CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-343.188292
Energy at 298.15K	-343.205926
HF Energy	-343.188292
Nuclear repulsion energy	428.211747

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	2900	0.00
2	A₁	3190	2898	0.00
3	A₁	1649	1498	0.00
4	A₁	1498	1361	0.00
5	A₁	1372	1246	0.00
6	A₁	1118	1016	0.00
7	A₁	1051	955	0.00
8	A₁	874	794	0.00
9	A₁	653	593	0.00
10	A₁	64	58	0.00
11	A₂	3216	2922	0.00
12	A₂	3172	2882	125.37
13	A₂	1634	1484	5.74
14	A₂	1517	1378	7.01
15	A₂	1288	1170	0.00
16	A₂	1076	978	33.90
17	A₂	870	791	0.00
18	A₂	845	767	68.97
19	E	3228	2932	136.93
19	E	3228	2932	136.93
20	E	3197	2904	0.00
20	E	3197	2904	0.00
21	E	3179	2888	133.12
21	E	3179	2888	133.12
22	E	3165	2875	0.00
22	E	3165	2875	0.00
23	E	1630	1480	4.89
23	E	1630	1480	4.89
24	E	1616	1468	0.00
24	E	1616	1468	0.00
25	E	1476	1341	18.90
25	E	1476	1341	18.90
26	E	1476	1341	0.00
26	E	1476	1341	0.00
27	E	1448	1315	1.19
27	E	1448	1315	1.19
28	E	1438	1306	0.00
28	E	1438	1306	0.00
29	E	1326	1205	0.00
29	E	1326	1205	0.00
30	E	1188	1079	54.37
30	E	1188	1079	54.37
31	E	1135	1031	0.00
31	E	1135	1031	0.00
32	E	964	876	6.82
32	E	964	876	6.82
33	E	898	816	5.19
33	E	898	816	5.19
34	E	639	581	0.00
34	E	639	581	0.00
35	E	460	418	0.08
35	E	460	418	0.08
36	E	356	324	0.00
36	E	356	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42957.0 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 39022.2 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/cc-pVQZ

A	B	C
0.09012	0.08488	0.08488

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.269
N2	0.000	0.000	-1.269
C3	-0.000	1.370	0.777
C4	1.187	-0.685	0.777
C5	-1.187	-0.685	0.777
C6	0.000	1.370	-0.777
C7	-1.187	-0.685	-0.777
C8	1.187	-0.685	-0.777
H9	0.871	1.879	1.171
H10	-0.871	1.879	1.170
H11	1.192	-1.693	1.171
H12	2.062	-0.185	1.170
H13	-2.062	-0.185	1.171
H14	-1.191	-1.694	1.170
H15	-0.871	1.879	-1.171
H16	0.871	1.879	-1.170
H17	-1.192	-1.693	-1.171
H18	-2.062	-0.185	-1.170
H19	2.062	-0.185	-1.171
H20	1.191	-1.694	-1.170

