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 HF/Def2TZVPP

	hartrees
Energy at 0K	-337.799550
Energy at 298.15K	-337.809071
HF Energy	-337.799550
Nuclear repulsion energy	263.964450

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3354	3040	0.00
2	A_g	3222	2921	0.00
3	A_g	1833	1661	0.00
4	A_g	1627	1475	0.00
5	A_g	1578	1430	0.00
6	A_g	1547	1403	0.00
7	A_g	1214	1100	0.00
8	A_g	871	789	0.00
9	A_g	681	617	0.00
10	A_g	450	408	0.00
11	A_u	3298	2989	8.07
12	A_u	1593	1444	25.05
13	A_u	1245	1129	0.11
14	A_u	409	370	11.92
15	A_u	209	190	17.69
16	A_u	130	118	4.05
17	B_g	3297	2989	0.00
18	B_g	1592	1443	0.00
19	B_g	1235	1119	0.00
20	B_g	656	595	0.00
21	B_g	165	150	0.00
22	B_u	3355	3041	1.75
23	B_u	3222	2920	15.35
24	B_u	1593	1444	2.28
25	B_u	1558	1412	2.65
26	B_u	1366	1238	312.54
27	B_u	1176	1066	468.39
28	B_u	1025	929	194.38
29	B_u	587	532	73.34
30	B_u	334	303	26.63

Unscaled Zero Point Vibrational Energy (zpe) 22210.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20131.5 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 HF/Def2TZVPP

A	B	C
0.18241	0.13538	0.07999

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.055	0.622	0.000
N2	0.055	-0.622	0.000
O3	-1.176	1.184	0.000
O4	1.176	-1.184	0.000
C5	1.176	1.398	0.000
C6	-1.176	-1.398	0.000
H7	0.871	2.433	0.000
H8	1.756	1.158	0.883
H9	1.756	1.158	-0.883
H10	-0.871	-2.433	0.000
H11	-1.756	-1.158	0.883
H12	-1.756	-1.158	-0.883

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2495	1.2544	2.1865	1.4555	2.3108	2.0339	2.0852	2.0852	3.1625	2.6160	2.6160
N2	1.2495		2.1865	1.2544	2.3108	1.4555	3.1625	2.6160	2.6160	2.0339	2.0852	2.0852
O3	1.2544	2.1865		3.3388	2.3625	2.5827	2.3982	3.0630	3.0630	3.6304	2.5696	2.5696
O4	2.1865	1.2544	3.3388		2.5827	2.3625	3.6304	2.5696	2.5696	2.3982	3.0630	3.0630
C5	1.4555	2.3108	2.3625	2.5827		3.6546	1.0790	1.0833	1.0833	4.3441	3.9894	3.9894
C6	2.3108	1.4555	2.5827	2.3625	3.6546		4.3441	3.9894	3.9894	1.0790	1.0833	1.0833
H7	2.0339	3.1625	2.3982	3.6304	1.0790	4.3441		1.7859	1.7859	5.1687	4.5364	4.5364
H8	2.0852	2.6160	3.0630	2.5696	1.0833	3.9894	1.7859		1.7657	4.5364	4.2076	4.5631
H9	2.0852	2.6160	3.0630	2.5696	1.0833	3.9894	1.7859	1.7657		4.5364	4.5631	4.2076
H10	3.1625	2.0339	3.6304	2.3982	4.3441	1.0790	5.1687	4.5364	4.5364		1.7859	1.7859
H11	2.6160	2.0852	2.5696	3.0630	3.9894	1.0833	4.5364	4.2076	4.5631	1.7859		1.7657
H12	2.6160	2.0852	2.5696	3.0630	3.9894	1.0833	4.5364	4.5631	4.2076	1.7859	1.7657

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	121.679	N1	N2	C6	117.161
N1	C5	H7	105.774	N1	C5	H8	109.558
N1	C5	H9	109.558	N2	N1	O3	121.679
N2	N1	C5	117.161	N2	C6	H10	105.774
N2	C6	H11	109.558	N2	C6	H12	109.558
O3	N1	C5	121.160	O4	N2	C6	121.160
H7	C5	H8	111.364	H7	C5	H9	111.364
H8	C5	H9	109.160	H10	C6	H11	111.364
H10	C6	H12	111.364	H11	C6	H12	109.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	0.326
2	N	0.326
3	O	-0.577
4	O	-0.577
5	C	-0.111
6	C	-0.111
7	H	0.129
8	H	0.116
9	H	0.116
10	H	0.129
11	H	0.116
12	H	0.116

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	-38.151	11.840	0.000
y	11.840	-35.592	0.000
z	0.000	0.000	-34.279

Traceless
	x	y	z
x	-3.215	11.840	0.000
y	11.840	0.623	0.000
z	0.000	0.000	2.592

Polar
3z²-r²	5.184
x²-y²	-2.559
xy	11.840
xz	0.000
yz	0.000

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

	x	y	z
x	7.533	-0.728	0.000
y	-0.728	9.586	0.000
z	0.000	0.000	4.929

<r²> (average value of r²) Å²

<r²>	146.281
(<r²>)^1/2	12.095

Conformer 2 (CI)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-337.799550
Energy at 298.15K	-337.809067
HF Energy	-337.799550
Nuclear repulsion energy	263.953267

