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/cc-pVTZ

	hartrees
Energy at 0K	-339.575921
Energy at 298.15K	-339.584790
HF Energy	-339.575921
Nuclear repulsion energy	258.172962

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3150	3106	0.00
2	A_g	3013	2971	0.00
3	A_g	1507	1486	0.00
4	A_g	1422	1402	0.00
5	A_g	1393	1373	0.00
6	A_g	1311	1293	0.00
7	A_g	1078	1063	0.00
8	A_g	750	740	0.00
9	A_g	600	591	0.00
10	A_g	401	396	0.00
11	A_u	3082	3039	15.32
12	A_u	1437	1417	21.43
13	A_u	1100	1085	0.00
14	A_u	323	318	4.87
15	A_u	175	173	10.43
16	A_u	110	109	3.51
17	B_g	3082	3039	0.00
18	B_g	1434	1414	0.00
19	B_g	1073	1058	0.00
20	B_g	462	456	0.00
21	B_g	146	144	0.00
22	B_u	3151	3106	1.73
23	B_u	3013	2971	15.87
24	B_u	1452	1432	0.70
25	B_u	1399	1380	34.55
26	B_u	1321	1303	286.43
27	B_u	1122	1106	49.30
28	B_u	916	904	23.51
29	B_u	538	530	33.01
30	B_u	291	287	22.10

Unscaled Zero Point Vibrational Energy (zpe) 20126.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19844.8 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 B97D3/cc-pVTZ

A	B	C
0.17381	0.12980	0.07644

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.066	0.657	0.000
N2	0.066	-0.657	0.000
O3	-1.198	1.218	0.000
O4	1.198	-1.218	0.000
C5	1.198	1.421	0.000
C6	-1.198	-1.421	0.000
H7	0.904	2.467	0.000
H8	1.781	1.158	0.886
H9	1.781	1.158	-0.886
H10	-0.904	-2.467	0.000
H11	-1.781	-1.158	0.886
H12	-1.781	-1.158	-0.886

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3217	1.2625	2.2617	1.4766	2.3661	2.0532	2.1089	2.1089	3.2347	2.6495	2.6495
N2	1.3217		2.2617	1.2625	2.3661	1.4766	3.2347	2.6495	2.6495	2.0532	2.1089	2.1089
O3	1.2625	2.2617		3.4163	2.4039	2.6386	2.4448	3.1080	3.1080	3.6965	2.6019	2.6019
O4	2.2617	1.2625	3.4163		2.6386	2.4039	3.6965	2.6019	2.6019	2.4448	3.1080	3.1080
C5	1.4766	2.3661	2.4039	2.6386		3.7162	1.0867	1.0924	1.0924	4.4193	4.0380	4.0380
C6	2.3661	1.4766	2.6386	2.4039	3.7162		4.4193	4.0380	4.0380	1.0867	1.0924	1.0924
H7	2.0532	3.2347	2.4448	3.6965	1.0867	4.4193		1.8073	1.8073	5.2547	4.5971	4.5971
H8	2.1089	2.6495	3.1080	2.6019	1.0924	4.0380	1.8073		1.7713	4.5971	4.2485	4.6030
H9	2.1089	2.6495	3.1080	2.6019	1.0924	4.0380	1.8073	1.7713		4.5971	4.6030	4.2485
H10	3.2347	2.0532	3.6965	2.4448	4.4193	1.0867	5.2547	4.5971	4.5971		1.8073	1.8073
H11	2.6495	2.1089	2.6019	3.1080	4.0380	1.0924	4.5971	4.2485	4.6030	1.8073		1.7713
H12	2.6495	2.1089	2.6019	3.1080	4.0380	1.0924	4.5971	4.6030	4.2485	1.8073	1.7713

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	123.458	N1	N2	C6	115.135
N1	C5	H7	105.104	N1	C5	H8	109.986
N1	C5	H9	109.986	N2	N1	O3	123.458
N2	N1	C5	115.135	N2	C6	H10	105.104
N2	C6	H11	109.986	N2	C6	H12	109.986
O3	N1	C5	121.408	O4	N2	C6	121.408
H7	C5	H8	111.465	H7	C5	H9	111.465
H8	C5	H9	108.795	H10	C6	H11	111.465
H10	C6	H12	111.465	H11	C6	H12	108.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	0.195
2	N	0.195
3	O	-0.379
4	O	-0.379
5	C	-0.136
6	C	-0.136
7	H	0.106
8	H	0.107
9	H	0.107
10	H	0.106
11	H	0.107
12	H	0.107

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	-37.299	9.563	0.000
y	9.563	-35.198	0.000
z	0.000	0.000	-34.282

Traceless
	x	y	z
x	-2.559	9.563	0.000
y	9.563	0.593	0.000
z	0.000	0.000	1.967

Polar
3z²-r²	3.933
x²-y²	-2.101
xy	9.563
xz	0.000
yz	0.000

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

	x	y	z
x	8.756	-0.312	0.000
y	-0.312	9.957	0.000
z	0.000	0.000	5.175

<r²> (average value of r²) Å²

<r²>	151.454
(<r²>)^1/2	12.307

Conformer 2 (CI)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-339.575914
Energy at 298.15K	-339.584766
HF Energy	-339.575914
Nuclear repulsion energy	258.157856

