CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-339.538130
Energy at 298.15K	-339.547119
HF Energy	-339.538130
Nuclear repulsion energy	259.964410

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3084	0.00
2	A_g	3091	2944	0.00
3	A_g	1623	1546	0.00
4	A_g	1488	1417	0.00
5	A_g	1464	1395	0.00
6	A_g	1430	1362	0.00
7	A_g	1118	1065	0.00
8	A_g	819	780	0.00
9	A_g	639	609	0.00
10	A_g	416	396	0.00
11	A_u	3177	3026	4.70
12	A_u	1474	1404	30.64
13	A_u	1140	1086	0.07
14	A_u	338	322	6.36
15	A_u	184	175	16.78
16	A_u	77	74	2.21
17	B_g	3176	3026	0.00
18	B_g	1471	1401	0.00
19	B_g	1116	1063	0.00
20	B_g	527	502	0.00
21	B_g	123	117	0.00
22	B_u	3237	3084	0.96
23	B_u	3091	2944	11.27
24	B_u	1485	1414	4.84
25	B_u	1445	1377	42.70
26	B_u	1371	1306	465.42
27	B_u	1173	1117	55.11
28	B_u	982	935	53.64
29	B_u	557	531	40.93
30	B_u	304	289	25.62

Unscaled Zero Point Vibrational Energy (zpe) 20884.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 19894.7 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/cc-pVDZ

A	B	C
0.17593	0.13223	0.07769

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.060	0.646	0.000
N2	0.060	-0.646	0.000
O3	-1.187	1.229	0.000
O4	1.187	-1.229	0.000
C5	1.187	1.393	0.000
C6	-1.187	-1.393	0.000
H7	0.893	2.440	0.000
H8	1.767	1.137	0.890
H9	1.767	1.137	-0.890
H10	-0.893	-2.440	0.000
H11	-1.767	-1.137	0.890
H12	-1.767	-1.137	-0.890

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2969	1.2698	2.2517	1.4540	2.3301	2.0314	2.0907	2.0907	3.1962	2.6242	2.6242
N2	1.2969		2.2517	1.2698	2.3301	1.4540	3.1962	2.6242	2.6242	2.0314	2.0907	2.0907
O3	1.2698	2.2517		3.4181	2.3806	2.6224	2.4071	3.0872	3.0872	3.6809	2.5938	2.5938
O4	2.2517	1.2698	3.4181		2.6224	2.3806	3.6809	2.5938	2.5938	2.4071	3.0872	3.0872
C5	1.4540	2.3301	2.3806	2.6224		3.6613	1.0874	1.0926	1.0926	4.3613	3.9906	3.9906
C6	2.3301	1.4540	2.6224	2.3806	3.6613		4.3613	3.9906	3.9906	1.0874	1.0926	1.0926
H7	2.0314	3.1962	2.4071	3.6809	1.0874	4.3613		1.8038	1.8038	5.1964	4.5458	4.5458
H8	2.0907	2.6242	3.0872	2.5938	1.0926	3.9906	1.8038		1.7799	4.5458	4.2030	4.5643
H9	2.0907	2.6242	3.0872	2.5938	1.0926	3.9906	1.8038	1.7799		4.5458	4.5643	4.2030
H10	3.1962	2.0314	3.6809	2.4071	4.3613	1.0874	5.1964	4.5458	4.5458		1.8038	1.8038
H11	2.6242	2.0907	2.5938	3.0872	3.9906	1.0926	4.5458	4.2030	4.5643	1.8038		1.7799
H12	2.6242	2.0907	2.5938	3.0872	3.9906	1.0926	4.5458	4.5643	4.2030	1.8038	1.7799

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	122.629	N1	N2	C6	115.663
N1	C5	H7	105.222	N1	C5	H8	109.550
N1	C5	H9	109.550	N2	N1	O3	122.629
N2	N1	C5	115.663	N2	C6	H10	105.222
N2	C6	H11	109.550	N2	C6	H12	109.550
O3	N1	C5	121.708	O4	N2	C6	121.708
H7	C5	H8	111.675	H7	C5	H9	111.675
H8	C5	H9	109.089	H10	C6	H11	111.675
H10	C6	H12	111.675	H11	C6	H12	109.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	0.042
2	N	0.042
3	O	-0.277
4	O	-0.277
5	C	-0.369
6	C	-0.369
7	H	0.199
8	H	0.202
9	H	0.202
10	H	0.199
11	H	0.202
12	H	0.202

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	-37.886	11.184	0.000
y	11.184	-35.770	0.000
z	0.000	0.000	-34.746

Traceless
	x	y	z
x	-2.628	11.184	0.000
y	11.184	0.546	0.000
z	0.000	0.000	2.082

Polar
3z²-r²	4.165
x²-y²	-2.116
xy	11.184
xz	0.000
yz	0.000

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

	x	y	z
x	8.509	-1.083	0.000
y	-1.083	10.090	0.000
z	0.000	0.000	5.302

<r²> (average value of r²) Å²

<r²>	149.817
(<r²>)^1/2	12.240

Conformer 2 (CI)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-339.538196
Energy at 298.15K	-339.547546
HF Energy	-339.538196
Nuclear repulsion energy	259.981936