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3354	3040	0.00
2	A_g	3298	2989	0.00
3	A_g	3223	2921	0.00
4	A_g	1832	1661	0.00
5	A_g	1627	1475	0.00
6	A_g	1592	1443	0.00
7	A_g	1578	1430	0.00
8	A_g	1547	1402	0.00
9	A_g	1235	1119	0.00
10	A_g	1214	1100	0.00
11	A_g	870	789	0.00
12	A_g	680	617	0.00
13	A_g	656	595	0.00
14	A_g	450	408	0.00
15	A_g	164	148	0.00
16	A_u	3354	3040	1.70
17	A_u	3299	2990	8.05
18	A_u	3222	2921	15.36
19	A_u	1593	1444	25.08
20	A_u	1593	1444	2.28
21	A_u	1558	1412	2.66
22	A_u	1366	1238	312.81
23	A_u	1245	1129	0.11
24	A_u	1175	1065	468.08
25	A_u	1025	929	194.55
26	A_u	587	532	73.33
27	A_u	409	370	11.91
28	A_u	334	303	26.63
29	A_u	209	189	17.89
30	A_u	129	117	3.87

Unscaled Zero Point Vibrational Energy (zpe) 22209.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20130.3 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 HF/Def2TZVPP

A	B	C
0.18244	0.13534	0.07998

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.620	0.361	0.139
N2	0.620	-0.361	-0.139
O3	-0.656	1.614	-0.083
O4	0.656	-1.614	0.083
C5	-1.811	-0.542	-0.008
C6	1.811	0.542	0.008
H7	-2.365	-0.280	-0.913
H8	-1.359	-1.541	-0.057
H9	-2.436	-0.427	0.881
H10	2.436	0.427	-0.881
H11	1.359	1.541	0.057
H12	2.365	0.280	0.913

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.4610	1.2732	2.3513	1.5021	2.4414	2.1368	2.0501	2.1142	3.2224	2.3059	3.0847
N2	1.4610		2.3513	1.2732	2.4414	1.5021	3.0847	2.3059	3.2224	2.1142	2.0501	2.1368
O3	1.2732	2.3513		3.4878	2.4473	2.6912	2.6834	3.2328	2.8748	3.4066	2.0209	3.4489
O4	2.3513	1.2732	3.4878		2.6912	2.4473	3.4489	2.0209	3.4066	2.8748	3.2328	2.6834
C5	1.5021	2.4414	2.4473	2.6912		3.7814	1.0933	1.0978	1.0924	4.4433	3.7944	4.3552
C6	2.4414	1.5021	2.6912	2.4473	3.7814		4.3552	3.7944	4.4433	1.0924	1.0978	1.0933
H7	2.1368	3.0847	2.6834	3.4489	1.0933	4.3552		1.8265	1.8016	4.8533	4.2580	5.1017
H8	2.0501	2.3059	3.2328	2.0209	1.0978	3.7944	1.8265		1.8111	4.3543	4.1117	4.2580
H9	2.1142	3.2224	2.8748	3.4066	1.0924	4.4433	1.8016	1.8111		5.2510	4.3543	4.8533
H10	3.2224	2.1142	3.4066	2.8748	4.4433	1.0924	4.8533	4.3543	5.2510		1.8111	1.8016
H11	2.3059	2.0501	2.0209	3.2328	3.7944	1.0978	4.2580	4.1117	4.3543	1.8111		1.8265
H12	3.0847	2.1368	3.4489	2.6834	4.3552	1.0933	5.1017	4.2580	4.8533	1.8016	1.8265

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	118.462	N1	N2	C6	110.949
N1	C5	H7	109.825	N1	C5	H8	102.988
N1	C5	H9	108.104	N2	N1	O3	118.462
N2	N1	C5	110.949	N2	C6	H10	108.104
N2	C6	H11	102.988	N2	C6	H12	109.825
O3	N1	C5	123.512	O4	N2	C6	123.512
H7	C5	H8	112.936	H7	C5	H9	111.028
H8	C5	H9	111.559	H10	C6	H11	111.559
H10	C6	H12	111.028	H11	C6	H12	112.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	0.326
2	N	0.326
3	O	-0.577
4	O	-0.577
5	C	-0.111
6	C	-0.111
7	H	0.129
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.129

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	-27.236	6.390	-1.782
y	6.390	-42.965	5.986
z	-1.782	5.986	-37.819

Traceless
	x	y	z
x	13.156	6.390	-1.782
y	6.390	-10.438	5.986
z	-1.782	5.986	-2.719

Polar
3z²-r²	-5.437
x²-y²	15.729
xy	6.390
xz	-1.782
yz	5.986

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

	x	y	z
x	8.520	-0.761	1.201
y	-0.761	7.527	-1.534
z	1.201	-1.534	6.002

<r²> (average value of r²) Å²

<r²>	146.296
(<r²>)^1/2	12.095

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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