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	3104	0.00
2	A_g	3082	3039	0.00
3	A_g	3013	2970	0.00
4	A_g	1507	1486	0.00
5	A_g	1434	1414	0.00
6	A_g	1421	1402	0.00
7	A_g	1391	1372	0.00
8	A_g	1310	1291	0.00
9	A_g	1077	1062	0.00
10	A_g	1072	1057	0.00
11	A_g	750	739	0.00
12	A_g	599	591	0.00
13	A_g	461	454	0.00
14	A_g	400	394	0.00
15	A_g	146	144	0.00
16	A_u	3149	3105	1.71
17	A_u	3082	3039	15.30
18	A_u	3013	2971	15.94
19	A_u	1452	1432	0.76
20	A_u	1437	1417	21.43
21	A_u	1397	1378	37.31
22	A_u	1321	1303	283.92
23	A_u	1121	1105	49.16
24	A_u	1099	1084	0.00
25	A_u	916	903	23.70
26	A_u	538	530	33.01
27	A_u	321	317	5.08
28	A_u	289	285	21.97
29	A_u	174	172	9.88
30	A_u	108	106	3.83

Unscaled Zero Point Vibrational Energy (zpe) 20112.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19831.0 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/cc-pVTZ

A	B	C
0.17382	0.12976	0.07643

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.554	0.257	-0.252
N2	0.554	-0.257	0.252
O3	-0.573	1.380	-0.828
O4	0.573	-1.380	0.828
C5	-1.765	-0.574	-0.094
C6	1.765	0.574	0.094
H7	-2.568	-0.006	-0.557
H8	-1.610	-1.538	-0.584
H9	-1.948	-0.752	0.968
H10	1.948	0.752	-0.968
H11	1.610	1.538	0.584
H12	2.568	0.006	0.557

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3221	1.2624	2.2622	1.4766	2.3662	2.0532	2.1090	2.1089	2.6492	2.6505	3.2350
N2	1.3221		2.2622	1.2624	2.3662	1.4766	3.2350	2.6505	2.6492	2.1089	2.1090	2.0532
O3	1.2624	2.2622		3.4168	2.4037	2.6390	2.4445	3.1070	3.1084	2.6014	2.6044	3.6971
O4	2.2622	1.2624	3.4168		2.6390	2.4037	3.6971	2.6044	2.6014	3.1084	3.1070	2.4445
C5	1.4766	2.3662	2.4037	2.6390		3.7162	1.0868	1.0924	1.0923	4.0378	4.0387	4.4193
C6	2.3662	1.4766	2.6390	2.4037	3.7162		4.4193	4.0387	4.0378	1.0923	1.0924	1.0868
H7	2.0532	3.2350	2.4445	3.6971	1.0868	4.4193		1.8067	1.8072	4.5970	4.5980	5.2548
H8	2.1090	2.6505	3.1070	2.6044	1.0924	4.0387	1.8067		1.7718	4.2488	4.6041	4.5980
H9	2.1089	2.6492	3.1084	2.6014	1.0923	4.0378	1.8072	1.7718		4.6026	4.2488	4.5970
H10	2.6492	2.1089	2.6014	3.1084	4.0378	1.0923	4.5970	4.2488	4.6026		1.7718	1.8072
H11	2.6505	2.1090	2.6044	3.1070	4.0387	1.0924	4.5980	4.6041	4.2488	1.7718		1.8067
H12	3.2350	2.0532	3.6971	2.4445	4.4193	1.0868	5.2548	4.5980	4.5970	1.8072	1.8067

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	119.170	N1	N2	C6	112.213
N1	C5	H7	109.215	N1	C5	H8	104.109
N1	C5	H9	108.224	N2	N1	O3	119.170
N2	N1	C5	112.213	N2	C6	H10	108.224
N2	C6	H11	104.109	N2	C6	H12	109.215
O3	N1	C5	122.528	O4	N2	C6	122.528
H7	C5	H8	112.920	H7	C5	H9	110.695
H8	C5	H9	111.360	H10	C6	H11	111.360
H10	C6	H12	110.695	H11	C6	H12	112.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	0.195
2	N	0.195
3	O	-0.379
4	O	-0.379
5	C	-0.136
6	C	-0.136
7	H	0.105
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.105

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	-28.379	5.068	-1.284
y	5.068	-41.427	4.744
z	-1.284	4.744	-36.973

Traceless
	x	y	z
x	10.821	5.068	-1.284
y	5.068	-8.751	4.744
z	-1.284	4.744	-2.070

Polar
3z²-r²	-4.140
x²-y²	13.048
xy	5.068
xz	-1.284
yz	4.744

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

	x	y	z
x	9.334	-0.214	1.021
y	-0.214	8.320	-1.646
z	1.021	-1.646	6.236

<r²> (average value of r²) Å²

<r²>	151.475
(<r²>)^1/2	12.308

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

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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