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	-343.069644
Energy at 298.15K	-343.087293
Nuclear repulsion energy	427.299966

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'	3217	2904	0.00
2	A₁'	1656	1495	0.00
3	A₁'	1510	1363	0.00
4	A₁'	1058	955	0.00
5	A₁'	877	791	0.00
6	A₁'	655	591	0.00
7	A₁"	3223	2909	0.00
8	A₁"	1377	1243	0.00
9	A₁"	1123	1014	0.00
10	A₁"	75	68	0.00
11	A₂'	3247	2930	0.00
12	A₂'	1293	1167	0.00
13	A₂'	873	788	0.00
14	A₂"	3198	2887	141.98
15	A₂"	1641	1481	3.42
16	A₂"	1524	1376	8.93
17	A₂"	1076	971	34.61
18	A₂"	848	765	78.17
19	E'	3258	2941	127.99
19	E'	3258	2941	127.99
20	E'	3204	2892	122.34
20	E'	3204	2892	122.34
21	E'	1637	1477	4.17
21	E'	1637	1477	4.17
22	E'	1485	1340	15.49
22	E'	1485	1340	15.49
23	E'	1457	1315	2.05
23	E'	1457	1315	2.05
24	E'	1197	1081	51.85
24	E'	1197	1081	51.85
25	E'	971	876	6.88
25	E'	971	876	6.88
26	E'	900	813	4.94
26	E'	900	813	4.94
27	E'	462	417	0.05
27	E'	462	417	0.05
28	E"	3230	2915	0.00
28	E"	3230	2915	0.00
29	E"	3191	2880	0.00
29	E"	3191	2880	0.00
30	E"	1622	1464	0.00
30	E"	1622	1464	0.00
31	E"	1484	1339	0.00
31	E"	1484	1339	0.00
32	E"	1444	1303	0.00
32	E"	1444	1303	0.00
33	E"	1331	1201	0.00
33	E"	1331	1201	0.00
34	E"	1140	1029	0.00
34	E"	1140	1029	0.00
35	E"	642	580	0.00
35	E"	642	580	0.00
36	E"	360	325	0.00
36	E"	360	325	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43250.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 39037.8 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/6-31G**

A	B	C
0.08976	0.08452	0.08452

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	1.272
N2	0.000	0.000	-1.272
C3	0.000	1.373	0.778
C4	1.189	-0.687	0.778
C5	-1.189	-0.687	0.778
C6	0.000	1.373	-0.778
C7	-1.189	-0.687	-0.778
C8	1.189	-0.687	-0.778
H9	0.873	1.882	1.175
H10	-0.873	1.882	1.175
H11	1.193	-1.697	1.175
H12	2.066	-0.185	1.175
H13	-2.066	-0.185	1.175
H14	-1.193	-1.697	1.175
H15	-0.873	1.882	-1.175
H16	0.873	1.882	-1.175
H17	-1.193	-1.697	-1.175
H18	-2.066	-0.185	-1.175
H19	2.066	-0.185	-1.175
H20	1.193	-1.697	-1.175

