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/TZVP

	hartrees
Energy at 0K	-339.635069
Energy at 298.15K	-339.644102
HF Energy	-339.635069
Nuclear repulsion energy	260.568555

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3079	0.00
2	A_g	3085	2946	0.00
3	A_g	1598	1526	0.00
4	A_g	1470	1404	0.00
5	A_g	1461	1396	0.00
6	A_g	1426	1362	0.00
7	A_g	1117	1067	0.00
8	A_g	815	778	0.00
9	A_g	641	612	0.00
10	A_g	420	401	0.00
11	A_u	3164	3021	5.56
12	A_u	1471	1405	31.41
13	A_u	1140	1089	0.00
14	A_u	339	324	4.56
15	A_u	183	175	16.27
16	A_u	93	89	1.90
17	B_g	3163	3021	0.00
18	B_g	1469	1403	0.00
19	B_g	1116	1066	0.00
20	B_g	516	493	0.00
21	B_g	132	126	0.00
22	B_u	3224	3079	0.53
23	B_u	3085	2946	8.89
24	B_u	1483	1416	0.38
25	B_u	1443	1378	23.59
26	B_u	1352	1291	448.06
27	B_u	1167	1115	76.53
28	B_u	976	932	54.61
29	B_u	565	540	42.65
30	B_u	305	291	24.10

Unscaled Zero Point Vibrational Energy (zpe) 20821.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 19884.6 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/TZVP

A	B	C
0.17696	0.13262	0.07802

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.061	0.645	0.000
N2	0.061	-0.645	0.000
O3	-1.185	1.226	0.000
O4	1.185	-1.226	0.000
C5	1.185	1.395	0.000
C6	-1.185	-1.395	0.000
H7	0.890	2.439	0.000
H8	1.766	1.142	0.888
H9	1.766	1.142	-0.888
H10	-0.890	-2.439	0.000
H11	-1.766	-1.142	0.888
H12	-1.766	-1.142	-0.888

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2959	1.2653	2.2477	1.4540	2.3291	2.0308	2.0908	2.0908	3.1940	2.6247	2.6247
N2	1.2959		2.2477	1.2653	2.3291	1.4540	3.1940	2.6247	2.6247	2.0308	2.0908	2.0908
O3	1.2653	2.2477		3.4099	2.3761	2.6206	2.4040	3.0825	3.0825	3.6771	2.5947	2.5947
O4	2.2477	1.2653	3.4099		2.6206	2.3761	3.6771	2.5947	2.5947	2.4040	3.0825	3.0825
C5	1.4540	2.3291	2.3761	2.6206		3.6604	1.0855	1.0906	1.0906	4.3598	3.9913	3.9913
C6	2.3291	1.4540	2.6206	2.3761	3.6604		4.3598	3.9913	3.9913	1.0855	1.0906	1.0906
H7	2.0308	3.1940	2.4040	3.6771	1.0855	4.3598		1.7994	1.7994	5.1935	4.5463	4.5463
H8	2.0908	2.6247	3.0825	2.5947	1.0906	3.9913	1.7994		1.7759	4.5463	4.2056	4.5652
H9	2.0908	2.6247	3.0825	2.5947	1.0906	3.9913	1.7994	1.7759		4.5463	4.5652	4.2056
H10	3.1940	2.0308	3.6771	2.4040	4.3598	1.0855	5.1935	4.5463	4.5463		1.7994	1.7994
H11	2.6247	2.0908	2.5947	3.0825	3.9913	1.0906	4.5463	4.2056	4.5652	1.7994		1.7759
H12	2.6247	2.0908	2.5947	3.0825	3.9913	1.0906	4.5463	4.5652	4.2056	1.7994	1.7759

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	122.707	N1	N2	C6	115.651
N1	C5	H7	105.276	N1	C5	H8	109.675
N1	C5	H9	109.675	N2	N1	O3	122.707
N2	N1	C5	115.651	N2	C6	H10	105.276
N2	C6	H11	109.675	N2	C6	H12	109.675
O3	N1	C5	121.643	O4	N2	C6	121.643
H7	C5	H8	111.565	H7	C5	H9	111.565
H8	C5	H9	109.018	H10	C6	H11	111.565
H10	C6	H12	111.565	H11	C6	H12	109.018

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.151
2	N	0.151
3	O	-0.342
4	O	-0.342
5	C	-0.311
6	C	-0.311
7	H	0.169
8	H	0.166
9	H	0.166
10	H	0.169
11	H	0.166
12	H	0.166

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	-37.733	10.912	0.000
y	10.912	-35.550	0.000
z	0.000	0.000	-34.402

Traceless
	x	y	z
x	-2.757	10.912	0.000
y	10.912	0.517	0.000
z	0.000	0.000	2.240

Polar
3z²-r²	4.480
x²-y²	-2.182
xy	10.912
xz	0.000
yz	0.000

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

	x	y	z
x	8.263	-0.982	0.000
y	-0.982	9.762	0.000
z	0.000	0.000	5.067

<r²> (average value of r²) Å²

<r²>	149.168
(<r²>)^1/2	12.213

Conformer 2 (CI)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-339.635139
Energy at 298.15K	-339.644490
HF Energy	-339.635139
Nuclear repulsion energy	260.586976

