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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-339.776339
Energy at 298.15K	-339.785356
HF Energy	-339.776339
Nuclear repulsion energy	259.539552

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3196	3076	0.00
2	A_g	3065	2951	0.00
3	A_g	1554	1496	0.00
4	A_g	1460	1406	0.00
5	A_g	1430	1377	0.00
6	A_g	1396	1344	0.00
7	A_g	1107	1066	0.00
8	A_g	789	759	0.00
9	A_g	622	599	0.00
10	A_g	409	394	0.00
11	A_u	3132	3015	7.29
12	A_u	1467	1413	25.86
13	A_u	1132	1089	0.00
14	A_u	337	325	5.81
15	A_u	184	177	12.98
16	A_u	112	108	3.55
17	B_g	3131	3014	0.00
18	B_g	1465	1410	0.00
19	B_g	1109	1067	0.00
20	B_g	515	496	0.00
21	B_g	147	141	0.00
22	B_u	3197	3077	0.51
23	B_u	3066	2951	9.51
24	B_u	1480	1424	0.36
25	B_u	1433	1380	14.69
26	B_u	1328	1279	364.90
27	B_u	1149	1106	81.17
28	B_u	953	917	38.66
29	B_u	550	529	39.37
30	B_u	299	287	23.55

Unscaled Zero Point Vibrational Energy (zpe) 20606.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19835.6 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 B3LYP/Def2TZVPP

A	B	C
0.17582	0.13122	0.07730

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.062	0.649	0.000
N2	0.062	-0.649	0.000
O3	-1.187	1.237	0.000
O4	1.187	-1.237	0.000
C5	1.187	1.401	0.000
C6	-1.187	-1.401	0.000
H7	0.891	2.444	0.000
H8	1.770	1.151	0.886
H9	1.770	1.151	-0.886
H10	-0.891	-2.444	0.000
H11	-1.770	-1.151	0.886
H12	-1.770	-1.151	-0.886

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3043	1.2696	2.2630	1.4585	2.3388	2.0324	2.0961	2.0961	3.2022	2.6347	2.6347
N2	1.3043		2.2630	1.2696	2.3388	1.4585	3.2022	2.6347	2.6347	2.0324	2.0961	2.0961
O3	1.2696	2.2630		3.4300	2.3804	2.6387	2.4033	3.0882	3.0882	3.6933	2.6134	2.6134
O4	2.2630	1.2696	3.4300		2.6387	2.3804	3.6933	2.6134	2.6134	2.4033	3.0882	3.0882
C5	1.4585	2.3388	2.3804	2.6387		3.6733	1.0840	1.0896	1.0896	4.3710	4.0055	4.0055
C6	2.3388	1.4585	2.6387	2.3804	3.6733		4.3710	4.0055	4.0055	1.0840	1.0896	1.0896
H7	2.0324	3.2022	2.4033	3.6933	1.0840	4.3710		1.7969	1.7969	5.2027	4.5596	4.5596
H8	2.0961	2.6347	3.0882	2.6134	1.0896	4.0055	1.7969		1.7727	4.5596	4.2222	4.5793
H9	2.0961	2.6347	3.0882	2.6134	1.0896	4.0055	1.7969	1.7727		4.5596	4.5793	4.2222
H10	3.2022	2.0324	3.6933	2.4033	4.3710	1.0840	5.2027	4.5596	4.5596		1.7969	1.7969
H11	2.6347	2.0961	2.6134	3.0882	4.0055	1.0896	4.5596	4.2222	4.5793	1.7969		1.7727
H12	2.6347	2.0961	2.6134	3.0882	4.0055	1.0896	4.5596	4.5793	4.2222	1.7969	1.7727

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	123.090	N1	N2	C6	115.556
N1	C5	H7	105.183	N1	C5	H8	109.848
N1	C5	H9	109.848	N2	N1	O3	123.090
N2	N1	C5	115.556	N2	C6	H10	105.183
N2	C6	H11	109.848	N2	C6	H12	109.848
O3	N1	C5	121.353	O4	N2	C6	121.353
H7	C5	H8	111.520	H7	C5	H9	111.520
H8	C5	H9	108.872	H10	C6	H11	111.520
H10	C6	H12	111.520	H11	C6	H12	108.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	0.231
2	N	0.231
3	O	-0.445
4	O	-0.445
5	C	-0.199
6	C	-0.199
7	H	0.136
8	H	0.139
9	H	0.139
10	H	0.136
11	H	0.139
12	H	0.139

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	-37.911	10.439	0.000
y	10.439	-35.779	0.000
z	0.000	0.000	-34.644

Traceless
	x	y	z
x	-2.699	10.439	0.000
y	10.439	0.498	0.000
z	0.000	0.000	2.201

Polar
3z²-r²	4.403
x²-y²	-2.132
xy	10.439
xz	0.000
yz	0.000

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

	x	y	z
x	8.641	-0.589	0.000
y	-0.589	10.064	0.000
z	0.000	0.000	5.318

<r²> (average value of r²) Å²

<r²>	150.399
(<r²>)^1/2	12.264

Conformer 2 (CI)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-339.776336
Energy at 298.15K	-339.785356
HF Energy	-339.776336
Nuclear repulsion energy	259.532606

