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/STO-3G

	hartrees
Energy at 0K	-338.948110
Energy at 298.15K	-338.965462
Nuclear repulsion energy	420.786296

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3613	2950	0.00
2	A₁'	1826	1491	0.00
3	A₁'	1638	1337	0.00
4	A₁'	1190	972	0.00
5	A₁'	935	763	0.00
6	A₁'	669	546	0.00
7	A₁"	3723	3040	0.00
8	A₁"	1493	1219	0.00
9	A₁"	1177	961	0.00
10	A₁"	90	73	0.00
11	A₂'	3728	3044	0.00
12	A₂'	1380	1127	0.00
13	A₂'	934	763	0.00
14	A₂"	3606	2945	9.35
15	A₂"	1811	1479	0.00
16	A₂"	1663	1358	19.43
17	A₂"	1111	908	17.62
18	A₂"	888	725	45.11
19	E'	3733	3048	2.15
19	E'	3733	3048	2.15
20	E'	3610	2947	6.55
20	E'	3610	2947	6.55
21	E'	1814	1481	0.04
21	E'	1814	1481	0.04
22	E'	1624	1326	2.08
22	E'	1624	1326	2.08
23	E'	1543	1259	0.08
23	E'	1543	1259	0.08
24	E'	1318	1076	7.47
24	E'	1318	1076	7.47
25	E'	1099	897	5.31
25	E'	1099	897	5.31
26	E'	974	795	3.75
26	E'	974	795	3.75
27	E'	471	385	0.18
27	E'	471	385	0.18
28	E"	3725	3042	0.00
28	E"	3725	3042	0.00
29	E"	3605	2943	0.00
29	E"	3605	2943	0.00
30	E"	1801	1471	0.00
30	E"	1801	1471	0.00
31	E"	1641	1340	0.00
31	E"	1641	1340	0.00
32	E"	1534	1252	0.00
32	E"	1534	1252	0.00
33	E"	1424	1162	0.00
33	E"	1424	1162	0.00
34	E"	1227	1001	0.00
34	E"	1227	1001	0.00
35	E"	659	538	0.00
35	E"	659	538	0.00
36	E"	355	290	0.00
36	E"	355	290	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47893.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 39104.9 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/STO-3G

