CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	CI	¹A_G

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-337.621464
Energy at 298.15K	-337.630467
HF Energy	-337.621464
Nuclear repulsion energy	255.744875

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3083	0.00
2	A_g	3111	2949	0.00
3	A_g	1562	1481	0.00
4	A_g	1487	1409	0.00
5	A_g	1410	1337	0.00
6	A_g	1362	1291	0.00
7	A_g	1094	1037	0.00
8	A_g	752	712	0.00
9	A_g	616	584	0.00
10	A_g	394	373	0.00
11	A_u	3185	3019	2.60
12	A_u	1539	1458	35.85
13	A_u	1169	1108	1.31
14	A_u	300	285	2.04
15	A_u	202	191	16.68
16	A_u	143	136	2.80
17	B_g	3184	3018	0.00
18	B_g	1535	1455	0.00
19	B_g	1140	1080	0.00
20	B_g	499	473	0.00
21	B_g	169	160	0.00
22	B_u	3253	3083	0.79
23	B_u	3111	2949	5.74
24	B_u	1543	1463	17.96
25	B_u	1475	1398	21.32
26	B_u	1285	1218	117.49
27	B_u	1151	1091	58.25
28	B_u	936	888	51.31
29	B_u	494	468	34.69
30	B_u	308	292	29.23

Unscaled Zero Point Vibrational Energy (zpe) 20830.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 19743.5 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 wB97X-D/3-21G*

A	B	C
0.16355	0.13320	0.07549

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.058	0.658	0.000
N2	0.058	-0.658	0.000
O3	-1.216	1.253	0.000
O4	1.216	-1.253	0.000
C5	1.216	1.386	0.000
C6	-1.216	-1.386	0.000
H7	0.948	2.441	0.000
H8	1.797	1.126	0.890
H9	1.797	1.126	-0.890
H10	-0.948	-2.441	0.000
H11	-1.797	-1.126	0.890
H12	-1.797	-1.126	-0.890

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3222	1.3012	2.2974	1.4673	2.3493	2.0468	2.1099	2.1099	3.2243	2.6450	2.6450
N2	1.3222		2.2974	1.3012	2.3493	1.4673	3.2243	2.6450	2.6450	2.0468	2.1099	2.1099
O3	1.3012	2.2974		3.4921	2.4353	2.6391	2.4686	3.1438	3.1438	3.7034	2.6053	2.6053
O4	2.2974	1.3012	3.4921		2.6391	2.4353	3.7034	2.6053	2.6053	2.4686	3.1438	3.1438
C5	1.4673	2.3493	2.4353	2.6391		3.6874	1.0879	1.0942	1.0942	4.3962	4.0218	4.0218
C6	2.3493	1.4673	2.6391	2.4353	3.6874		4.3962	4.0218	4.0218	1.0879	1.0942	1.0942
H7	2.0468	3.2243	2.4686	3.7034	1.0879	4.3962		1.8002	1.8002	5.2367	4.5874	4.5874
H8	2.1099	2.6450	3.1438	2.6053	1.0942	4.0218	1.8002		1.7798	4.5874	4.2402	4.5986
H9	2.1099	2.6450	3.1438	2.6053	1.0942	4.0218	1.8002	1.7798		4.5874	4.5986	4.2402
H10	3.2243	2.0468	3.7034	2.4686	4.3962	1.0879	5.2367	4.5874	4.5874		1.8002	1.8002
H11	2.6450	2.1099	2.6053	3.1438	4.0218	1.0942	4.5874	4.2402	4.5986	1.8002		1.7798
H12	2.6450	2.1099	2.6053	3.1438	4.0218	1.0942	4.5874	4.5986	4.2402	1.8002	1.7798

picture of (E)-Azodioxymethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	122.269	N1	N2	C6	114.647
N1	C5	H7	105.493	N1	C5	H8	110.061
N1	C5	H9	110.061	N2	N1	O3	122.269
N2	N1	C5	114.647	N2	C6	H10	105.493
N2	C6	H11	110.061	N2	C6	H12	110.061
O3	N1	C5	123.084	O4	N2	C6	123.084
H7	C5	H8	111.174	H7	C5	H9	111.174
H8	C5	H9	108.846	H10	C6	H11	111.174
H10	C6	H12	111.174	H11	C6	H12	108.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.002
2	N	-0.002
3	O	-0.379
4	O	-0.379
5	C	-0.421
6	C	-0.421
7	H	0.261
8	H	0.271
9	H	0.271
10	H	0.261
11	H	0.271
12	H	0.271

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	-36.158	10.136	0.000
y	10.136	-34.864	0.000
z	0.000	0.000	-34.086

Traceless
	x	y	z
x	-1.683	10.136	0.000
y	10.136	0.258	0.000
z	0.000	0.000	1.425

Polar
3z²-r²	2.850
x²-y²	-1.294
xy	10.136
xz	0.000
yz	0.000

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

	x	y	z
x	6.966	-0.864	0.000
y	-0.864	8.109	0.000
z	0.000	0.000	3.556

<r²> (average value of r²) Å²

<r²>	152.243
(<r²>)^1/2	12.339

Conformer 2 (CI)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-337.621461
Energy at 298.15K	-337.630597
HF Energy	-337.621461
Nuclear repulsion energy	255.735802

