CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/STO-3G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CI)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-335.091534
Energy at 298.15K	-335.099063
HF Energy	-335.091534
Nuclear repulsion energy	240.357685

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3533	3106	0.00
2	A_g	3528	3101	0.00
3	A_g	3335	2931	0.00
4	A_g	1645	1446	0.00
5	A_g	1638	1440	0.00
6	A_g	1554	1366	0.00
7	A_g	1485	1305	0.00
8	A_g	1193	1049	0.00
9	A_g	1113	978	0.00
10	A_g	946	832	0.00
11	A_g	558	491	0.00
12	A_g	495	435	0.00
13	A_g	404	355	0.00
14	A_g	161	141	0.00
15	A_g	90	79	0.00
16	A_u	3533	3105	3.44
17	A_u	3528	3101	1.56
18	A_u	3336	2932	4.03
19	A_u	1647	1447	13.01
20	A_u	1639	1440	6.10
21	A_u	1584	1392	55.01
22	A_u	1461	1284	50.69
23	A_u	1165	1024	43.43
24	A_u	1077	947	8.86
25	A_u	931	818	14.92
26	A_u	499	439	4.59
27	A_u	346	304	17.22
28	A_u	175	153	9.82
29	A_u	162	142	2.12
30	A_u	69	61	5.20

Unscaled Zero Point Vibrational Energy (zpe) 21415.1 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 18821.8 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 mPW1PW91/STO-3G

A	B	C
0.16594	0.10087	0.06568

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.711	-0.271	0.293
N2	-0.711	0.271	-0.293
O3	1.055	-1.481	-0.051
O4	-1.055	1.481	0.051
C5	1.741	0.866	-0.053
C6	-1.741	-0.866	0.053
H7	2.281	0.625	-0.985
H8	1.155	1.795	-0.153
H9	2.448	0.942	0.790
H10	-2.448	-0.942	-0.790
H11	-1.155	-1.795	0.153
H12	-2.281	-0.625	0.985

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.6300	1.3043	2.4992	1.5724	2.5341	2.2138	2.1601	2.1761	3.4057	2.4137	3.0912
N2	1.6300		2.4992	1.3043	2.5341	1.5724	3.0912	2.4137	3.4057	2.1761	2.1601	2.2138
O3	1.3043	2.4992		3.6383	2.4454	2.8644	2.6105	3.2801	2.9188	3.6201	2.2413	3.5961
O4	2.4992	1.3043	3.6383		2.8644	2.4454	3.5961	2.2413	3.6201	2.9188	3.2801	2.6105
C5	1.5724	2.5341	2.4454	2.8644		3.8900	1.1036	1.1034	1.1031	4.6211	3.9386	4.4132
C6	2.5341	1.5724	2.8644	2.4454	3.8900		4.4132	3.9386	4.6211	1.1031	1.1034	1.1036
H7	2.2138	3.0912	2.6105	3.5961	1.1036	4.4132		1.8247	1.8110	4.9854	4.3546	5.1240
H8	2.1601	2.4137	3.2801	2.2413	1.1034	3.9386	1.8247		1.8135	4.5695	4.2811	4.3546
H9	2.1761	3.4057	2.9188	3.6201	1.1031	4.6211	1.8110	1.8135		5.4783	4.5695	4.9854
H10	3.4057	2.1761	3.6201	2.9188	4.6211	1.1031	4.9854	4.5695	5.4783		1.8135	1.8110
H11	2.4137	2.1601	2.2413	3.2801	3.9386	1.1034	4.3546	4.2811	4.5695	1.8135		1.8247
H12	3.0912	2.2138	3.5961	2.6105	4.4132	1.1036	5.1240	4.3546	4.9854	1.8110	1.8247

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	116.355	N1	N2	C6	104.603
N1	C5	H7	110.411	N1	C5	H8	106.337
N1	C5	H9	107.545	N2	N1	O3	116.355
N2	N1	C5	104.603	N2	C6	H10	107.545
N2	C6	H11	106.337	N2	C6	H12	110.411
O3	N1	C5	116.121	O4	N2	C6	116.121
H7	C5	H8	111.542	H7	C5	H9	110.308
H8	C5	H9	110.551	H10	C6	H11	110.551
H10	C6	H12	110.308	H11	C6	H12	111.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.004
2	N	-0.004
3	O	-0.126
4	O	-0.126
5	C	-0.180
6	C	-0.180
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	-28.813	4.533	0.253
y	4.533	-35.044	-0.209
z	0.253	-0.209	-31.964

Traceless
	x	y	z
x	4.691	4.533	0.253
y	4.533	-4.655	-0.209
z	0.253	-0.209	-0.036

Polar
3z²-r²	-0.072
x²-y²	6.230
xy	4.533
xz	0.253
yz	-0.209

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

	x	y	z
x	6.973	-0.894	0.439
y	-0.894	5.057	0.043
z	0.439	0.043	2.250

<r²> (average value of r²) Å²

<r²>	170.188
(<r²>)^1/2	13.046

	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: mPW1PW91/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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