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		2.5438	1.4594	1.4594	1.4594	2.4671	2.4671	2.4671	2.0764	2.0764	2.0764	2.0764	2.0764	2.0764	3.2076	3.2076	3.2076	3.2076	3.2076	3.2076
N2	2.5438		2.4671	2.4671	2.4671	1.4594	1.4594	1.4594	3.2076	3.2076	3.2076	3.2076	3.2076	3.2076	2.0764	2.0764	2.0764	2.0764	2.0764	2.0764
C3	1.4594	2.4671		2.3785	2.3785	1.5555	2.8420	2.8420	1.0853	1.0853	3.3174	2.6179	2.6179	3.3174	2.1984	2.1984	3.8289	3.2417	3.2417	3.8289
C4	1.4594	2.4671	2.3785		2.3785	2.8420	2.8420	1.5555	2.6179	3.3174	1.0853	1.0853	3.3174	2.6179	3.8289	3.2417	3.2417	3.8289	2.1984	2.1984
C5	1.4594	2.4671	2.3785	2.3785		2.8420	1.5555	2.8420	3.3174	2.6179	2.6179	3.3174	1.0853	1.0853	3.2417	3.8289	2.1984	2.1984	3.8289	3.2417
C6	2.4671	1.4594	1.5555	2.8420	2.8420		2.3785	2.3785	2.1984	2.1984	3.8289	3.2417	3.2417	3.8289	1.0853	1.0853	3.3174	2.6179	2.6179	3.3174
C7	2.4671	1.4594	2.8420	2.8420	1.5555	2.3785		2.3785	3.8289	3.2417	3.2417	3.8289	2.1984	2.1984	2.6179	3.3174	1.0853	1.0853	3.3174	2.6179
C8	2.4671	1.4594	2.8420	1.5555	2.8420	2.3785	2.3785		3.2417	3.8289	2.1984	2.1984	3.8289	3.2417	3.3174	2.6179	2.6179	3.3174	1.0853	1.0853
H9	2.0764	3.2076	1.0853	2.6179	3.3174	2.1984	3.8289	3.2417		1.7454	3.5924	2.3862	3.5924	4.1317	2.9272	2.3499	4.7532	4.2928	3.3491	4.2928
H10	2.0764	3.2076	1.0853	3.3174	2.6179	2.1984	3.2417	3.8289	1.7454		4.1317	3.5924	2.3862	3.5924	2.3499	2.9272	4.2928	3.3491	4.2928	4.7532
H11	2.0764	3.2076	3.3174	1.0853	2.6179	3.8289	3.2417	2.1984	3.5924	4.1317		1.7454	3.5924	2.3862	4.7532	4.2928	3.3491	4.2928	2.9272	2.3499
H12	2.0764	3.2076	2.6179	1.0853	3.3174	3.2417	3.8289	2.1984	2.3862	3.5924	1.7454		4.1317	3.5924	4.2928	3.3491	4.2928	4.7532	2.3499	2.9272
H13	2.0764	3.2076	2.6179	3.3174	1.0853	3.2417	2.1984	3.8289	3.5924	2.3862	3.5924	4.1317		1.7454	3.3491	4.2928	2.9272	2.3499	4.7532	4.2928
H14	2.0764	3.2076	3.3174	2.6179	1.0853	3.8289	2.1984	3.2417	4.1317	3.5924	2.3862	3.5924	1.7454		4.2928	4.7532	2.3499	2.9272	4.2928	3.3491
H15	3.2076	2.0764	2.1984	3.8289	3.2417	1.0853	2.6179	3.3174	2.9272	2.3499	4.7532	4.2928	3.3491	4.2928		1.7454	3.5924	2.3862	3.5924	4.1317
H16	3.2076	2.0764	2.1984	3.2417	3.8289	1.0853	3.3174	2.6179	2.3499	2.9272	4.2928	3.3491	4.2928	4.7532	1.7454		4.1317	3.5924	2.3862	3.5924
H17	3.2076	2.0764	3.8289	3.2417	2.1984	3.3174	1.0853	2.6179	4.7532	4.2928	3.3491	4.2928	2.9272	2.3499	3.5924	4.1317		1.7454	3.5924	2.3862
H18	3.2076	2.0764	3.2417	3.8289	2.1984	2.6179	1.0853	3.3174	4.2928	3.3491	4.2928	4.7532	2.3499	2.9272	2.3862	3.5924	1.7454		4.1317	3.5924
H19	3.2076	2.0764	3.2417	2.1984	3.8289	2.6179	3.3174	1.0853	3.3491	4.2928	2.9272	2.3499	4.7532	4.2928	3.5924	2.3862	3.5924	4.1317		1.7454
H20	3.2076	2.0764	3.8289	2.1984	3.2417	3.3174	2.6179	1.0853	4.2928	4.7532	2.3499	2.9272	4.2928	3.3491	4.1317	3.5924	2.3862	3.5924	1.7454

