CCCBDB calculation results Page

using model chemistry: B3PW91/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CI	¹A_G

State

Conformation

minimum conformation

conformer description

state description

yes

¹A_G

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CI)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-335.048762
Energy at 298.15K	-335.056409
HF Energy	-335.048762
Nuclear repulsion energy	240.655692

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3504	3101	0.00
2	A_g	3502	3099	0.00
3	A_g	3309	2928	0.00
4	A_g	1635	1447	0.00
5	A_g	1627	1440	0.00
6	A_g	1522	1347	0.00
7	A_g	1469	1300	0.00
8	A_g	1185	1049	0.00
9	A_g	1108	980	0.00
10	A_g	937	830	0.00
11	A_g	563	498	0.00
12	A_g	499	442	0.00
13	A_g	421	373	0.00
14	A_g	165	146	0.00
15	A_g	147	130	0.00
16	A_u	3504	3101	3.43
17	A_u	3502	3099	1.77
18	A_u	3309	2929	2.98
19	A_u	1635	1447	13.96
20	A_u	1627	1440	6.07
21	A_u	1556	1377	43.12
22	A_u	1440	1274	58.04
23	A_u	1153	1020	40.45
24	A_u	1076	952	6.96
25	A_u	916	811	12.86
26	A_u	490	433	4.20
27	A_u	346	306	14.55
28	A_u	178	158	11.66
29	A_u	169	150	0.64
30	A_u	73	65	5.41

Unscaled Zero Point Vibrational Energy (zpe) 21282.6 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 18835.1 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/STO-3G

A	B	C
0.16380	0.10282	0.06603

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.770	-0.281	0.313
N2	-0.770	0.281	-0.313
O3	1.130	-1.469	-0.064
O4	-1.130	1.469	0.064
C5	1.785	0.866	-0.051
C6	-1.785	-0.866	0.051
H7	2.325	0.625	-0.982
H8	1.193	1.790	-0.156
H9	2.494	0.960	0.789
H10	-2.494	-0.960	-0.789
H11	-1.193	-1.790	0.156
H12	-2.325	-0.625	0.982

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.7551	1.2971	2.5953	1.5740	2.6344	2.2173	2.1650	2.1767	3.5115	2.4808	3.1858
N2	1.7551		2.5953	1.2971	2.6344	1.5740	3.1858	2.4808	3.5115	2.1767	2.1650	2.2173
O3	1.2971	2.5953		3.7089	2.4247	2.9793	2.5799	3.2605	2.9128	3.7312	2.3554	3.7078
O4	2.5953	1.2971	3.7089		2.9793	2.4247	3.7078	2.3554	3.7312	2.9128	3.2605	2.5799
C5	1.5740	2.6344	2.4247	2.9793		3.9692	1.1030	1.1026	1.1030	4.7105	3.9954	4.4929
C6	2.6344	1.5740	2.9793	2.4247	3.9692		4.4929	3.9954	4.7105	1.1030	1.1026	1.1030
H7	2.2173	3.1858	2.5799	3.7078	1.1030	4.4929		1.8224	1.8098	5.0772	4.4165	5.2010
H8	2.1650	2.4808	3.2605	2.3554	1.1026	3.9954	1.8224		1.8100	4.6426	4.3130	4.4165
H9	2.1767	3.5115	2.9128	3.7312	1.1030	4.7105	1.8098	1.8100		5.5729	4.6426	5.0772
H10	3.5115	2.1767	3.7312	2.9128	4.7105	1.1030	5.0772	4.6426	5.5729		1.8100	1.8098
H11	2.4808	2.1650	2.3554	3.2605	3.9954	1.1026	4.4165	4.3130	4.6426	1.8100		1.8224
H12	3.1858	2.2173	3.7078	2.5799	4.4929	1.1030	5.2010	4.4165	5.0772	1.8098	1.8224

picture of (E)-Azodioxymethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	115.680	N1	N2	C6	104.485
N1	C5	H7	110.607	N1	C5	H8	106.639
N1	C5	H9	107.491	N2	N1	O3	115.680
N2	N1	C5	104.485	N2	C6	H10	107.491
N2	C6	H11	106.639	N2	C6	H12	110.607
O3	N1	C5	114.902	O4	N2	C6	114.902
H7	C5	H8	111.428	H7	C5	H9	110.243
H8	C5	H9	110.298	H10	C6	H11	110.298
H10	C6	H12	110.243	H11	C6	H12	111.428

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.006
2	N	-0.006
3	O	-0.128
4	O	-0.128
5	C	-0.178
6	C	-0.178
7	H	0.100
8	H	0.111
9	H	0.100
10	H	0.100
11	H	0.111
12	H	0.100

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	-28.850	4.611	0.125
y	4.611	-35.098	-0.164
z	0.125	-0.164	-31.951

Traceless
	x	y	z
x	4.675	4.611	0.125
y	4.611	-4.698	-0.164
z	0.125	-0.164	0.023

Polar
3z²-r²	0.046
x²-y²	6.249
xy	4.611
xz	0.125
yz	-0.164

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.950	-0.864	0.400
y	-0.864	5.101	0.025
z	0.400	0.025	2.237

<r²> (average value of r²) Å²

<r²>	169.342
(<r²>)^1/2	13.013

	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 C2H6N2O2 ((E)-Azodioxymethane)

using model chemistry: B3PW91/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

All results from a given calculation for C₂H₆N₂O₂ ((E)-Azodioxymethane)