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3088	0.00
2	A_g	3191	3024	0.00
3	A_g	3117	2955	0.00
4	A_g	1567	1485	0.00
5	A_g	1540	1460	0.00
6	A_g	1488	1410	0.00
7	A_g	1412	1338	0.00
8	A_g	1363	1292	0.00
9	A_g	1143	1083	0.00
10	A_g	1095	1038	0.00
11	A_g	751	712	0.00
12	A_g	615	583	0.00
13	A_g	498	472	0.00
14	A_g	394	374	0.00
15	A_g	211	200	0.00
16	A_u	3258	3088	0.77
17	A_u	3192	3025	2.60
18	A_u	3117	2955	5.70
19	A_u	1549	1468	19.76
20	A_u	1544	1463	34.63
21	A_u	1476	1399	21.23
22	A_u	1284	1217	114.45
23	A_u	1172	1111	1.27
24	A_u	1151	1091	58.73
25	A_u	937	888	52.53
26	A_u	493	467	34.43
27	A_u	310	293	28.49
28	A_u	299	283	2.88
29	A_u	218	207	8.23
30	A_u	172	163	11.52

Unscaled Zero Point Vibrational Energy (zpe) 20906.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 19815.5 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 wB97X-D/3-21G*

A	B	C
0.16369	0.13306	0.07548

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.640	0.356	0.124
N2	0.640	-0.356	-0.124
O3	-0.697	1.641	-0.083
O4	0.697	-1.641	0.083
C5	-1.830	-0.552	-0.008
C6	1.830	0.552	0.008
H7	-2.380	-0.274	-0.909
H8	-1.402	-1.560	-0.059
H9	-2.450	-0.424	0.881
H10	2.450	0.424	-0.881
H11	1.402	1.560	0.059
H12	2.380	0.274	0.909

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.4852	1.3027	2.4031	1.5030	2.4808	2.1193	2.0700	2.1113	3.2499	2.3713	3.1216
N2	1.4852		2.4031	1.3027	2.4808	1.5030	3.1216	2.3713	3.2499	2.1113	2.0700	2.1193
O3	1.3027	2.4031		3.5691	2.4700	2.7529	2.6802	3.2779	2.8749	3.4670	2.1047	3.5098
O4	2.4031	1.3027	3.5691		2.7529	2.4700	3.5098	2.1047	3.4670	2.8749	3.2779	2.6802
C5	1.5030	2.4808	2.4700	2.7529		3.8237	1.0919	1.0964	1.0914	4.4761	3.8618	4.3876
C6	2.4808	1.5030	2.7529	2.4700	3.8237		4.3876	3.8618	4.4761	1.0914	1.0964	1.0919
H7	2.1193	3.1216	2.6802	3.5098	1.0919	4.3876		1.8262	1.7982	4.8802	4.3131	5.1250
H8	2.0700	2.3713	3.2779	2.1047	1.0964	3.8618	1.8262		1.8095	4.4099	4.1964	4.3131
H9	2.1113	3.2499	2.8749	3.4670	1.0914	4.4761	1.7982	1.8095		5.2757	4.4099	4.8802
H10	3.2499	2.1113	3.4670	2.8749	4.4761	1.0914	4.8802	4.4099	5.2757		1.8095	1.7982
H11	2.3713	2.0700	2.1047	3.2779	3.8618	1.0964	4.3131	4.1964	4.4099	1.8095		1.8262
H12	3.1216	2.1193	3.5098	2.6802	4.3876	1.0919	5.1250	4.3131	4.8802	1.7982	1.8262

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	118.935	N1	N2	C6	112.236
N1	C5	H7	108.477	N1	C5	H8	104.474
N1	C5	H9	107.884	N2	N1	O3	118.935
N2	N1	C5	112.236	N2	C6	H10	107.884
N2	C6	H11	104.474	N2	C6	H12	108.477
O3	N1	C5	123.213	O4	N2	C6	123.213
H7	C5	H8	113.133	H7	C5	H9	110.897
H8	C5	H9	111.600	H10	C6	H11	111.600
H10	C6	H12	110.897	H11	C6	H12	113.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.002
2	N	-0.002
3	O	-0.379
4	O	-0.379
5	C	-0.421
6	C	-0.421
7	H	0.261
8	H	0.270
9	H	0.270
10	H	0.270
11	H	0.270
12	H	0.261

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	-27.128	5.316	-1.094
y	5.316	-41.385	4.683
z	-1.094	4.683	-36.592

Traceless
	x	y	z
x	11.860	5.316	-1.094
y	5.316	-9.524	4.683
z	-1.094	4.683	-2.335

Polar
3z²-r²	-4.671
x²-y²	14.256
xy	5.316
xz	-1.094
yz	4.683

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

	x	y	z
x	7.016	-0.572	1.019
y	-0.572	6.956	-1.776
z	1.019	-1.776	4.635

<r²> (average value of r²) Å²

<r²>	152.268
(<r²>)^1/2	12.340

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

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

	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: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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