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.791	N1	C3	H9	108.468
N1	C3	H10	108.468	N1	C4	C8	109.791
N1	C4	H11	108.468	N1	C4	H12	108.468
N1	C5	C7	109.791	N1	C5	H13	108.468
N1	C5	H14	108.468	N2	C6	C3	109.791
N2	C6	H15	108.468	N2	C6	H16	108.468
N2	C7	C5	109.791	N2	C7	H17	108.468
N2	C7	H18	108.468	N2	C8	C4	109.791
N2	C8	H19	108.468	N2	C8	H20	108.468
C3	N1	C4	109.150	C3	N1	C5	109.150
C3	C6	H15	111.471	C3	C6	H16	111.471
C4	N1	C5	109.150	C4	C8	H19	111.471
C4	C8	H20	111.471	C5	C6	H15	101.731
C5	C6	H16	151.201	C6	N2	C7	109.150
C6	N2	C8	109.150	C6	C3	H9	111.471
C6	C3	H10	111.471	C7	N2	C8	109.150
C7	C5	H13	111.471	C7	C5	H14	111.471
C8	C4	H11	111.471	C8	C4	H12	111.471
H9	C3	H10	107.055	H11	C4	H12	107.055
H13	C5	H14	107.055	H15	C6	H16	107.055
H17	C7	H18	107.055	H19	C8	H20	107.055

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.564
2	N	-0.564
3	C	-0.059
4	C	-0.059
5	C	-0.059
6	C	-0.059
7	C	-0.059
8	C	-0.059
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123
17	H	0.123
18	H	0.123
19	H	0.123
20	H	0.123

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	-46.666	0.000	0.000
y	0.000	-46.666	0.000
z	0.000	0.000	-58.590

Traceless
	x	y	z
x	5.962	0.000	0.000
y	0.000	5.962	0.000
z	0.000	0.000	-11.925

Polar
3z²-r²	-23.849
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	10.332	0.000	0.000
y	0.000	10.332	0.000
z	0.000	0.000	8.884

<r²> (average value of r²) Å²

<r²>	212.129
(<r²>)^1/2	14.565

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-343.069644
Energy at 298.15K	-343.087293
HF Energy	-343.069644
Nuclear repulsion energy	427.301448

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	3223	2909	0.00
2	A₁	3217	2904	0.00
3	A₁	1656	1495	0.00
4	A₁	1510	1363	0.00
5	A₁	1377	1243	0.00
6	A₁	1123	1014	0.00
7	A₁	1058	955	0.00
8	A₁	877	791	0.00
9	A₁	655	591	0.00
10	A₁	75	68	0.00
11	A₂	3247	2930	0.00
12	A₂	3198	2887	141.98
13	A₂	1641	1481	3.42
14	A₂	1524	1376	8.92
15	A₂	1293	1167	0.00
16	A₂	1076	971	34.61
17	A₂	873	788	0.00
18	A₂	848	765	78.17
19	E	3258	2941	127.99
19	E	3258	2941	127.99
20	E	3230	2915	0.00
20	E	3230	2915	0.00
21	E	3204	2892	122.35
21	E	3204	2892	122.35
22	E	3191	2880	0.00
22	E	3191	2880	0.00
23	E	1637	1477	4.16
23	E	1637	1477	4.16
24	E	1622	1464	0.00
24	E	1622	1464	0.00
25	E	1485	1340	15.49
25	E	1485	1340	15.49
26	E	1484	1339	0.00
26	E	1484	1339	0.00
27	E	1457	1315	2.04
27	E	1457	1315	2.04
28	E	1444	1303	0.00
28	E	1444	1303	0.00
29	E	1331	1201	0.00
29	E	1331	1201	0.00
30	E	1197	1081	51.85
30	E	1197	1081	51.85
31	E	1140	1029	0.00
31	E	1140	1029	0.00
32	E	971	877	6.88
32	E	971	877	6.88
33	E	900	813	4.95
33	E	900	813	4.95
34	E	642	580	0.00
34	E	642	580	0.00
35	E	462	417	0.05
35	E	462	417	0.05
36	E	360	325	0.00
36	E	360	325	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43250.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 39037.9 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/6-31G**