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3089	0.00
2	A_g	3180	3029	0.00
3	A_g	3094	2948	0.00
4	A_g	1625	1548	0.00
5	A_g	1490	1419	0.00
6	A_g	1481	1411	0.00
7	A_g	1478	1408	0.00
8	A_g	1436	1368	0.00
9	A_g	1125	1072	0.00
10	A_g	1124	1071	0.00
11	A_g	819	780	0.00
12	A_g	639	609	0.00
13	A_g	528	502	0.00
14	A_g	419	399	0.00
15	A_g	218	208	0.00
16	A_u	3243	3089	0.97
17	A_u	3180	3029	4.69
18	A_u	3094	2948	11.20
19	A_u	1499	1428	0.92
20	A_u	1484	1413	30.30
21	A_u	1451	1382	45.20
22	A_u	1373	1308	460.32
23	A_u	1176	1120	61.24
24	A_u	1149	1094	0.04
25	A_u	985	938	53.09
26	A_u	558	531	40.96
27	A_u	339	323	6.35
28	A_u	308	293	25.62
29	A_u	218	208	3.21
30	A_u	162	154	15.82

Unscaled Zero Point Vibrational Energy (zpe) 21057.4 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 20059.3 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/cc-pVDZ

A	B	C
0.17596	0.13224	0.07770

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.633	0.358	0.134
N2	0.633	-0.358	-0.134
O3	-0.678	1.615	-0.083
O4	0.678	-1.615	0.083
C5	-1.822	-0.544	-0.007
C6	1.822	0.544	0.007
H7	-2.376	-0.275	-0.915
H8	-1.381	-1.554	-0.057
H9	-2.448	-0.425	0.884
H10	2.448	0.425	-0.884
H11	1.381	1.554	0.057
H12	2.376	0.275	0.915

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.4782	1.2768	2.3692	1.4987	2.4647	2.1300	2.0612	2.1146	3.2456	2.3432	3.1092
N2	1.4782		2.3692	1.2768	2.4647	1.4987	3.1092	2.3432	3.2456	2.1146	2.0612	2.1300
O3	1.2768	2.3692		3.5074	2.4443	2.7212	2.6729	3.2457	2.8688	3.4400	2.0647	3.4811
O4	2.3692	1.2768	3.5074		2.7212	2.4443	3.4811	2.0647	3.4400	2.8688	3.2457	2.6729
C5	1.4987	2.4647	2.4443	2.7212		3.8022	1.0969	1.1028	1.0960	4.4654	3.8287	4.3746
C6	2.4647	1.4987	2.7212	2.4443	3.8022		4.3746	3.8287	4.4654	1.0960	1.1028	1.0969
H7	2.1300	3.1092	2.6729	3.4811	1.0969	4.3746		1.8333	1.8066	4.8745	4.2892	5.1209
H8	2.0612	2.3432	3.2457	2.0647	1.1028	3.8287	1.8333		1.8163	4.3887	4.1585	4.2892
H9	2.1146	3.2456	2.8688	3.4400	1.0960	4.4654	1.8066	1.8163		5.2750	4.3887	4.8745
H10	3.2456	2.1146	3.4400	2.8688	4.4654	1.0960	4.8745	4.3887	5.2750		1.8163	1.8066
H11	2.3432	2.0612	2.0647	3.2457	3.8287	1.1028	4.2892	4.1585	4.3887	1.8163		1.8333
H12	3.1092	2.1300	3.4811	2.6729	4.3746	1.0969	5.1209	4.2892	4.8745	1.8066	1.8333

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	118.445	N1	N2	C6	111.776
N1	C5	H7	109.315	N1	C5	H8	103.764
N1	C5	H9	108.164	N2	N1	O3	118.445
N2	N1	C5	111.776	N2	C6	H10	108.164
N2	C6	H11	103.764	N2	C6	H12	109.315
O3	N1	C5	123.251	O4	N2	C6	123.251
H7	C5	H8	112.908	H7	C5	H9	110.942
H8	C5	H9	111.392	H10	C6	H11	111.392
H10	C6	H12	110.942	H11	C6	H12	112.908

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	0.042
2	N	0.042
3	O	-0.277
4	O	-0.277
5	C	-0.368
6	C	-0.368
7	H	0.199
8	H	0.202
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.199

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	-27.728	6.027	-1.540
y	6.027	-42.790	5.458
z	-1.540	5.458	-37.888

Traceless
	x	y	z
x	12.610	6.027	-1.540
y	6.027	-9.981	5.458
z	-1.540	5.458	-2.629

Polar
3z²-r²	-5.257
x²-y²	15.061
xy	6.027
xz	-1.540
yz	5.458

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

	x	y	z
x	8.796	-0.816	1.192
y	-0.816	8.562	-1.856
z	1.192	-1.856	6.513

<r²> (average value of r²) Å²

<r²>	149.802
(<r²>)^1/2	12.239

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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