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3084	0.00
2	A_g	3167	3024	0.00
3	A_g	3088	2949	0.00
4	A_g	1601	1529	0.00
5	A_g	1481	1414	0.00
6	A_g	1478	1411	0.00
7	A_g	1466	1400	0.00
8	A_g	1431	1366	0.00
9	A_g	1124	1074	0.00
10	A_g	1123	1072	0.00
11	A_g	816	779	0.00
12	A_g	641	612	0.00
13	A_g	517	494	0.00
14	A_g	424	405	0.00
15	A_g	217	208	0.00
16	A_u	3230	3084	0.53
17	A_u	3167	3025	5.58
18	A_u	3088	2949	8.86
19	A_u	1497	1429	0.04
20	A_u	1480	1413	31.03
21	A_u	1448	1383	24.60
22	A_u	1355	1294	441.10
23	A_u	1170	1117	83.56
24	A_u	1148	1097	0.00
25	A_u	979	935	53.85
26	A_u	565	540	42.77
27	A_u	340	325	4.59
28	A_u	310	296	24.02
29	A_u	217	207	3.37
30	A_u	163	155	14.76

Unscaled Zero Point Vibrational Energy (zpe) 20978.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 20034.4 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/TZVP

A	B	C
0.17695	0.13266	0.07803

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.633	0.359	0.134
N2	0.633	-0.359	-0.134
O3	-0.677	1.614	-0.082
O4	0.677	-1.614	0.082
C5	-1.820	-0.543	-0.007
C6	1.820	0.543	0.007
H7	-2.374	-0.275	-0.914
H8	-1.377	-1.550	-0.056
H9	-2.447	-0.425	0.883
H10	2.447	0.425	-0.883
H11	1.377	1.550	0.056
H12	2.374	0.275	0.914

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.4790	1.2744	2.3681	1.4976	2.4629	2.1288	2.0576	2.1135	3.2438	2.3373	3.1067
N2	1.4790		2.3681	1.2744	2.4629	1.4976	3.1067	2.3373	3.2438	2.1135	2.0576	2.1288
O3	1.2744	2.3681		3.5038	2.4421	2.7184	2.6721	3.2406	2.8676	3.4367	2.0591	3.4768
O4	2.3681	1.2744	3.5038		2.7184	2.4421	3.4768	2.0591	3.4367	2.8676	3.2406	2.6721
C5	1.4976	2.4629	2.4421	2.7184		3.7987	1.0956	1.1018	1.0946	4.4623	3.8215	4.3709
C6	2.4629	1.4976	2.7184	2.4421	3.7987		4.3709	3.8215	4.4623	1.0946	1.1018	1.0956
H7	2.1288	3.1067	2.6721	3.4768	1.0956	4.3709		1.8316	1.8043	4.8713	4.2823	5.1166
H8	2.0576	2.3373	3.2406	2.0591	1.1018	3.8215	1.8316		1.8145	4.3825	4.1480	4.2823
H9	2.1135	3.2438	2.8676	3.4367	1.0946	4.4623	1.8043	1.8145		5.2717	4.3825	4.8713
H10	3.2438	2.1135	3.4367	2.8676	4.4623	1.0946	4.8713	4.3825	5.2717		1.8145	1.8043
H11	2.3373	2.0576	2.0591	3.2406	3.8215	1.1018	4.2823	4.1480	4.3825	1.8145		1.8316
H12	3.1067	2.1288	3.4768	2.6721	4.3709	1.0956	5.1166	4.2823	4.8713	1.8043	1.8316

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	118.458	N1	N2	C6	111.669
N1	C5	H7	109.375	N1	C5	H8	103.616
N1	C5	H9	108.233	N2	N1	O3	118.458
N2	N1	C5	111.669	N2	C6	H10	108.233
N2	C6	H11	103.616	N2	C6	H12	109.375
O3	N1	C5	123.319	O4	N2	C6	123.319
H7	C5	H8	112.921	H7	C5	H9	110.935
H8	C5	H9	111.401	H10	C6	H11	111.401
H10	C6	H12	110.935	H11	C6	H12	112.921

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.151
2	N	0.151
3	O	-0.342
4	O	-0.342
5	C	-0.310
6	C	-0.310
7	H	0.169
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.169

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	-27.741	5.844	-1.527
y	5.844	-42.439	5.409
z	-1.527	5.409	-37.513

Traceless
	x	y	z
x	12.235	5.844	-1.527
y	5.844	-9.812	5.409
z	-1.527	5.409	-2.423

Polar
3z²-r²	-4.846
x²-y²	14.698
xy	5.844
xz	-1.527
yz	5.409

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

	x	y	z
x	8.571	-0.735	1.151
y	-0.735	8.260	-1.802
z	1.151	-1.802	6.242

<r²> (average value of r²) Å²

<r²>	149.149
(<r²>)^1/2	12.213

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

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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