A	B	C
0.08695	0.08185	0.08185

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

Geometric Data calculated at HF/STO-3G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.315
N2	0.000	0.000	-1.315
C3	0.000	1.397	0.782
C4	1.210	-0.698	0.782
C5	-1.210	-0.698	0.782
C6	0.000	1.397	-0.782
C7	-1.210	-0.698	-0.782
C8	1.210	-0.698	-0.782
H9	0.881	1.908	1.169
H10	-0.881	1.908	1.169
H11	1.212	-1.717	1.169
H12	2.093	-0.191	1.169
H13	-2.093	-0.191	1.169
H14	-1.212	-1.717	1.169
H15	-0.881	1.908	-1.169
H16	0.881	1.908	-1.169
H17	-1.212	-1.717	-1.169
H18	-2.093	-0.191	-1.169
H19	2.093	-0.191	-1.169
H20	1.212	-1.717	-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		2.6298	1.4950	1.4950	1.4950	2.5197	2.5197	2.5197	2.1063	2.1063	2.1063	2.1063	2.1063	2.1063	3.2536	3.2536	3.2536	3.2536	3.2536	3.2536
N2	2.6298		2.5197	2.5197	2.5197	1.4950	1.4950	1.4950	3.2536	3.2536	3.2536	3.2536	3.2536	3.2536	2.1063	2.1063	2.1063	2.1063	2.1063	2.1063
C3	1.4950	2.5197		2.4194	2.4194	1.5644	2.8811	2.8811	1.0893	1.0893	3.3634	2.6553	2.6553	3.3634	2.2010	2.2010	3.8691	3.2724	3.2724	3.8691
C4	1.4950	2.5197	2.4194		2.4194	2.8811	2.8811	1.5644	2.6553	3.3634	1.0893	1.0893	3.3634	2.6553	3.8691	3.2724	3.2724	3.8691	2.2010	2.2010
C5	1.4950	2.5197	2.4194	2.4194		2.8811	1.5644	2.8811	3.3634	2.6553	2.6553	3.3634	1.0893	1.0893	3.2724	3.8691	2.2010	2.2010	3.8691	3.2724
C6	2.5197	1.4950	1.5644	2.8811	2.8811		2.4194	2.4194	2.2010	2.2010	3.8691	3.2724	3.2724	3.8691	1.0893	1.0893	3.3634	2.6553	2.6553	3.3634
C7	2.5197	1.4950	2.8811	2.8811	1.5644	2.4194		2.4194	3.8691	3.2724	3.2724	3.8691	2.2010	2.2010	2.6553	3.3634	1.0893	1.0893	3.3634	2.6553
C8	2.5197	1.4950	2.8811	1.5644	2.8811	2.4194	2.4194		3.2724	3.8691	2.2010	2.2010	3.8691	3.2724	3.3634	2.6553	2.6553	3.3634	1.0893	1.0893
H9	2.1063	3.2536	1.0893	2.6553	3.3634	2.2010	3.8691	3.2724		1.7614	3.6395	2.4237	3.6395	4.1852	2.9275	2.3383	4.7941	4.3260	3.3678	4.3260
H10	2.1063	3.2536	1.0893	3.3634	2.6553	2.2010	3.2724	3.8691	1.7614		4.1852	3.6395	2.4237	3.6395	2.3383	2.9275	4.3260	3.3678	4.3260	4.7941
H11	2.1063	3.2536	3.3634	1.0893	2.6553	3.8691	3.2724	2.2010	3.6395	4.1852		1.7614	3.6395	2.4237	4.7941	4.3260	3.3678	4.3260	2.9275	2.3383
H12	2.1063	3.2536	2.6553	1.0893	3.3634	3.2724	3.8691	2.2010	2.4237	3.6395	1.7614		4.1852	3.6395	4.3260	3.3678	4.3260	4.7941	2.3383	2.9275
H13	2.1063	3.2536	2.6553	3.3634	1.0893	3.2724	2.2010	3.8691	3.6395	2.4237	3.6395	4.1852		1.7614	3.3678	4.3260	2.9275	2.3383	4.7941	4.3260
H14	2.1063	3.2536	3.3634	2.6553	1.0893	3.8691	2.2010	3.2724	4.1852	3.6395	2.4237	3.6395	1.7614		4.3260	4.7941	2.3383	2.9275	4.3260	3.3678
H15	3.2536	2.1063	2.2010	3.8691	3.2724	1.0893	2.6553	3.3634	2.9275	2.3383	4.7941	4.3260	3.3678	4.3260		1.7614	3.6395	2.4237	3.6395	4.1852
H16	3.2536	2.1063	2.2010	3.2724	3.8691	1.0893	3.3634	2.6553	2.3383	2.9275	4.3260	3.3678	4.3260	4.7941	1.7614		4.1852	3.6395	2.4237	3.6395
H17	3.2536	2.1063	3.8691	3.2724	2.2010	3.3634	1.0893	2.6553	4.7941	4.3260	3.3678	4.3260	2.9275	2.3383	3.6395	4.1852		1.7614	3.6395	2.4237
H18	3.2536	2.1063	3.2724	3.8691	2.2010	2.6553	1.0893	3.3634	4.3260	3.3678	4.3260	4.7941	2.3383	2.9275	2.4237	3.6395	1.7614		4.1852	3.6395
H19	3.2536	2.1063	3.2724	2.2010	3.8691	2.6553	3.3634	1.0893	3.3678	4.3260	2.9275	2.3383	4.7941	4.3260	3.6395	2.4237	3.6395	4.1852		1.7614
H20	3.2536	2.1063	3.8691	2.2010	3.2724	3.3634	2.6553	1.0893	4.3260	4.7941	2.3383	2.9275	4.3260	3.3678	4.1852	3.6395	2.4237	3.6395	1.7614

