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 B97D3/6-31G*

	hartrees
Energy at 0K	-339.444174
Energy at 298.15K	-339.453014
HF Energy	-339.444174
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3110	0.00
2	A_g	3031	2971	0.00
3	A_g	1538	1508	0.00
4	A_g	1451	1422	0.00
5	A_g	1412	1384	0.00
6	A_g	1324	1298	0.00
7	A_g	1088	1067	0.00
8	A_g	755	741	0.00
9	A_g	603	592	0.00
10	A_g	403	395	0.00
11	A_u	3107	3046	13.57
12	A_u	1465	1437	19.07
13	A_u	1113	1091	0.08
14	A_u	318	312	3.41
15	A_u	180	177	10.36
16	A_u	112	110	3.84
17	B_g	3107	3046	0.00
18	B_g	1462	1433	0.00
19	B_g	1081	1060	0.00
20	B_g	448	439	0.00
21	B_g	153	150	0.00
22	B_u	3173	3111	2.78
23	B_u	3031	2972	17.15
24	B_u	1480	1451	1.14
25	B_u	1422	1394	51.31
26	B_u	1357	1330	220.97
27	B_u	1134	1112	31.58
28	B_u	928	910	21.24
29	B_u	537	526	32.26
30	B_u	292	286	23.69

Unscaled Zero Point Vibrational Energy (zpe) 20338.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19939.9 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 B97D3/6-31G*

A	B	C
0.17195	0.12953	0.07601

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.067	0.662	0.000
N2	0.067	-0.662	0.000
O3	-1.204	1.222	0.000
O4	1.204	-1.222	0.000
C5	1.204	1.418	0.000
C6	-1.204	-1.418	0.000
H7	0.914	2.470	0.000
H8	1.787	1.154	0.890
H9	1.787	1.154	-0.890
H10	-0.914	-2.470	0.000
H11	-1.787	-1.154	0.890
H12	-1.787	-1.154	-0.890

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3300	1.2675	2.2727	1.4789	2.3698	2.0573	2.1147	2.1147	3.2439	2.6542	2.6542
N2	1.3300		2.2727	1.2675	2.3698	1.4789	3.2439	2.6542	2.6542	2.0573	2.1147	2.1147
O3	1.2675	2.2727		3.4313	2.4155	2.6403	2.4578	3.1211	3.1211	3.7037	2.6035	2.6035
O4	2.2727	1.2675	3.4313		2.6403	2.4155	3.7037	2.6035	2.6035	2.4578	3.1211	3.1211
C5	1.4789	2.3698	2.4155	2.6403		3.7199	1.0912	1.0967	1.0967	4.4271	4.0434	4.0434
C6	2.3698	1.4789	2.6403	2.4155	3.7199		4.4271	4.0434	4.0434	1.0912	1.0967	1.0967
H7	2.0573	3.2439	2.4578	3.7037	1.0912	4.4271		1.8131	1.8131	5.2670	4.6061	4.6061
H8	2.1147	2.6542	3.1211	2.6035	1.0967	4.0434	1.8131		1.7808	4.6061	4.2537	4.6114
H9	2.1147	2.6542	3.1211	2.6035	1.0967	4.0434	1.8131	1.7808		4.6061	4.6114	4.2537
H10	3.2439	2.0573	3.7037	2.4578	4.4271	1.0912	5.2670	4.6061	4.6061		1.8131	1.8131
H11	2.6542	2.1147	2.6035	3.1211	4.0434	1.0967	4.6061	4.2537	4.6114	1.8131		1.7808
H12	2.6542	2.1147	2.6035	3.1211	4.0434	1.0967	4.6061	4.6114	4.2537	1.8131	1.7808

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	123.400	N1	N2	C6	114.876
N1	C5	H7	105.038	N1	C5	H8	110.043
N1	C5	H9	110.043	N2	N1	O3	123.400
N2	N1	C5	114.876	N2	C6	H10	105.038
N2	C6	H11	110.043	N2	C6	H12	110.043
O3	N1	C5	121.724	O4	N2	C6	121.724
H7	C5	H8	111.402	H7	C5	H9	111.402
H8	C5	H9	108.870	H10	C6	H11	111.402
H10	C6	H12	111.402	H11	C6	H12	108.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	0.194
2	N	0.194
3	O	-0.470
4	O	-0.470
5	C	-0.327
6	C	-0.327
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	-36.585	9.337	0.000
y	9.337	-34.543	0.000
z	0.000	0.000	-33.929

