CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-343.331688
Energy at 298.15K	-343.348775
Nuclear repulsion energy	420.923154

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2953	0.00
2	A₁'	1533	1473	0.00
3	A₁'	1353	1300	0.00
4	A₁'	943	906	0.00
5	A₁'	799	768	0.00
6	A₁'	579	557	0.00
7	A₁"	3100	2980	0.00
8	A₁"	1297	1247	0.00
9	A₁"	1015	976	0.00
10	A₁"	109	105	0.00
11	A₂'	3123	3002	0.00
12	A₂'	1226	1178	0.00
13	A₂'	808	777	0.00
14	A₂"	3057	2939	108.10
15	A₂"	1524	1464	10.48
16	A₂"	1394	1340	0.60
17	A₂"	992	953	19.18
18	A₂"	707	679	67.46
19	E'	3131	3010	62.92
19	E'	3131	3010	62.92
20	E'	3065	2946	84.91
20	E'	3065	2946	84.92
21	E'	1526	1466	17.82
21	E'	1526	1466	17.82
22	E'	1370	1316	4.99
22	E'	1370	1316	4.99
23	E'	1338	1286	5.03
23	E'	1338	1286	5.03
24	E'	1072	1030	25.80
24	E'	1072	1030	25.80
25	E'	891	856	2.60
25	E'	891	856	2.60
26	E'	833	801	7.85
26	E'	833	801	7.85
27	E'	414	398	0.08
27	E'	414	398	0.08
28	E"	3104	2983	0.00
28	E"	3104	2983	0.00
29	E"	3056	2937	0.00
29	E"	3056	2937	0.00
30	E"	1514	1455	0.00
30	E"	1514	1455	0.00
31	E"	1363	1310	0.00
31	E"	1363	1310	0.00
32	E"	1356	1303	0.00
32	E"	1356	1303	0.00
33	E"	1206	1159	0.00
33	E"	1206	1159	0.00
34	E"	1033	993	0.00
34	E"	1033	993	0.00
35	E"	579	556	0.00
35	E"	579	556	0.00
36	E"	330	317	0.00
36	E"	330	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40491.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 38920.1 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 B3PW91/3-21G

A	B	C
0.08670	0.08213	0.08213

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

Geometric Data calculated at B3PW91/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.294
N2	0.000	0.000	-1.294
C3	0.000	1.400	0.783
C4	1.213	-0.700	0.783
C5	-1.213	-0.700	0.783
C6	0.000	1.400	-0.783
C7	-1.213	-0.700	-0.783
C8	1.213	-0.700	-0.783
H9	0.890	1.900	1.184
H10	-0.890	1.900	1.184
H11	1.200	-1.721	1.184
H12	2.090	-0.179	1.184
H13	-2.090	-0.179	1.184
H14	-1.200	-1.721	1.184
H15	-0.890	1.900	-1.184
H16	0.890	1.900	-1.184
H17	-1.200	-1.721	-1.184
H18	-2.090	-0.179	-1.184
H19	2.090	-0.179	-1.184
H20	1.200	-1.721	-1.184

