CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-344.843503
Energy at 298.15K	-344.860704
HF Energy	-344.843503
Nuclear repulsion energy	422.875080

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	2985	0.00
2	A₁	3086	2952	0.00
3	A₁	1534	1468	0.00
4	A₁	1364	1305	0.00
5	A₁	1287	1231	0.00
6	A₁	1041	996	0.00
7	A₁	973	931	0.00
8	A₁	821	785	0.00
9	A₁	613	586	0.00
10	A₁	100	95	0.00
11	A₂	3142	3005	0.00
12	A₂	3072	2938	114.35
13	A₂	1528	1462	10.27
14	A₂	1401	1340	0.24
15	A₂	1214	1161	0.00
16	A₂	1007	963	18.21
17	A₂	823	787	0.00
18	A₂	733	701	74.62
19	E	3150	3013	77.26
19	E	3150	3013	77.21
20	E	3124	2988	0.01
20	E	3124	2988	0.01
21	E	3079	2946	102.20
21	E	3079	2946	102.21
22	E	3071	2937	0.00
22	E	3071	2937	0.00
23	E	1525	1459	18.58
23	E	1525	1459	18.59
24	E	1517	1451	0.00
24	E	1517	1451	0.00
25	E	1376	1317	8.32
25	E	1376	1317	8.32
26	E	1370	1311	0.00
26	E	1370	1311	0.00
27	E	1354	1296	0.00
27	E	1354	1296	0.00
28	E	1345	1286	1.17
28	E	1345	1286	1.17
29	E	1230	1176	0.00
29	E	1230	1176	0.00
30	E	1096	1048	32.84
30	E	1096	1048	32.83
31	E	1052	1007	0.00
31	E	1052	1007	0.00
32	E	919	879	3.22
32	E	919	879	3.22
33	E	844	808	6.67
33	E	844	808	6.67
34	E	592	566	0.00
34	E	592	566	0.00
35	E	427	409	0.04
35	E	427	409	0.04
36	E	336	322	0.00
36	E	336	322	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40835.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 39063.4 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 HSEh1PBE/6-31G

A	B	C
0.08718	0.08308	0.08308

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.271
N2	0.000	0.000	-1.271
C3	-0.001	1.396	0.781
C4	1.210	-0.697	0.781
C5	-1.208	-0.699	0.781
C6	0.001	1.396	-0.781
C7	-1.210	-0.697	-0.781
C8	1.208	-0.699	-0.781
H9	0.881	1.900	1.190
H10	-0.888	1.896	1.186
H11	1.205	-1.713	1.190
H12	2.086	-0.179	1.186
H13	-2.086	-0.187	1.190
H14	-1.198	-1.717	1.186
H15	-0.881	1.900	-1.190
H16	0.888	1.896	-1.186
H17	-1.205	-1.713	-1.190
H18	-2.086	-0.179	-1.186
H19	2.086	-0.187	-1.190
H20	1.198	-1.717	-1.186

