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	hartrees
Energy at 0K	-261.844272
Energy at 298.15K
HF Energy	-261.844272
Nuclear repulsion energy	160.819245

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	3368	3212	4.95	91.71	0.10	0.17
2	A₁	1458	1390	13.76	19.83	0.40	0.57
3	A₁	1345	1282	7.10	14.62	0.19	0.32
4	A₁	1086	1036	0.23	4.87	0.32	0.49
5	A₁	983	938	3.30	3.99	0.56	0.72
6	A₁	839	800	22.93	12.06	0.14	0.25
7	A₂	951	907	0.00	2.64	0.75	0.86
8	A₂	659	628	0.00	0.16	0.75	0.86
9	B₁	893	852	52.38	0.64	0.75	0.86
10	B₁	619	590	1.02	0.76	0.75	0.86
11	B₂	3352	3197	0.56	54.73	0.75	0.86
12	B₂	1591	1517	3.50	0.22	0.75	0.86
13	B₂	1227	1170	10.80	0.88	0.75	0.86
14	B₂	972	927	12.93	5.82	0.75	0.86
15	B₂	708	675	0.59	0.57	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.155
N2	1.164	0.346
N3	-1.164	0.346
C4	0.713	-0.887
C5	-0.713	-0.887
H6	1.386	-1.723
H7	-1.386	-1.723

	O1	N2	N3	C4	C5	H6	H7
O1		1.4178	1.4178	2.1631	2.1631	3.1952	3.1952
N2	1.4178		2.3281	1.3130	2.2456	2.0813	3.2844
N3	1.4178	2.3281		2.2456	1.3130	3.2844	2.0813
C4	2.1631	1.3130	2.2456		1.4256	1.0740	2.2597
C5	2.1631	2.2456	1.3130	1.4256		2.2597	1.0740
H6	3.1952	2.0813	3.2844	1.0740	2.2597		2.7729
H7	3.1952	3.2844	2.0813	2.2597	1.0740	2.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.709	O1	N3	C5	104.709
N2	O1	N3	110.379	N2	C4	C5	110.102
N2	C4	H6	121.050	N3	C5	C4	110.102
N3	C5	H7	121.050	C4	C5	H7	128.848
C5	C4	H6	128.848

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B1B95/6-31G

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	-0.269
2	N	-0.078
3	N	-0.078
4	C	-0.024
5	C	-0.024
6	H	0.237
7	H	0.237

	x	y	z	Total
	0.000	0.000	-4.126	4.126
CHELPG
AIM
ESP

<r²>	74.325
(<r²>)^1/2	8.621

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)