A	B	C
0.08976	0.08452	0.08452

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	1.272
N2	0.000	0.000	-1.272
C3	0.000	1.373	0.778
C4	1.189	-0.687	0.778
C5	-1.189	-0.686	0.778
C6	-0.000	1.373	-0.778
C7	-1.189	-0.687	-0.778
C8	1.189	-0.686	-0.778
H9	0.874	1.881	1.174
H10	-0.872	1.882	1.175
H11	1.192	-1.697	1.174
H12	2.066	-0.186	1.175
H13	-2.066	-0.184	1.174
H14	-1.194	-1.696	1.175
H15	-0.874	1.881	-1.174
H16	0.872	1.882	-1.175
H17	-1.192	-1.697	-1.174
H18	-2.066	-0.186	-1.175
H19	2.066	-0.184	-1.174
H20	1.194	-1.696	-1.175

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		2.5438	1.4594	1.4594	1.4594	2.4671	2.4671	2.4671	2.0764	2.0764	2.0764	2.0764	2.0764	2.0764	3.2073	3.2080	3.2073	3.2080	3.2073	3.2080
N2	2.5438		2.4671	2.4671	2.4671	1.4594	1.4594	1.4594	3.2073	3.2080	3.2073	3.2080	3.2073	3.2080	2.0764	2.0764	2.0764	2.0764	2.0764	2.0764
C3	1.4594	2.4671		2.3785	2.3785	1.5554	2.8423	2.8416	1.0853	1.0853	3.3174	2.6182	2.6177	3.3174	2.1984	2.1983	3.8290	3.2427	3.2407	3.8287
C4	1.4594	2.4671	2.3785		2.3785	2.8423	2.8416	1.5554	2.6177	3.3174	1.0853	1.0853	3.3174	2.6182	3.8290	3.2427	3.2407	3.8287	2.1984	2.1983
C5	1.4594	2.4671	2.3785	2.3785		2.8416	1.5554	2.8423	3.3174	2.6182	2.6177	3.3174	1.0853	1.0853	3.2407	3.8287	2.1984	2.1983	3.8290	3.2427
C6	2.4671	1.4594	1.5554	2.8423	2.8416		2.3785	2.3785	2.1984	2.1983	3.8290	3.2427	3.2407	3.8287	1.0853	1.0853	3.3174	2.6182	2.6177	3.3174
C7	2.4671	1.4594	2.8423	2.8416	1.5554	2.3785		2.3785	3.8290	3.2427	3.2407	3.8287	2.1984	2.1983	2.6177	3.3174	1.0853	1.0853	3.3174	2.6182
C8	2.4671	1.4594	2.8416	1.5554	2.8423	2.3785	2.3785		3.2407	3.8287	2.1984	2.1983	3.8290	3.2427	3.3174	2.6182	2.6177	3.3174	1.0853	1.0853
H9	2.0764	3.2073	1.0853	2.6177	3.3174	2.1984	3.8290	3.2407		1.7454	3.5925	2.3863	3.5925	4.1317	2.9275	2.3498	4.7529	4.2936	3.3472	4.2919
H10	2.0764	3.2080	1.0853	3.3174	2.6182	2.1983	3.2427	3.8287	1.7454		4.1318	3.5926	2.3863	3.5926	2.3498	2.9267	4.2936	3.3508	4.2919	4.7535
H11	2.0764	3.2073	3.3174	1.0853	2.6177	3.8290	3.2407	2.1984	3.5925	4.1318		1.7454	3.5925	2.3863	4.7529	4.2936	3.3472	4.2919	2.9275	2.3498
H12	2.0764	3.2080	2.6182	1.0853	3.3174	3.2427	3.8287	2.1983	2.3863	3.5926	1.7454		4.1317	3.5926	4.2936	3.3508	4.2919	4.7535	2.3498	2.9267
H13	2.0764	3.2073	2.6177	3.3174	1.0853	3.2407	2.1984	3.8290	3.5925	2.3863	3.5925	4.1317		1.7454	3.3472	4.2919	2.9275	2.3498	4.7529	4.2936
H14	2.0764	3.2080	3.3174	2.6182	1.0853	3.8287	2.1983	3.2427	4.1317	3.5926	2.3863	3.5926	1.7454		4.2919	4.7535	2.3498	2.9267	4.2936	3.3508
H15	3.2073	2.0764	2.1984	3.8290	3.2407	1.0853	2.6177	3.3174	2.9275	2.3498	4.7529	4.2936	3.3472	4.2919		1.7454	3.5925	2.3863	3.5925	4.1317
H16	3.2080	2.0764	2.1983	3.2427	3.8287	1.0853	3.3174	2.6182	2.3498	2.9267	4.2936	3.3508	4.2919	4.7535	1.7454		4.1318	3.5926	2.3863	3.5926
H17	3.2073	2.0764	3.8290	3.2407	2.1984	3.3174	1.0853	2.6177	4.7529	4.2936	3.3472	4.2919	2.9275	2.3498	3.5925	4.1318		1.7454	3.5925	2.3863
H18	3.2080	2.0764	3.2427	3.8287	2.1983	2.6182	1.0853	3.3174	4.2936	3.3508	4.2919	4.7535	2.3498	2.9267	2.3863	3.5926	1.7454		4.1317	3.5926
H19	3.2073	2.0764	3.2407	2.1984	3.8290	2.6177	3.3174	1.0853	3.3472	4.2919	2.9275	2.3498	4.7529	4.2936	3.5925	2.3863	3.5925	4.1317		1.7454
H20	3.2080	2.0764	3.8287	2.1983	3.2427	3.3174	2.6182	1.0853	4.2919	4.7535	2.3498	2.9267	4.2936	3.3508	4.1317	3.5926	2.3863	3.5926	1.7454

