.2048	2.6436	1.0824	3.3470	4.3166	3.3750	4.3166	4.7784	2.3651	2.9388	2.4077	3.6110	1.7443		4.1520	3.6110
H19	3.2067	2.0860	3.2677	2.2048	3.8590	2.6436	3.3470	1.0824	3.3750	4.3166	2.9388	2.3651	4.7784	4.3166	3.6110	2.4077	3.6110	4.1520		1.7443
H20	3.2067	2.0860	3.8590	2.2048	3.2677	3.3470	2.6436	1.0824	4.3166	4.7784	2.3651	2.9388	4.3166	3.3750	4.1520	3.6110	2.4077	3.6110	1.7443

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	108.766	N1	C3	H9	108.461
N1	C3	H10	108.461	N1	C4	C8	108.766
N1	C4	H11	108.461	N1	C4	H12	108.461
N1	C5	C7	108.766	N1	C5	H13	108.461
N1	C5	H14	108.461	N2	C6	C3	108.766
N2	C6	H15	108.461	N2	C6	H16	108.461
N2	C7	C5	108.766	N2	C7	H17	108.461
N2	C7	H18	108.461	N2	C8	C4	108.766
N2	C8	H19	108.461	N2	C8	H20	108.461
C3	N1	C4	110.167	C3	N1	C5	110.167
C3	C6	H15	111.836	C3	C6	H16	111.836
C4	N1	C5	110.167	C4	C8	H19	111.836
C4	C8	H20	111.836	C5	C6	H15	101.452
C5	C6	H16	151.103	C6	N2	C7	110.167
C6	N2	C8	110.167	C6	C3	H9	111.836
C6	C3	H10	111.836	C7	N2	C8	110.167
C7	C5	H13	111.836	C7	C5	H14	111.836
C8	C4	H11	111.836	C8	C4	H12	111.836
H9	C3	H10	107.374	H11	C4	H12	107.374
H13	C5	H14	107.374	H15	C6	H16	107.374
H17	C7	H18	107.374	H19	C8	H20	107.374

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.605
2	N	-0.605
3	C	-0.146
4	C	-0.146
5	C	-0.146
6	C	-0.146
7	C	-0.146
8	C	-0.146
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174
17	H	0.174
18	H	0.174
19	H	0.174
20	H	0.174

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	-46.427	0.000	0.000
y	0.000	-46.427	0.000
z	0.000	0.000	-60.475

Traceless
	x	y	z
x	7.024	0.000	0.000
y	0.000	7.024	0.000
z	0.000	0.000	-14.047

Polar
3z²-r²	-28.094
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	10.241	0.000	0.000
y	0.000	10.241	0.000
z	0.000	0.000	8.626

<r²> (average value of r²) Å²

<r²>	214.819
(<r²>)^1/2	14.657

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-342.888092
Energy at 298.15K	-342.905757
HF Energy	-342.888092
Nuclear repulsion energy	424.760007

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	2932	0.00
2	A₁	3235	2921	0.00
3	A₁	1673	1511	0.00
4	A₁	1484	1340	0.00
5	A₁	1391	1256	0.00
6	A₁	1132	1022	0.00
7	A₁	1027	928	0.00
8	A₁	861	778	0.00
9	A₁	660	596	0.00
10	A₁	102	92	0.00
11	A₂	3271	2953	0.00
12	A₂	3215	2903	130.81
13	A₂	1661	1500	8.01
14	A₂	1529	1380	0.85
15	A₂	1299	1173	0.00
16	A₂	1074	969	33.80
17	A₂	882	796	0.00
18	A₂	791	714	93.90
19	E	3283	2964	100.69
19	E	3283	2964	100.69
20	E	3254	2938	0.00
20	E	3254	2938	0.00
21	E	3222	2909	105.45
21	E	3222	2909	105.45
22	E	3209	2898	0.00
22	E	3209	2898	0.00
23	E	1655	1494	10.70
23	E	1655	1494	10.70
24	E	1646	1486	0.00
24	E	1646	1486	0.00
25	E	1493	1348	0.00
25	E	1493	1348	0.00
26	E	1476	1332	9.90
26	E	1476	1332	9.90
27	E	1456	1315	0.43
27	E	1456	1315	0.43
28	E	1455	1313	0.00
28	E	1455	1313	0.00
29	E	1340	1210	0.00
29	E	1340	1210	0.00
30	E	1172	1058	46.32
30	E	1172	1058	46.32
31	E	1123	1014	0.00
31	E	1123	1014	0.00
32	E	961	868	4.67
32	E	961	868	4.67
33	E	906	818	8.41
33	E	906	818	8.41
34	E	642	580	0.00
34	E	642	580	0.00
35	E	461	416	0.17
35	E	461	416	0.17
36	E	358	323	0.00
36	E	358	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43378.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 39166.0 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 HF/6-31G

