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 MP2/Def2TZVPP

	hartrees
Energy at 0K	-339.060326
Energy at 298.15K	-339.069214
HF Energy	-337.784337
Nuclear repulsion energy	259.159091

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3092	0.00
2	A_g	3102	2951	0.00
3	A_g	1594	1517	0.00
4	A_g	1482	1410	0.00
5	A_g	1431	1361	0.00
6	A_g	1303	1240	0.00
7	A_g	1108	1055	0.00
8	A_g	737	701	0.00
9	A_g	618	588	0.00
10	A_g	395	376	0.00
11	A_u	3187	3033	5.40
12	A_u	1480	1409	26.25
13	A_u	1136	1080	0.20
14	A_u	302	288	5.25
15	A_u	181	173	9.35
16	A_u	108	103	4.41
17	B_g	3187	3032	0.00
18	B_g	1478	1407	0.00
19	B_g	1108	1054	0.00
20	B_g	451	429	0.00
21	B_g	149	142	0.00
22	B_u	3250	3092	0.97
23	B_u	3102	2952	6.44
24	B_u	1616	1538	187.94
25	B_u	1489	1416	35.91
26	B_u	1433	1363	4.75
27	B_u	1190	1132	0.50
28	B_u	982	934	7.41
29	B_u	550	523	44.24
30	B_u	288	274	27.23

Unscaled Zero Point Vibrational Energy (zpe) 20842.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 19831.3 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 MP2/Def2TZVPP

A	B	C
0.17430	0.13146	0.07708

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.062	0.661	0.000
N2	0.062	-0.661	0.000
O3	-1.187	1.242	0.000
O4	1.187	-1.242	0.000
C5	1.187	1.405	0.000
C6	-1.187	-1.405	0.000
H7	0.897	2.449	0.000
H8	1.766	1.151	0.886
H9	1.766	1.151	-0.886
H10	-0.897	-2.449	0.000
H11	-1.766	-1.151	0.886
H12	-1.766	-1.151	-0.886

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3275	1.2664	2.2761	1.4536	2.3524	2.0290	2.0901	2.0901	3.2203	2.6411	2.6411
N2	1.3275		2.2761	1.2664	2.3524	1.4536	3.2203	2.6411	2.6411	2.0290	2.0901	2.0901
O3	1.2664	2.2761		3.4360	2.3794	2.6471	2.4080	3.0848	3.0848	3.7028	2.6172	2.6172
O4	2.2761	1.2664	3.4360		2.6471	2.3794	3.7028	2.6172	2.6172	2.4080	3.0848	3.0848
C5	1.4536	2.3524	2.3794	2.6471		3.6785	1.0839	1.0890	1.0890	4.3814	4.0053	4.0053
C6	2.3524	1.4536	2.6471	2.3794	3.6785		4.3814	4.0053	4.0053	1.0839	1.0890	1.0890
H7	2.0290	3.2203	2.4080	3.7028	1.0839	4.3814		1.7964	1.7964	5.2165	4.5653	4.5653
H8	2.0901	2.6411	3.0848	2.6172	1.0890	4.0053	1.7964		1.7727	4.5653	4.2170	4.5744
H9	2.0901	2.6411	3.0848	2.6172	1.0890	4.0053	1.7964	1.7727		4.5653	4.5744	4.2170
H10	3.2203	2.0290	3.7028	2.4080	4.3814	1.0839	5.2165	4.5653	4.5653		1.7964	1.7964
H11	2.6411	2.0901	2.6172	3.0848	4.0053	1.0890	4.5653	4.2170	4.5744	1.7964		1.7727
H12	2.6411	2.0901	2.6172	3.0848	4.0053	1.0890	4.5653	4.5744	4.2170	1.7964	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	122.660	N1	N2	C6	115.453
N1	C5	H7	105.257	N1	C5	H8	109.747
N1	C5	H9	109.747	N2	N1	O3	122.660
N2	N1	C5	115.453	N2	C6	H10	105.257
N2	C6	H11	109.747	N2	C6	H12	109.747
O3	N1	C5	121.888	O4	N2	C6	121.888
H7	C5	H8	111.532	H7	C5	H9	111.532
H8	C5	H9	108.965	H10	C6	H11	111.532
H10	C6	H12	111.532	H11	C6	H12	108.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CI)