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		2.5373	1.4560	1.4560	1.4560	2.4619	2.4619	2.4619	2.0730	2.0730	2.0730	2.0730	2.0730	2.0730	3.1996	3.1994	3.1996	3.1994	3.1996	3.1994
N2	2.5373		2.4619	2.4619	2.4619	1.4560	1.4560	1.4560	3.1996	3.1994	3.1996	3.1994	3.1996	3.1994	2.0730	2.0730	2.0730	2.0730	2.0730	2.0730
C3	1.4560	2.4619		2.3735	2.3735	1.5532	2.8365	2.8366	1.0825	1.0825	3.3109	2.6129	2.6132	3.3109	2.1927	2.1926	3.8208	3.2346	3.2350	3.8207
C4	1.4560	2.4619	2.3735		2.3735	2.8365	2.8366	1.5532	2.6132	3.3109	1.0825	1.0825	3.3109	2.6129	3.8208	3.2346	3.2350	3.8207	2.1927	2.1926
C5	1.4560	2.4619	2.3735	2.3735		2.8366	1.5532	2.8365	3.3109	2.6129	2.6132	3.3109	1.0825	1.0825	3.2350	3.8207	2.1927	2.1926	3.8208	3.2346
C6	2.4619	1.4560	1.5532	2.8365	2.8366		2.3735	2.3735	2.1927	2.1926	3.8208	3.2346	3.2350	3.8207	1.0825	1.0825	3.3109	2.6129	2.6132	3.3109
C7	2.4619	1.4560	2.8365	2.8366	1.5532	2.3735		2.3735	3.8208	3.2346	3.2350	3.8207	2.1927	2.1926	2.6132	3.3109	1.0825	1.0825	3.3109	2.6129
C8	2.4619	1.4560	2.8366	1.5532	2.8365	2.3735	2.3735		3.2350	3.8207	2.1927	2.1926	3.8208	3.2346	3.3109	2.6129	2.6132	3.3109	1.0825	1.0825
H9	2.0730	3.1996	1.0825	2.6132	3.3109	2.1927	3.8208	3.2350		1.7418	3.5866	2.3830	3.5866	4.1248	2.9178	2.3409	4.7429	4.2827	3.3408	4.2830
H10	2.0730	3.1994	1.0825	3.3109	2.6129	2.1926	3.2346	3.8207	1.7418		4.1248	3.5865	2.3830	3.5865	2.3409	2.9178	4.2827	3.3400	4.2830	4.7426
H11	2.0730	3.1996	3.3109	1.0825	2.6132	3.8208	3.2350	2.1927	3.5866	4.1248		1.7418	3.5866	2.3830	4.7429	4.2827	3.3408	4.2830	2.9178	2.3409
H12	2.0730	3.1994	2.6129	1.0825	3.3109	3.2346	3.8207	2.1926	2.3830	3.5865	1.7418		4.1248	3.5865	4.2827	3.3400	4.2830	4.7426	2.3409	2.9178
H13	2.0730	3.1996	2.6132	3.3109	1.0825	3.2350	2.1927	3.8208	3.5866	2.3830	3.5866	4.1248		1.7418	3.3408	4.2830	2.9178	2.3409	4.7429	4.2827
H14	2.0730	3.1994	3.3109	2.6129	1.0825	3.8207	2.1926	3.2346	4.1248	3.5865	2.3830	3.5865	1.7418		4.2830	4.7426	2.3409	2.9178	4.2827	3.3400
H15	3.1996	2.0730	2.1927	3.8208	3.2350	1.0825	2.6132	3.3109	2.9178	2.3409	4.7429	4.2827	3.3408	4.2830		1.7418	3.5866	2.3830	3.5866	4.1248
H16	3.1994	2.0730	2.1926	3.2346	3.8207	1.0825	3.3109	2.6129	2.3409	2.9178	4.2827	3.3400	4.2830	4.7426	1.7418		4.1248	3.5865	2.3830	3.5865
H17	3.1996	2.0730	3.8208	3.2350	2.1927	3.3109	1.0825	2.6132	4.7429	4.2827	3.3408	4.2830	2.9178	2.3409	3.5866	4.1248		1.7418	3.5866	2.3830
H18	3.1994	2.0730	3.2346	3.8207	2.1926	2.6129	1.0825	3.3109	4.2827	3.3400	4.2830	4.7426	2.3409	2.9178	2.3830	3.5865	1.7418		4.1248	3.5865
H19	3.1996	2.0730	3.2350	2.1927	3.8208	2.6132	3.3109	1.0825	3.3408	4.2830	2.9178	2.3409	4.7429	4.2827	3.5866	2.3830	3.5866	4.1248		1.7418
H20	3.1994	2.0730	3.8207	2.1926	3.2346	3.3109	2.6129	1.0825	4.2830	4.7426	2.3409	2.9178	4.2827	3.3400	4.1248	3.5865	2.3830	3.5865	1.7418

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.752	N1	C3	H9	108.602
N1	C3	H10	108.597	N1	C4	C8	109.752
N1	C4	H11	108.602	N1	C4	H12	108.597
N1	C5	C7	109.752	N1	C5	H13	108.602
N1	C5	H14	108.597	N2	C6	C3	109.752
N2	C6	H15	108.602	N2	C6	H16	108.597
N2	C7	C5	109.752	N2	C7	H17	108.602
N2	C7	H18	108.597	N2	C8	C4	109.752
N2	C8	H19	108.602	N2	C8	H20	108.597
C3	N1	C4	109.189	C3	N1	C5	109.189
C3	C6	H15	111.337	C3	C6	H16	111.331
C4	N1	C5	109.189	C4	C8	H19	111.337
C4	C8	H20	111.331	C5	C6	H15	101.714
C5	C6	H16	151.157	C6	N2	C7	109.189
C6	N2	C8	109.189	C6	C3	H9	111.337
C6	C3	H10	111.331	C7	N2	C8	109.189
C7	C5	H13	111.337	C7	C5	H14	111.331
C8	C4	H11	111.337	C8	C4	H12	111.331
H9	C3	H10	107.121	H11	C4	H12	107.121
H13	C5	H14	107.121	H15	C6	H16	107.121
H17	C7	H18	107.121	H19	C8	H20	107.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	N	-0.287
2	N	-0.287
3	C	-0.097
4	C	-0.097
5	C	-0.097
6	C	-0.097
7	C	-0.097
8	C	-0.097
9	H	0.096
10	H	0.096
11	H	0.096
12	H	0.096
13	H	0.096
14	H	0.096
15	H	0.096
16	H	0.096
17	H	0.096
18	H	0.096
19	H	0.096
20	H	0.096

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	-47.018	0.000	0.000
y	0.000	-47.018	0.000
z	0.000	0.000	-58.293

Traceless
	x	y	z
x	5.637	0.000	0.000
y	0.000	5.637	0.000
z	0.000	0.000	-11.275

Polar
3z²-r²	-22.549
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	11.357	0.000	0.000
y	0.000	11.357	0.000
z	0.000	0.000	10.520

<r²> (average value of r²) Å²

<r²>	211.454
(<r²>)^1/2	14.541

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/cc-pVQZ

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/cc-pVQZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)