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3197	3077	0.00
2	A_g	3132	3014	0.00
3	A_g	3065	2951	0.00
4	A_g	1555	1497	0.00
5	A_g	1465	1410	0.00
6	A_g	1460	1405	0.00
7	A_g	1430	1377	0.00
8	A_g	1393	1341	0.00
9	A_g	1107	1066	0.00
10	A_g	1107	1065	0.00
11	A_g	788	758	0.00
12	A_g	622	599	0.00
13	A_g	513	494	0.00
14	A_g	408	393	0.00
15	A_g	150	144	0.00
16	A_u	3198	3078	0.52
17	A_u	3132	3015	7.29
18	A_u	3066	2951	9.52
19	A_u	1480	1425	0.35
20	A_u	1467	1412	25.86
21	A_u	1431	1378	16.41
22	A_u	1330	1280	364.81
23	A_u	1148	1105	81.65
24	A_u	1131	1088	0.01
25	A_u	951	916	37.79
26	A_u	549	529	39.34
27	A_u	336	323	5.98
28	A_u	298	287	23.44
29	A_u	184	177	12.25
30	A_u	115	110	4.07

Unscaled Zero Point Vibrational Energy (zpe) 20602.5 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19832.0 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 B3LYP/Def2TZVPP

A	B	C
0.17579	0.13122	0.07729

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.641	0.359	0.131
N2	0.641	-0.359	-0.131
O3	-0.694	1.618	-0.083
O4	0.694	-1.618	0.083
C5	-1.831	-0.544	-0.008
C6	1.831	0.544	0.008
H7	-2.387	-0.276	-0.912
H8	-1.394	-1.552	-0.058
H9	-2.457	-0.426	0.881
H10	2.457	0.426	-0.881
H11	1.394	1.552	0.058
H12	2.387	0.276	0.912

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.4925	1.2775	2.3864	1.5008	2.4817	2.1307	2.0630	2.1163	3.2597	2.3595	3.1278
N2	1.4925		2.3864	1.2775	2.4817	1.5008	3.1278	2.3595	3.2597	2.1163	2.0630	2.1307
O3	1.2775	2.3864		3.5251	2.4437	2.7457	2.6717	3.2461	2.8657	3.4629	2.0941	3.5049
O4	2.3864	1.2775	3.5251		2.7457	2.4437	3.5049	2.0941	3.4629	2.8657	3.2461	2.6717
C5	1.5008	2.4817	2.4437	2.7457		3.8204	1.0947	1.0996	1.0938	4.4824	3.8468	4.3942
C6	2.4817	1.5008	2.7457	2.4437	3.8204		4.3942	3.8468	4.4824	1.0938	1.0996	1.0947
H7	2.1307	3.1278	2.6717	3.5049	1.0947	4.3942		1.8285	1.8007	4.8946	4.3099	5.1399
H8	2.0630	2.3595	3.2461	2.0941	1.0996	3.8468	1.8285		1.8113	4.4067	4.1735	4.3099
H9	2.1163	3.2597	2.8657	3.4629	1.0938	4.4824	1.8007	1.8113		5.2898	4.4067	4.8946
H10	3.2597	2.1163	3.4629	2.8657	4.4824	1.0938	4.8946	4.4067	5.2898		1.8113	1.8007
H11	2.3595	2.0630	2.0941	3.2461	3.8468	1.0996	4.3099	4.1735	4.4067	1.8113		1.8285
H12	3.1278	2.1307	3.5049	2.6717	4.3942	1.0947	5.1399	4.3099	4.8946	1.8007	1.8285

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	118.764	N1	N2	C6	112.008
N1	C5	H7	109.359	N1	C5	H8	103.927
N1	C5	H9	108.277	N2	N1	O3	118.764
N2	N1	C5	112.008	N2	C6	H10	108.277
N2	C6	H11	103.927	N2	C6	H12	109.359
O3	N1	C5	122.976	O4	N2	C6	122.976
H7	C5	H8	112.885	H7	C5	H9	110.735
H8	C5	H9	111.337	H10	C6	H11	111.337
H10	C6	H12	110.735	H11	C6	H12	112.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	0.231
2	N	0.231
3	O	-0.445
4	O	-0.445
5	C	-0.199
6	C	-0.199
7	H	0.136
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.136

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	-28.309	5.569	-1.454
y	5.569	-42.407	5.196
z	-1.454	5.196	-37.621

Traceless
	x	y	z
x	11.705	5.569	-1.454
y	5.569	-9.442	5.196
z	-1.454	5.196	-2.263

Polar
3z²-r²	-4.526
x²-y²	14.099
xy	5.569
xz	-1.454
yz	5.196

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

	x	y	z
x	9.193	-0.460	1.088
y	-0.460	8.412	-1.683
z	1.088	-1.683	6.419

<r²> (average value of r²) Å²

<r²>	150.407
(<r²>)^1/2	12.264

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

using model chemistry: B3LYP/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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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