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	hartrees
Energy at 0K	-262.007697
Energy at 298.15K
HF Energy	-262.007697
Nuclear repulsion energy	164.297427

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	3282	3161	0.57	91.61	0.11	0.20
2	A₁	1468	1414	11.88	19.36	0.31	0.47
3	A₁	1354	1304	4.55	14.52	0.12	0.22
4	A₁	1066	1027	12.56	4.55	0.74	0.85
5	A₁	1055	1016	9.04	7.11	0.12	0.21
6	A₁	922	888	25.02	5.57	0.14	0.25
7	A₂	908	874	0.00	1.03	0.75	0.86
8	A₂	662	638	0.00	0.13	0.75	0.86
9	B₁	863	831	41.08	0.15	0.75	0.86
10	B₁	663	638	1.15	0.50	0.75	0.86
11	B₂	3268	3147	0.27	54.60	0.75	0.86
12	B₂	1595	1536	0.02	0.05	0.75	0.86
13	B₂	1197	1153	5.79	0.66	0.75	0.86
14	B₂	975	939	19.01	5.23	0.75	0.86
15	B₂	896	863	6.09	0.12	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.117
N2	1.124	0.356
N3	-1.124	0.356
C4	0.709	-0.878
C5	-0.709	-0.878
H6	1.408	-1.700
H7	-1.408	-1.700

	O1	N2	N3	C4	C5	H6	H7
O1		1.3572	1.3572	2.1171	2.1171	3.1491	3.1491
N2	1.3572		2.2477	1.3019	2.2095	2.0756	3.2614
N3	1.3572	2.2477		2.2095	1.3019	3.2614	2.0756
C4	2.1171	1.3019	2.2095		1.4178	1.0790	2.2707
C5	2.1171	2.2095	1.3019	1.4178		2.2707	1.0790
H6	3.1491	2.0756	3.2614	1.0790	2.2707		2.8155
H7	3.1491	3.2614	2.0756	2.2707	1.0790	2.8155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.512	O1	N3	C5	105.512
N2	O1	N3	111.803	N2	C4	C5	108.586
N2	C4	H6	121.047	N3	C5	C4	108.586
N3	C5	H7	121.047	C4	C5	H7	130.367
C5	C4	H6	130.367

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3PW91/6-311G**

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	-0.111
2	N	-0.086
3	N	-0.086
4	C	-0.006
5	C	-0.006
6	H	0.148
7	H	0.148

	x	y	z	Total
	0.000	0.000	-3.404	3.404
CHELPG
AIM
ESP

<r²>	71.797
(<r²>)^1/2	8.473

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)