A	B	C
0.08750	0.08383	0.08383

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

Geometric Data calculated at HF/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.254
N2	0.000	0.000	-1.254
C3	0.000	1.395	0.780
C4	1.208	-0.698	0.780
C5	-1.208	-0.697	0.780
C6	-0.000	1.395	-0.780
C7	-1.208	-0.698	-0.780
C8	1.208	-0.697	-0.780
H9	0.873	1.893	1.182
H10	-0.871	1.894	1.183
H11	1.203	-1.703	1.182
H12	2.076	-0.192	1.183
H13	-2.076	-0.191	1.182
H14	-1.205	-1.702	1.183
H15	-0.873	1.893	-1.182
H16	0.871	1.894	-1.183
H17	-1.203	-1.703	-1.182
H18	-2.076	-0.192	-1.183
H19	2.076	-0.191	-1.182
H20	1.205	-1.702	-1.183

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		2.5079	1.4732	1.4732	1.4732	2.4663	2.4663	2.4663	2.0861	2.0861	2.0861	2.0861	2.0861	2.0861	3.2064	3.2071	3.2064	3.2071	3.2064	3.2071
N2	2.5079		2.4663	2.4663	2.4663	1.4732	1.4732	1.4732	3.2064	3.2071	3.2064	3.2071	3.2064	3.2071	2.0861	2.0861	2.0861	2.0861	2.0861	2.0861
C3	1.4732	2.4663		2.4160	2.4160	1.5600	2.8762	2.8756	1.0824	1.0824	3.3471	2.6439	2.6434	3.3471	2.2048	2.2048	3.8592	3.2687	3.2669	3.8590
C4	1.4732	2.4663	2.4160		2.4160	2.8762	2.8756	1.5600	2.6434	3.3471	1.0824	1.0824	3.3471	2.6439	3.8592	3.2687	3.2669	3.8590	2.2048	2.2048
C5	1.4732	2.4663	2.4160	2.4160		2.8756	1.5600	2.8762	3.3471	2.6439	2.6434	3.3471	1.0824	1.0824	3.2669	3.8590	2.2048	2.2048	3.8592	3.2687
C6	2.4663	1.4732	1.5600	2.8762	2.8756		2.4160	2.4160	2.2048	2.2048	3.8592	3.2687	3.2669	3.8590	1.0824	1.0824	3.3471	2.6439	2.6434	3.3471
C7	2.4663	1.4732	2.8762	2.8756	1.5600	2.4160		2.4160	3.8592	3.2687	3.2669	3.8590	2.2048	2.2048	2.6434	3.3471	1.0824	1.0824	3.3471	2.6439
C8	2.4663	1.4732	2.8756	1.5600	2.8762	2.4160	2.4160		3.2669	3.8590	2.2048	2.2048	3.8592	3.2687	3.3471	2.6439	2.6434	3.3471	1.0824	1.0824
H9	2.0861	3.2064	1.0824	2.6434	3.3471	2.2048	3.8592	3.2669		1.7443	3.6111	2.4078	3.6111	4.1521	2.9391	2.3651	4.7782	4.3175	3.3735	4.3160
H10	2.0861	3.2071	1.0824	3.3471	2.6439	2.2048	3.2687	3.8590	1.7443		4.1521	3.6112	2.4078	3.6112	2.3651	2.9385	4.3175	3.3768	4.3160	4.7788
H11	2.0861	3.2064	3.3471	1.0824	2.6434	3.8592	3.2669	2.2048	3.6111	4.1521		1.7443	3.6111	2.4078	4.7782	4.3175	3.3735	4.3160	2.9391	2.3651
H12	2.0861	3.2071	2.6439	1.0824	3.3471	3.2687	3.8590	2.2048	2.4078	3.6112	1.7443		4.1521	3.6112	4.3175	3.3768	4.3160	4.7788	2.3651	2.9385
H13	2.0861	3.2064	2.6434	3.3471	1.0824	3.2669	2.2048	3.8592	3.6111	2.4078	3.6111	4.1521		1.7443	3.3735	4.3160	2.9391	2.3651	4.7782	4.3175
H14	2.0861	3.2071	3.3471	2.6439	1.0824	3.8590	2.2048	3.2687	4.1521	3.6112	2.4078	3.6112	1.7443		4.3160	4.7788	2.3651	2.9385	4.3175	3.3768
H15	3.2064	2.0861	2.2048	3.8592	3.2669	1.0824	2.6434	3.3471	2.9391	2.3651	4.7782	4.3175	3.3735	4.3160		1.7443	3.6111	2.4078	3.6111	4.1521
H16	3.2071	2.0861	2.2048	3.2687	3.8590	1.0824	3.3471	2.6439	2.3651	2.9385	4.3175	3.3768	4.3160	4.7788	1.7443		4.1521	3.6112	2.4078	3.6112
H17	3.2064	2.0861	3.8592	3.2669	2.2048	3.3471	1.0824	2.6434	4.7782	4.3175	3.3735	4.3160	2.9391	2.3651	3.6111	4.1521		1.7443	3.6111	2.4078
H18	3.2071	2.0861	3.2687	3.8590	2.2048	2.6439	1.0824	3.3471	4.3175	3.3768	4.3160	4.7788	2.3651	2.9385	2.4078	3.6112	1.7443		4.1521	3.6112
H19	3.2064	2.0861	3.2669	2.2048	3.8592	2.6434	3.3471	1.0824	3.3735	4.3160	2.9391	2.3651	4.7782	4.3175	3.6111	2.4078	3.6111	4.1521		1.7443
H20	3.2071	2.0861	3.8590	2.2048	3.2687	3.3471	2.6439	1.0824	4.3160	4.7788	2.3651	2.9385	4.3175	3.3768	4.1521	3.6112	2.4078	3.6112	1.7443