Jump to S1C1

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-339.060326
Energy at 298.15K	-339.069211
HF Energy	-337.784267
Nuclear repulsion energy	259.148775

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3091	0.00
2	A_g	3187	3032	0.00
3	A_g	3102	2951	0.00
4	A_g	1594	1517	0.00
5	A_g	1482	1410	0.00
6	A_g	1478	1407	0.00
7	A_g	1431	1361	0.00
8	A_g	1303	1240	0.00
9	A_g	1108	1055	0.00
10	A_g	1108	1054	0.00
11	A_g	737	701	0.00
12	A_g	618	588	0.00
13	A_g	451	429	0.00
14	A_g	395	376	0.00
15	A_g	148	141	0.00
16	A_u	3249	3092	0.97
17	A_u	3187	3033	5.41
18	A_u	3102	2952	6.43
19	A_u	1616	1538	187.38
20	A_u	1489	1416	35.78
21	A_u	1480	1409	26.26
22	A_u	1433	1363	4.74
23	A_u	1190	1132	0.53
24	A_u	1136	1080	0.20
25	A_u	982	935	7.40
26	A_u	550	523	44.26
27	A_u	302	288	5.26
28	A_u	288	274	27.22
29	A_u	181	172	9.39
30	A_u	107	102	4.36

Unscaled Zero Point Vibrational Energy (zpe) 20841.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 19830.4 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 MP2/Def2TZVPP

A	B	C
0.17430	0.13144	0.07708

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.626	0.361	0.119
N2	0.626	-0.361	-0.119
O3	-0.658	1.622	-0.079
O4	0.658	-1.622	0.079
C5	-1.812	-0.543	-0.005
C6	1.812	0.543	0.005
H7	-2.361	-0.275	-0.910
H8	-1.361	-1.545	-0.055
H9	-2.439	-0.430	0.882
H10	2.439	0.430	-0.882
H11	1.361	1.545	0.055
H12	2.361	0.275	0.910

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.4654	1.2763	2.3629	1.4963	2.4474	2.1151	2.0504	2.1203	3.2253	2.3135	3.0908
N2	1.4654		2.3629	1.2763	2.4474	1.4963	3.0908	2.3135	3.2253	2.1203	2.0504	2.1151
O3	1.2763	2.3629		3.5039	2.4542	2.6964	2.6811	3.2440	2.8824	3.4139	2.0244	3.4501
O4	2.3629	1.2763	3.5039		2.6964	2.4542	3.4501	2.0244	3.4139	2.8824	3.2440	2.6811
C5	1.4963	2.4474	2.4542	2.6964		3.7828	1.0925	1.1002	1.0918	4.4483	3.7983	4.3491
C6	2.4474	1.4963	2.6964	2.4542	3.7828		4.3491	3.7983	4.4483	1.0918	1.1002	1.0925
H7	2.1151	3.0908	2.6811	3.4501	1.0925	4.3491		1.8290	1.8010	4.8512	4.2533	5.0898
H8	2.0504	2.3135	3.2440	2.0244	1.1002	3.7983	1.8290		1.8117	4.3618	4.1189	4.2533
H9	2.1203	3.2253	2.8824	3.4139	1.0918	4.4483	1.8010	1.8117		5.2582	4.3618	4.8512
H10	3.2253	2.1203	3.4139	2.8824	4.4483	1.0918	4.8512	4.3618	5.2582		1.8117	1.8010
H11	2.3135	2.0504	2.0244	3.2440	3.7983	1.1002	4.2533	4.1189	4.3618	1.8117		1.8290
H12	3.0908	2.1151	3.4501	2.6811	4.3491	1.0925	5.0898	4.2533	4.8512	1.8010	1.8290

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	118.884	N1	N2	C6	111.449
N1	C5	H7	108.571	N1	C5	H8	103.251
N1	C5	H9	109.018	N2	N1	O3	118.884
N2	N1	C5	111.449	N2	C6	H10	109.018
N2	C6	H11	103.251	N2	C6	H12	108.571
O3	N1	C5	124.346	O4	N2	C6	124.346
H7	C5	H8	113.050	H7	C5	H9	111.086
H8	C5	H9	111.478	H10	C6	H11	111.478
H10	C6	H12	111.086	H11	C6	H12	113.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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