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.875	N1	C3	H9	108.162
N1	C3	H10	108.162	N1	C4	C8	110.875
N1	C4	H11	108.162	N1	C4	H12	108.162
N1	C5	C7	110.875	N1	C5	H13	108.162
N1	C5	H14	108.162	N2	C6	C3	110.875
N2	C6	H15	108.162	N2	C6	H16	108.162
N2	C7	C5	110.875	N2	C7	H17	108.162
N2	C7	H18	108.162	N2	C8	C4	110.875
N2	C8	H19	108.162	N2	C8	H20	108.162
C3	N1	C4	108.032	C3	N1	C5	108.032
C3	C6	H15	110.810	C3	C6	H16	110.810
C4	N1	C5	108.032	C4	C8	H19	110.810
C4	C8	H20	110.810	C5	C6	H15	101.219
C5	C6	H16	150.872	C6	N2	C7	108.032
C6	N2	C8	108.032	C6	C3	H9	110.810
C6	C3	H10	110.810	C7	N2	C8	108.032
C7	C5	H13	110.810	C7	C5	H14	110.810
C8	C4	H11	110.810	C8	C4	H12	110.810
H9	C3	H10	107.907	H11	C4	H12	107.907
H13	C5	H14	107.907	H15	C6	H16	107.907
H17	C7	H18	107.907	H19	C8	H20	107.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.258
2	N	-0.258
3	C	-0.040
4	C	-0.040
5	C	-0.040
6	C	-0.040
7	C	-0.040
8	C	-0.040
9	H	0.063
10	H	0.063
11	H	0.063
12	H	0.063
13	H	0.063
14	H	0.063
15	H	0.063
16	H	0.063
17	H	0.063
18	H	0.063
19	H	0.063
20	H	0.063

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	-44.505	0.000	0.000
y	0.000	-44.505	0.000
z	0.000	0.000	-55.403

Traceless
	x	y	z
x	5.449	0.000	0.000
y	0.000	5.449	0.000
z	0.000	0.000	-10.897

Polar
3z²-r²	-21.794
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	6.145	0.000	0.000
y	0.000	6.145	0.000
z	0.000	0.000	4.697

<r²> (average value of r²) Å²

<r²>	215.929
(<r²>)^1/2	14.695

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-338.948110
Energy at 298.15K	-338.965462
HF Energy	-338.948110
Nuclear repulsion energy	420.784255

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3723	3040	0.00
2	A₁	3613	2950	0.00
3	A₁	1826	1491	0.00
4	A₁	1638	1337	0.00
5	A₁	1493	1219	0.00
6	A₁	1190	972	0.00
7	A₁	1177	961	0.00
8	A₁	935	763	0.00
9	A₁	669	546	0.00
10	A₁	90	73	0.00
11	A₂	3728	3044	0.00
12	A₂	3606	2945	9.35
13	A₂	1811	1479	0.00
14	A₂	1663	1358	19.43
15	A₂	1380	1127	0.00
16	A₂	1111	908	17.61
17	A₂	934	763	0.00
18	A₂	888	725	45.11
19	E	3733	3048	2.15
19	E	3733	3048	2.15
20	E	3725	3042	0.00
20	E	3725	3042	0.00
21	E	3610	2947	6.55
21	E	3610	2947	6.55
22	E	3605	2943	0.00
22	E	3605	2943	0.00
23	E	1814	1481	0.04
23	E	1814	1481	0.04
24	E	1801	1471	0.00
24	E	1801	1471	0.00
25	E	1641	1340	0.00
25	E	1641	1340	0.00
26	E	1624	1326	2.08
26	E	1624	1326	2.08
27	E	1543	1259	0.08
27	E	1543	1259	0.08
28	E	1534	1252	0.00
28	E	1534	1252	0.00
29	E	1424	1162	0.00
29	E	1424	1162	0.00
30	E	1318	1076	7.47
30	E	1318	1076	7.47
31	E	1227	1001	0.00
31	E	1227	1001	0.00
32	E	1099	897	5.31
32	E	1099	897	5.31
33	E	974	795	3.75
33	E	974	795	3.75
34	E	659	538	0.00
34	E	659	538	0.00
35	E	471	385	0.18
35	E	471	385	0.18
36	E	355	290	0.00
36	E	355	290	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47893.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 39104.8 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 HF/STO-3G