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	108.766	N1	C3	H9	108.463
N1	C3	H10	108.465	N1	C4	C8	108.766
N1	C4	H11	108.463	N1	C4	H12	108.465
N1	C5	C7	108.766	N1	C5	H13	108.463
N1	C5	H14	108.465	N2	C6	C3	108.766
N2	C6	H15	108.463	N2	C6	H16	108.465
N2	C7	C5	108.766	N2	C7	H17	108.463
N2	C7	H18	108.465	N2	C8	C4	108.766
N2	C8	H19	108.463	N2	C8	H20	108.465
C3	N1	C4	110.167	C3	N1	C5	110.167
C3	C6	H15	111.835	C3	C6	H16	111.834
C4	N1	C5	110.167	C4	C8	H19	111.835
C4	C8	H20	111.834	C5	C6	H15	101.419
C5	C6	H16	151.141	C6	N2	C7	110.167
C6	N2	C8	110.167	C6	C3	H9	111.835
C6	C3	H10	111.834	C7	N2	C8	110.167
C7	C5	H13	111.835	C7	C5	H14	111.834
C8	C4	H11	111.835	C8	C4	H12	111.834
H9	C3	H10	107.371	H11	C4	H12	107.371
H13	C5	H14	107.371	H15	C6	H16	107.371
H17	C7	H18	107.371	H19	C8	H20	107.371

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.605
2	N	-0.605
3	C	-0.146
4	C	-0.146
5	C	-0.146
6	C	-0.146
7	C	-0.146
8	C	-0.146
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174
17	H	0.174
18	H	0.174
19	H	0.174
20	H	0.174

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	-46.427	0.000	0.000
y	0.000	-46.427	0.000
z	0.000	0.000	-60.475

Traceless
	x	y	z
x	7.024	0.000	0.000
y	0.000	7.024	0.000
z	0.000	0.000	-14.048

Polar
3z²-r²	-28.097
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	10.241	0.000	0.000
y	0.000	10.241	0.000
z	0.000	0.000	8.627

<r²> (average value of r²) Å²

<r²>	214.825
(<r²>)^1/2	14.657

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/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: HF/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)