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	hartrees
Energy at 0K	-260.569514
Energy at 298.15K
HF Energy	-260.569514
Nuclear repulsion energy	166.696407

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	3453	3135	0.40	85.76	0.10	0.19
2	A₁	1664	1511	7.56	26.07	0.20	0.34
3	A₁	1474	1339	6.19	12.58	0.23	0.38
4	A₁	1165	1058	45.45	6.50	0.40	0.57
5	A₁	1109	1007	0.26	2.54	0.21	0.35
6	A₁	1006	914	39.13	3.99	0.12	0.21
7	A₂	1025	931	0.00	2.36	0.75	0.86
8	A₂	717	651	0.00	0.09	0.75	0.86
9	B₁	967	878	33.96	0.09	0.75	0.86
10	B₁	701	637	1.12	0.95	0.75	0.86
11	B₂	3438	3122	0.03	52.87	0.75	0.86
12	B₂	1807	1641	0.00	0.70	0.75	0.86
13	B₂	1321	1199	2.80	1.00	0.75	0.86
14	B₂	1132	1028	0.37	0.48	0.75	0.86
15	B₂	1057	959	32.00	5.05	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.098
N2	1.099	0.354
N3	-1.099	0.354
C4	0.715	-0.864
C5	-0.715	-0.864
H6	1.416	-1.681
H7	-1.416	-1.681

	O1	N2	N3	C4	C5	H6	H7
O1		1.3277	1.3277	2.0883	2.0883	3.1186	3.1186
N2	1.3277		2.1990	1.2769	2.1856	2.0587	3.2353
N3	1.3277	2.1990		2.1856	1.2769	3.2353	2.0587
C4	2.0883	1.2769	2.1856		1.4308	1.0760	2.2827
C5	2.0883	2.1856	1.2769	1.4308		2.2827	1.0760
H6	3.1186	2.0587	3.2353	1.0760	2.2827		2.8325
H7	3.1186	3.2353	2.0587	2.2827	1.0760	2.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.586	O1	N3	C5	106.586
N2	O1	N3	111.816	N2	C4	C5	107.506
N2	C4	H6	121.851	N3	C5	C4	107.506
N3	C5	H7	121.851	C4	C5	H7	130.643
C5	C4	H6	130.643

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/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	-0.166
2	N	-0.047
3	N	-0.047
4	C	0.064
5	C	0.064
6	H	0.066
7	H	0.066

	x	y	z	Total
	0.000	0.000	-3.726	3.726
CHELPG
AIM
ESP

<r²>	70.495
(<r²>)^1/2	8.396

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)