A	B	C
0.08695	0.08185	0.08185

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

Geometric Data calculated at HF/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.315
N2	0.000	0.000	-1.315
C3	0.000	1.397	0.782
C4	1.210	-0.699	0.782
C5	-1.210	-0.698	0.782
C6	-0.000	1.397	-0.782
C7	-1.210	-0.699	-0.782
C8	1.210	-0.698	-0.782
H9	0.881	1.908	1.169
H10	-0.881	1.908	1.169
H11	1.212	-1.717	1.169
H12	2.093	-0.191	1.169
H13	-2.093	-0.191	1.169
H14	-1.212	-1.717	1.169
H15	-0.881	1.908	-1.169
H16	0.881	1.908	-1.169
H17	-1.212	-1.717	-1.169
H18	-2.093	-0.191	-1.169
H19	2.093	-0.191	-1.169
H20	1.212	-1.717	-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		2.6298	1.4950	1.4950	1.4950	2.5197	2.5197	2.5197	2.1063	2.1063	2.1063	2.1063	2.1063	2.1063	3.2536	3.2537	3.2536	3.2537	3.2536	3.2537
N2	2.6298		2.5197	2.5197	2.5197	1.4950	1.4950	1.4950	3.2536	3.2537	3.2536	3.2537	3.2536	3.2537	2.1063	2.1063	2.1063	2.1063	2.1063	2.1063
C3	1.4950	2.5197		2.4194	2.4194	1.5644	2.8812	2.8811	1.0893	1.0893	3.3634	2.6553	2.6553	3.3634	2.2011	2.2010	3.8692	3.2726	3.2722	3.8691
C4	1.4950	2.5197	2.4194		2.4194	2.8812	2.8811	1.5644	2.6553	3.3634	1.0893	1.0893	3.3634	2.6553	3.8692	3.2726	3.2722	3.8691	2.2011	2.2010
C5	1.4950	2.5197	2.4194	2.4194		2.8811	1.5644	2.8812	3.3634	2.6553	2.6553	3.3634	1.0893	1.0893	3.2722	3.8691	2.2011	2.2010	3.8692	3.2726
C6	2.5197	1.4950	1.5644	2.8812	2.8811		2.4194	2.4194	2.2011	2.2010	3.8692	3.2726	3.2722	3.8691	1.0893	1.0893	3.3634	2.6553	2.6553	3.3634
C7	2.5197	1.4950	2.8812	2.8811	1.5644	2.4194		2.4194	3.8692	3.2726	3.2722	3.8691	2.2011	2.2010	2.6553	3.3634	1.0893	1.0893	3.3634	2.6553
C8	2.5197	1.4950	2.8811	1.5644	2.8812	2.4194	2.4194		3.2722	3.8691	2.2011	2.2010	3.8692	3.2726	3.3634	2.6553	2.6553	3.3634	1.0893	1.0893
H9	2.1063	3.2536	1.0893	2.6553	3.3634	2.2011	3.8692	3.2722		1.7614	3.6396	2.4237	3.6396	4.1852	2.9276	2.3384	4.7941	4.3262	3.3675	4.3258
H10	2.1063	3.2537	1.0893	3.3634	2.6553	2.2010	3.2726	3.8691	1.7614		4.1852	3.6396	2.4237	3.6396	2.3384	2.9275	4.3262	3.3682	4.3258	4.7942
H11	2.1063	3.2536	3.3634	1.0893	2.6553	3.8692	3.2722	2.2011	3.6396	4.1852		1.7614	3.6396	2.4237	4.7941	4.3262	3.3675	4.3258	2.9276	2.3384
H12	2.1063	3.2537	2.6553	1.0893	3.3634	3.2726	3.8691	2.2010	2.4237	3.6396	1.7614		4.1852	3.6396	4.3262	3.3682	4.3258	4.7942	2.3384	2.9275
H13	2.1063	3.2536	2.6553	3.3634	1.0893	3.2722	2.2011	3.8692	3.6396	2.4237	3.6396	4.1852		1.7614	3.3675	4.3258	2.9276	2.3384	4.7941	4.3262
H14	2.1063	3.2537	3.3634	2.6553	1.0893	3.8691	2.2010	3.2726	4.1852	3.6396	2.4237	3.6396	1.7614		4.3258	4.7942	2.3384	2.9275	4.3262	3.3682
H15	3.2536	2.1063	2.2011	3.8692	3.2722	1.0893	2.6553	3.3634	2.9276	2.3384	4.7941	4.3262	3.3675	4.3258		1.7614	3.6396	2.4237	3.6396	4.1852
H16	3.2537	2.1063	2.2010	3.2726	3.8691	1.0893	3.3634	2.6553	2.3384	2.9275	4.3262	3.3682	4.3258	4.7942	1.7614		4.1852	3.6396	2.4237	3.6396
H17	3.2536	2.1063	3.8692	3.2722	2.2011	3.3634	1.0893	2.6553	4.7941	4.3262	3.3675	4.3258	2.9276	2.3384	3.6396	4.1852		1.7614	3.6396	2.4237
H18	3.2537	2.1063	3.2726	3.8691	2.2010	2.6553	1.0893	3.3634	4.3262	3.3682	4.3258	4.7942	2.3384	2.9275	2.4237	3.6396	1.7614		4.1852	3.6396
H19	3.2536	2.1063	3.2722	2.2011	3.8692	2.6553	3.3634	1.0893	3.3675	4.3258	2.9276	2.3384	4.7941	4.3262	3.6396	2.4237	3.6396	4.1852		1.7614
H20	3.2537	2.1063	3.8691	2.2010	3.2726	3.3634	2.6553	1.0893	4.3258	4.7942	2.3384	2.9275	4.3262	3.3682	4.1852	3.6396	2.4237	3.6396	1.7614