Traceless
	x	y	z
x	-2.349	9.337	0.000
y	9.337	0.714	0.000
z	0.000	0.000	1.635

Polar
3z²-r²	3.270
x²-y²	-2.042
xy	9.337
xz	0.000
yz	0.000

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

	x	y	z
x	7.757	-0.493	0.000
y	-0.493	8.901	0.000
z	0.000	0.000	4.339

<r²> (average value of r²) Å²

<r²>	151.808
(<r²>)^1/2	12.321

Conformer 2 (CI)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-339.444166
Energy at 298.15K	-339.453011
HF Energy	-339.444166
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3170	3108	0.00
2	A_g	3107	3046	0.00
3	A_g	3030	2971	0.00
4	A_g	1539	1509	0.00
5	A_g	1463	1434	0.00
6	A_g	1450	1422	0.00
7	A_g	1410	1383	0.00
8	A_g	1323	1297	0.00
9	A_g	1088	1066	0.00
10	A_g	1080	1059	0.00
11	A_g	755	740	0.00
12	A_g	603	591	0.00
13	A_g	447	438	0.00
14	A_g	402	394	0.00
15	A_g	156	153	0.00
16	A_u	3171	3109	2.76
17	A_u	3107	3046	13.57
18	A_u	3030	2971	17.21
19	A_u	1480	1451	1.16
20	A_u	1466	1437	19.05
21	A_u	1421	1394	56.65
22	A_u	1358	1331	216.50
23	A_u	1134	1111	31.51
24	A_u	1112	1090	0.07
25	A_u	927	909	21.10
26	A_u	537	527	32.19
27	A_u	317	311	3.46
28	A_u	291	285	23.61
29	A_u	179	176	9.94
30	A_u	116	114	4.17

Unscaled Zero Point Vibrational Energy (zpe) 20334.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19936.0 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 B97D3/6-31G*

A	B	C
0.17201	0.12947	0.07600

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.557	0.261	-0.253
N2	0.557	-0.261	0.253
O3	-0.569	1.390	-0.829
O4	0.569	-1.390	0.829
C5	-1.767	-0.574	-0.092
C6	1.767	0.574	0.092
H7	-2.574	-0.004	-0.556
H8	-1.613	-1.541	-0.585
H9	-1.951	-0.750	0.974
H10	1.951	0.750	-0.974
H11	1.613	1.541	0.585
H12	2.574	0.004	0.556

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3303	1.2671	2.2728	1.4790	2.3702	2.0574	2.1151	2.1150	2.6551	2.6551	3.2443
N2	1.3303		2.2728	1.2671	2.3702	1.4790	3.2443	2.6551	2.6551	2.1150	2.1151	2.0574
O3	1.2671	2.2728		3.4312	2.4151	2.6409	2.4573	3.1205	3.1208	2.6048	2.6051	3.7043
O4	2.2728	1.2671	3.4312		2.6409	2.4151	3.7043	2.6051	2.6048	3.1208	3.1205	2.4573
C5	1.4790	2.3702	2.4151	2.6409		3.7203	1.0913	1.0967	1.0966	4.0442	4.0442	4.4275
C6	2.3702	1.4790	2.6409	2.4151	3.7203		4.4275	4.0442	4.0442	1.0966	1.0967	1.0913
H7	2.0574	3.2443	2.4573	3.7043	1.0913	4.4275		1.8127	1.8129	4.6071	4.6071	5.2676
H8	2.1151	2.6551	3.1205	2.6051	1.0967	4.0442	1.8127		1.7814	4.2547	4.6126	4.6071
H9	2.1150	2.6551	3.1208	2.6048	1.0966	4.0442	1.8129	1.7814		4.6126	4.2547	4.6071
H10	2.6551	2.1150	2.6048	3.1208	4.0442	1.0966	4.6071	4.2547	4.6126		1.7814	1.8129
H11	2.6551	2.1151	2.6051	3.1205	4.0442	1.0967	4.6071	4.6126	4.2547	1.7814		1.8127
H12	3.2443	2.0574	3.7043	2.4573	4.4275	1.0913	5.2676	4.6071	4.6071	1.8129	1.8127

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	119.234	N1	N2	C6	112.290
N1	C5	H7	109.160	N1	C5	H8	104.349
N1	C5	H9	108.118	N2	N1	O3	119.234
N2	N1	C5	112.290	N2	C6	H10	108.118
N2	C6	H11	104.349	N2	C6	H12	109.160
O3	N1	C5	122.286	O4	N2	C6	122.286
H7	C5	H8	112.868	H7	C5	H9	110.695
H8	C5	H9	111.341	H10	C6	H11	111.341
H10	C6	H12	110.695	H11	C6	H12	112.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	0.194
2	N	0.194
3	O	-0.470
4	O	-0.470
5	C	-0.327
6	C	-0.327
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	-27.855	4.932	-1.186
y	4.932	-40.719	4.520
z	-1.186	4.520	-36.478

Traceless
	x	y	z
x	10.743	4.932	-1.186
y	4.932	-8.553	4.520
z	-1.186	4.520	-2.191

Polar
3z²-r²	-4.381
x²-y²	12.864
xy	4.932
xz	-1.186
yz	4.520

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

	x	y	z
x	8.160	-0.327	0.996
y	-0.327	7.446	-1.648
z	0.996	-1.648	5.392

<r²> (average value of r²) Å²

<r²>	151.829
(<r²>)^1/2	12.322

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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