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	hartrees
Energy at 0K	-262.050227
Energy at 298.15K
HF Energy	-262.050227
Nuclear repulsion energy	165.217563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3299	3162	0.46	104.85	0.08	0.15
2	A₁	1486	1424	12.63	21.02	0.20	0.33
3	A₁	1370	1313	4.08	22.94	0.04	0.08
4	A₁	1074	1029	15.10	3.02	0.70	0.82
5	A₁	1066	1022	11.69	10.69	0.06	0.11
6	A₁	931	892	18.82	4.00	0.10	0.19
7	A₂	929	891	0.00	0.07	0.75	0.86
8	A₂	668	640	0.00	0.10	0.75	0.86
9	B₁	876	840	39.19	0.04	0.75	0.86
10	B₁	667	640	1.64	0.30	0.75	0.86
11	B₂	3285	3148	0.20	55.97	0.75	0.86
12	B₂	1615	1548	0.00	0.07	0.75	0.86
13	B₂	1209	1159	3.68	0.56	0.75	0.86
14	B₂	975	934	17.31	2.75	0.75	0.86
15	B₂	937	898	7.46	0.02	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.112
N2	1.116	0.355
N3	-1.116	0.355
C4	0.705	-0.874
C5	-0.705	-0.874
H6	1.402	-1.691
H7	-1.402	-1.691

	O1	N2	N3	C4	C5	H6	H7
O1		1.3487	1.3487	2.1075	2.1075	3.1346	3.1346
N2	1.3487		2.2314	1.2949	2.1966	2.0658	3.2441
N3	1.3487	2.2314		2.1966	1.2949	3.2441	2.0658
C4	2.1075	1.2949	2.1966		1.4109	1.0741	2.2604
C5	2.1075	2.1966	1.2949	1.4109		2.2604	1.0741
H6	3.1346	2.0658	3.2441	1.0741	2.2604		2.8039
H7	3.1346	3.2441	2.0658	2.2604	1.0741	2.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.712	O1	N3	C5	105.712
N2	O1	N3	111.634	N2	C4	C5	108.471
N2	C4	H6	121.105	N3	C5	C4	108.471
N3	C5	H7	121.105	C4	C5	H7	130.424
C5	C4	H6	130.424

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.067
2	N	-0.397
3	N	-0.397
4	C	-0.200
5	C	-0.200
6	H	0.630
7	H	0.630

	x	y	z	Total
	0.000	0.000	-3.299	3.299
CHELPG
AIM
ESP

<r²>	71.243
(<r²>)^1/2	8.441

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)