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.875	N1	C3	H9	108.163
N1	C3	H10	108.162	N1	C4	C8	110.875
N1	C4	H11	108.163	N1	C4	H12	108.162
N1	C5	C7	110.875	N1	C5	H13	108.163
N1	C5	H14	108.162	N2	C6	C3	110.875
N2	C6	H15	108.163	N2	C6	H16	108.162
N2	C7	C5	110.875	N2	C7	H17	108.163
N2	C7	H18	108.162	N2	C8	C4	110.875
N2	C8	H19	108.163	N2	C8	H20	108.162
C3	N1	C4	108.032	C3	N1	C5	108.032
C3	C6	H15	110.812	C3	C6	H16	110.808
C4	N1	C5	108.032	C4	C8	H19	110.812
C4	C8	H20	110.808	C5	C6	H15	101.213
C5	C6	H16	150.879	C6	N2	C7	108.032
C6	N2	C8	108.032	C6	C3	H9	110.812
C6	C3	H10	110.808	C7	N2	C8	108.032
C7	C5	H13	110.812	C7	C5	H14	110.808
C8	C4	H11	110.812	C8	C4	H12	110.808
H9	C3	H10	107.906	H11	C4	H12	107.906
H13	C5	H14	107.906	H15	C6	H16	107.906
H17	C7	H18	107.906	H19	C8	H20	107.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.258
2	N	-0.258
3	C	-0.040
4	C	-0.040
5	C	-0.040
6	C	-0.040
7	C	-0.040
8	C	-0.040
9	H	0.063
10	H	0.063
11	H	0.063
12	H	0.063
13	H	0.063
14	H	0.063
15	H	0.063
16	H	0.063
17	H	0.063
18	H	0.063
19	H	0.063
20	H	0.063

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	-44.506	0.000	0.000
y	0.000	-44.506	0.000
z	0.000	0.000	-55.402

Traceless
	x	y	z
x	5.448	0.000	0.000
y	0.000	5.448	0.000
z	0.000	0.000	-10.897

Polar
3z²-r²	-21.794
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	6.145	0.000	0.000
y	0.000	6.145	0.000
z	0.000	0.000	4.697

<r²> (average value of r²) Å²

<r²>	215.931
(<r²>)^1/2	14.695

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)