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		2.5876	1.4905	1.4905	1.4905	2.5052	2.5052	2.5052	2.1006	2.1006	2.1006	2.1006	2.1006	2.1006	3.2467	3.2467	3.2467	3.2467	3.2467	3.2467
N2	2.5876		2.5052	2.5052	2.5052	1.4905	1.4905	1.4905	3.2467	3.2467	3.2467	3.2467	3.2467	3.2467	2.1006	2.1006	2.1006	2.1006	2.1006	2.1006
C3	1.4905	2.5052		2.4256	2.4256	1.5668	2.8877	2.8877	1.0964	1.0964	3.3678	2.6502	2.6502	3.3678	2.2165	2.2165	3.8798	3.2764	3.2764	3.8798
C4	1.4905	2.5052	2.4256		2.4256	2.8877	2.8877	1.5668	2.6502	3.3678	1.0964	1.0964	3.3678	2.6502	3.8798	3.2764	3.2764	3.8798	2.2165	2.2165
C5	1.4905	2.5052	2.4256	2.4256		2.8877	1.5668	2.8877	3.3678	2.6502	2.6502	3.3678	1.0964	1.0964	3.2764	3.8798	2.2165	2.2165	3.8798	3.2764
C6	2.5052	1.4905	1.5668	2.8877	2.8877		2.4256	2.4256	2.2165	2.2165	3.8798	3.2764	3.2764	3.8798	1.0964	1.0964	3.3678	2.6502	2.6502	3.3678
C7	2.5052	1.4905	2.8877	2.8877	1.5668	2.4256		2.4256	3.8798	3.2764	3.2764	3.8798	2.2165	2.2165	2.6502	3.3678	1.0964	1.0964	3.3678	2.6502
C8	2.5052	1.4905	2.8877	1.5668	2.8877	2.4256	2.4256		3.2764	3.8798	2.2165	2.2165	3.8798	3.2764	3.3678	2.6502	2.6502	3.3678	1.0964	1.0964
H9	2.1006	3.2467	1.0964	2.6502	3.3678	2.2165	3.8798	3.2764		1.7801	3.6335	2.4001	3.6335	4.1803	2.9628	2.3684	4.8045	4.3372	3.3719	4.3372
H10	2.1006	3.2467	1.0964	3.3678	2.6502	2.2165	3.2764	3.8798	1.7801		4.1803	3.6335	2.4001	3.6335	2.3684	2.9628	4.3372	3.3719	4.3372	4.8045
H11	2.1006	3.2467	3.3678	1.0964	2.6502	3.8798	3.2764	2.2165	3.6335	4.1803		1.7801	3.6335	2.4001	4.8045	4.3372	3.3719	4.3372	2.9628	2.3684
H12	2.1006	3.2467	2.6502	1.0964	3.3678	3.2764	3.8798	2.2165	2.4001	3.6335	1.7801		4.1803	3.6335	4.3372	3.3719	4.3372	4.8045	2.3684	2.9628
H13	2.1006	3.2467	2.6502	3.3678	1.0964	3.2764	2.2165	3.8798	3.6335	2.4001	3.6335	4.1803		1.7801	3.3719	4.3372	2.9628	2.3684	4.8045	4.3372
H14	2.1006	3.2467	3.3678	2.6502	1.0964	3.8798	2.2165	3.2764	4.1803	3.6335	2.4001	3.6335	1.7801		4.3372	4.8045	2.3684	2.9628	4.3372	3.3719
H15	3.2467	2.1006	2.2165	3.8798	3.2764	1.0964	2.6502	3.3678	2.9628	2.3684	4.8045	4.3372	3.3719	4.3372		1.7801	3.6335	2.4001	3.6335	4.1803
H16	3.2467	2.1006	2.2165	3.2764	3.8798	1.0964	3.3678	2.6502	2.3684	2.9628	4.3372	3.3719	4.3372	4.8045	1.7801		4.1803	3.6335	2.4001	3.6335
H17	3.2467	2.1006	3.8798	3.2764	2.2165	3.3678	1.0964	2.6502	4.8045	4.3372	3.3719	4.3372	2.9628	2.3684	3.6335	4.1803		1.7801	3.6335	2.4001
H18	3.2467	2.1006	3.2764	3.8798	2.2165	2.6502	1.0964	3.3678	4.3372	3.3719	4.3372	4.8045	2.3684	2.9628	2.4001	3.6335	1.7801		4.1803	3.6335
H19	3.2467	2.1006	3.2764	2.2165	3.8798	2.6502	3.3678	1.0964	3.3719	4.3372	2.9628	2.3684	4.8045	4.3372	3.6335	2.4001	3.6335	4.1803		1.7801
H20	3.2467	2.1006	3.8798	2.2165	3.2764	3.3678	2.6502	1.0964	4.3372	4.8045	2.3684	2.9628	4.3372	3.3719	4.1803	3.6335	2.4001	3.6335	1.7801

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.024	N1	C3	H9	107.614
N1	C3	H10	107.614	N1	C4	C8	110.024
N1	C4	H11	107.614	N1	C4	H12	107.614
N1	C5	C7	110.024	N1	C5	H13	107.614
N1	C5	H14	107.614	N2	C6	C3	110.024
N2	C6	H15	107.614	N2	C6	H16	107.614
N2	C7	C5	110.024	N2	C7	H17	107.614
N2	C7	H18	107.614	N2	C8	C4	110.024
N2	C8	H19	107.614	N2	C8	H20	107.614
C3	N1	C4	108.913	C3	N1	C5	108.913
C3	C6	H15	111.441	C3	C6	H16	111.441
C4	N1	C5	108.913	C4	C8	H19	111.441
C4	C8	H20	111.441	C5	C6	H15	100.869
C5	C6	H16	150.518	C6	N2	C7	108.913
C6	N2	C8	108.913	C6	C3	H9	111.441
C6	C3	H10	111.441	C7	N2	C8	108.913
C7	C5	H13	111.441	C7	C5	H14	111.441
C8	C4	H11	111.441	C8	C4	H12	111.441
H9	C3	H10	108.554	H11	C4	H12	108.554
H13	C5	H14	108.554	H15	C6	H16	108.554
H17	C7	H18	108.554	H19	C8	H20	108.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.448
2	N	-0.448
3	C	-0.295
4	C	-0.295
5	C	-0.295
6	C	-0.295
7	C	-0.295
8	C	-0.295
9	H	0.222
10	H	0.222
11	H	0.222
12	H	0.222
13	H	0.222
14	H	0.222
15	H	0.222
16	H	0.222
17	H	0.222
18	H	0.222
19	H	0.222
20	H	0.222

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	-45.971	0.000	0.000
y	0.000	-45.971	0.000
z	0.000	0.000	-58.239

Traceless
	x	y	z
x	6.134	0.000	0.000
y	0.000	6.134	0.000
z	0.000	0.000	-12.268

Polar
3z²-r²	-24.536
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	10.424	0.000	0.000
y	0.000	10.424	0.000
z	0.000	0.000	8.761

<r²> (average value of r²) Å²

<r²>	217.036
(<r²>)^1/2	14.732

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3PW91/3-21G

States and conformations

	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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)