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	hartrees
Energy at 0K	-261.971295
Energy at 298.15K
HF Energy	-261.971295
Nuclear repulsion energy	164.611891

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	3314	3314	2.95	95.94	0.10	0.19
2	A₁	1509	1509	10.47	20.30	0.27	0.42
3	A₁	1376	1376	5.44	12.15	0.16	0.27
4	A₁	1092	1092	31.64	6.79	0.38	0.55
5	A₁	1057	1057	0.26	5.91	0.27	0.43
6	A₁	947	947	23.21	3.23	0.11	0.21
7	A₂	922	922	0.00	1.80	0.75	0.86
8	A₂	670	670	0.00	0.27	0.75	0.86
9	B₁	872	872	36.27	0.65	0.75	0.86
10	B₁	673	673	0.84	0.47	0.75	0.86
11	B₂	3300	3300	1.09	56.82	0.75	0.86
12	B₂	1641	1641	0.02	0.09	0.75	0.86
13	B₂	1199	1199	4.20	0.69	0.75	0.86
14	B₂	1006	1006	0.10	1.04	0.75	0.86
15	B₂	977	977	25.90	4.54	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.112
N2	1.117	0.360
N3	-1.117	0.360
C4	0.712	-0.878
C5	-0.712	-0.878
H6	1.421	-1.699
H7	-1.421	-1.699

	O1	N2	N3	C4	C5	H6	H7
O1		1.3470	1.3470	2.1132	2.1132	3.1501	3.1501
N2	1.3470		2.2347	1.3019	2.2088	2.0813	3.2686
N3	1.3470	2.2347		2.2088	1.3019	3.2686	2.0813
C4	2.1132	1.3019	2.2088		1.4248	1.0852	2.2864
C5	2.1132	2.2088	1.3019	1.4248		2.2864	1.0852
H6	3.1501	2.0813	3.2686	1.0852	2.2864		2.8424
H7	3.1501	3.2686	2.0813	2.2864	1.0852	2.8424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.825	O1	N3	C5	105.825
N2	O1	N3	112.103	N2	C4	C5	108.123
N2	C4	H6	121.099	N3	C5	C4	108.123
N3	C5	H7	121.099	C4	C5	H7	130.779
C5	C4	H6	130.779

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/cc-pVDZ

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	-0.093
2	N	-0.049
3	N	-0.049
4	C	0.045
5	C	0.045
6	H	0.050
7	H	0.050

	x	y	z	Total
	0.000	0.000	-3.259	3.259
CHELPG
AIM
ESP

<r²>	71.584
(<r²>)^1/2	8.461

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)