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		2.5427	1.4798	1.4798	1.4798	2.4820	2.4820	2.4820	2.0959	2.0954	2.0959	2.0954	2.0959	2.0954	3.2317	3.2286	3.2317	3.2286	3.2317	3.2286
N2	2.5427		2.4820	2.4820	2.4820	1.4798	1.4798	1.4798	3.2317	3.2286	3.2317	3.2286	3.2317	3.2286	2.0959	2.0954	2.0959	2.0954	2.0959	2.0954
C3	1.4798	2.4820		2.4181	2.4181	1.5615	2.8772	2.8796	1.0955	1.0955	3.3599	2.6464	2.6492	3.3596	2.2161	2.2159	3.8727	3.2706	3.2782	3.8729
C4	1.4798	2.4820	2.4181		2.4181	2.8772	2.8796	1.5615	2.6492	3.3596	1.0955	1.0955	3.3599	2.6464	3.8727	3.2706	3.2782	3.8729	2.2161	2.2159
C5	1.4798	2.4820	2.4181	2.4181		2.8796	1.5615	2.8772	3.3599	2.6464	2.6492	3.3596	1.0955	1.0955	3.2782	3.8729	2.2161	2.2159	3.8727	3.2706
C6	2.4820	1.4798	1.5615	2.8772	2.8796		2.4181	2.4181	2.2161	2.2159	3.8727	3.2706	3.2782	3.8729	1.0955	1.0955	3.3599	2.6464	2.6492	3.3596
C7	2.4820	1.4798	2.8772	2.8796	1.5615	2.4181		2.4181	3.8727	3.2706	3.2782	3.8729	2.2161	2.2159	2.6492	3.3596	1.0955	1.0955	3.3599	2.6464
C8	2.4820	1.4798	2.8796	1.5615	2.8772	2.4181	2.4181		3.2782	3.8729	2.2161	2.2159	3.8727	3.2706	3.3599	2.6464	2.6492	3.3596	1.0955	1.0955
H9	2.0959	3.2317	1.0955	2.6492	3.3599	2.2161	3.8727	3.2782		1.7688	3.6274	2.4031	3.6274	4.1719	2.9611	2.3763	4.8028	4.3328	3.3867	4.3392
H10	2.0954	3.2286	1.0955	3.3596	2.6464	2.2159	3.2706	3.8729	1.7688		4.1719	3.6263	2.4031	3.6263	2.3763	2.9635	4.3328	3.3724	4.3392	4.7995
H11	2.0959	3.2317	3.3599	1.0955	2.6492	3.8727	3.2782	2.2161	3.6274	4.1719		1.7688	3.6274	2.4031	4.8028	4.3328	3.3867	4.3392	2.9611	2.3763
H12	2.0954	3.2286	2.6464	1.0955	3.3596	3.2706	3.8729	2.2159	2.4031	3.6263	1.7688		4.1719	3.6263	4.3328	3.3724	4.3392	4.7995	2.3763	2.9635
H13	2.0959	3.2317	2.6492	3.3599	1.0955	3.2782	2.2161	3.8727	3.6274	2.4031	3.6274	4.1719		1.7688	3.3867	4.3392	2.9611	2.3763	4.8028	4.3328
H14	2.0954	3.2286	3.3596	2.6464	1.0955	3.8729	2.2159	3.2706	4.1719	3.6263	2.4031	3.6263	1.7688		4.3392	4.7995	2.3763	2.9635	4.3328	3.3724
H15	3.2317	2.0959	2.2161	3.8727	3.2782	1.0955	2.6492	3.3599	2.9611	2.3763	4.8028	4.3328	3.3867	4.3392		1.7688	3.6274	2.4031	3.6274	4.1719
H16	3.2286	2.0954	2.2159	3.2706	3.8729	1.0955	3.3596	2.6464	2.3763	2.9635	4.3328	3.3724	4.3392	4.7995	1.7688		4.1719	3.6263	2.4031	3.6263
H17	3.2317	2.0959	3.8727	3.2782	2.2161	3.3599	1.0955	2.6492	4.8028	4.3328	3.3867	4.3392	2.9611	2.3763	3.6274	4.1719		1.7688	3.6274	2.4031
H18	3.2286	2.0954	3.2706	3.8729	2.2159	2.6464	1.0955	3.3596	4.3328	3.3724	4.3392	4.7995	2.3763	2.9635	2.4031	3.6263	1.7688		4.1719	3.6263
H19	3.2317	2.0959	3.2782	2.2161	3.8727	2.6492	3.3599	1.0955	3.3867	4.3392	2.9611	2.3763	4.8028	4.3328	3.6274	2.4031	3.6274	4.1719		1.7688
H20	3.2286	2.0954	3.8729	2.2159	3.2706	3.3596	2.6464	1.0955	4.3392	4.7995	2.3763	2.9635	4.3328	3.3724	4.1719	3.6263	2.4031	3.6263	1.7688

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.362	N1	C3	H9	108.020
N1	C3	H10	107.980	N1	C4	C8	109.362
N1	C4	H11	108.020	N1	C4	H12	107.980
N1	C5	C7	109.362	N1	C5	H13	108.020
N1	C5	H14	107.980	N2	C6	C3	109.362
N2	C6	H15	108.020	N2	C6	H16	107.980
N2	C7	C5	109.362	N2	C7	H17	108.020
N2	C7	H18	107.980	N2	C8	C4	109.362
N2	C8	H19	108.020	N2	C8	H20	107.980
C3	N1	C4	109.580	C3	N1	C5	109.580
C3	C6	H15	111.836	C3	C6	H16	111.825
C4	N1	C5	109.580	C4	C8	H19	111.836
C4	C8	H20	111.825	C5	C6	H15	101.465
C5	C6	H16	150.788	C6	N2	C7	109.580
C6	N2	C8	109.580	C6	C3	H9	111.836
C6	C3	H10	111.825	C7	N2	C8	109.580
C7	C5	H13	111.836	C7	C5	H14	111.825
C8	C4	H11	111.836	C8	C4	H12	111.825
H9	C3	H10	107.667	H11	C4	H12	107.667
H13	C5	H14	107.667	H15	C6	H16	107.667
H17	C7	H18	107.667	H19	C8	H20	107.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.423
2	N	-0.423
3	C	-0.203
4	C	-0.203
5	C	-0.203
6	C	-0.203
7	C	-0.203
8	C	-0.203
9	H	0.172
10	H	0.172
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.172
16	H	0.172
17	H	0.172
18	H	0.172
19	H	0.172
20	H	0.172

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	-46.069	0.000	0.000
y	0.000	-46.069	0.000
z	0.000	0.000	-58.934

Traceless
	x	y	z
x	6.433	0.000	0.000
y	0.000	6.433	0.000
z	0.000	0.000	-12.866

Polar
3z²-r²	-25.731
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	10.839	0.000	0.000
y	0.000	10.840	0.000
z	0.000	0.000	9.166

<r²> (average value of r²) Å²

<r²>	215.747
(<r²>)^1/2	14.688

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)