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.791	N1	C3	H9	108.472
N1	C3	H10	108.473	N1	C4	C8	109.791
N1	C4	H11	108.472	N1	C4	H12	108.473
N1	C5	C7	109.791	N1	C5	H13	108.472
N1	C5	H14	108.473	N2	C6	C3	109.791
N2	C6	H15	108.472	N2	C6	H16	108.473
N2	C7	C5	109.791	N2	C7	H17	108.472
N2	C7	H18	108.473	N2	C8	C4	109.791
N2	C8	H19	108.472	N2	C8	H20	108.473
C3	N1	C4	109.149	C3	N1	C5	109.149
C3	C6	H15	111.470	C3	C6	H16	111.464
C4	N1	C5	109.149	C4	C8	H19	111.470
C4	C8	H20	111.463	C5	C6	H15	101.692
C5	C6	H16	151.241	C6	N2	C7	109.149
C6	N2	C8	109.149	C6	C3	H9	111.470
C6	C3	H10	111.464	C7	N2	C8	109.149
C7	C5	H13	111.470	C7	C5	H14	111.463
C8	C4	H11	111.470	C8	C4	H12	111.464
H9	C3	H10	107.054	H11	C4	H12	107.054
H13	C5	H14	107.054	H15	C6	H16	107.054
H17	C7	H18	107.054	H19	C8	H20	107.054

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.564
2	N	-0.564
3	C	-0.059
4	C	-0.059
5	C	-0.059
6	C	-0.059
7	C	-0.059
8	C	-0.059
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123
17	H	0.123
18	H	0.123
19	H	0.123
20	H	0.123

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	-46.665	0.000	0.000
y	0.000	-46.665	0.000
z	0.000	0.000	-58.592

Traceless
	x	y	z
x	5.963	0.000	0.000
y	0.000	5.963	0.000
z	0.000	0.000	-11.927

Polar
3z²-r²	-23.854
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	10.332	0.000	0.000
y	0.000	10.332	0.000
z	0.000	0.000	8.884

<r²> (average value of r²) Å²

<r²>	212.128
(<r²>)^1/2	14.565

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)