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	hartrees
Energy at 0K	-258.300846
Energy at 298.15K
HF Energy	-258.178865
Nuclear repulsion energy	156.996160

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	3553	3553	34.55	50.70	0.12	0.22
2	A₁	1435	1435	31.36	12.85	0.74	0.85
3	A₁	1299	1299	1.77	10.70	0.11	0.21
4	A₁	1115	1115	0.18	7.46	0.31	0.48
5	A₁	1059	1059	1.72	9.51	0.25	0.40
6	A₁	918	918	1.25	1.89	0.17	0.28
7	A₂	908	908	0.00	1.75	0.75	0.86
8	A₂	639	639	0.00	0.43	0.75	0.86
9	B₁	852	852	18.85	1.26	0.75	0.86
10	B₁	587	587	1.15	0.20	0.75	0.86
11	B₂	3533	3533	14.00	37.80	0.75	0.86
12	B₂	1543	1543	13.20	0.03	0.75	0.86
13	B₂	1217	1217	2.40	0.52	0.75	0.86
14	B₂	1031	1031	0.73	0.08	0.75	0.86
15	B₂	954	954	8.90	5.15	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.176
N2	1.191	0.369
N3	-1.191	0.369
C4	0.716	-0.920
C5	-0.716	-0.920
H6	1.404	-1.771
H7	-1.404	-1.771

	O1	N2	N3	C4	C5	H6	H7
O1		1.4391	1.4391	2.2147	2.2147	3.2651	3.2651
N2	1.4391		2.3826	1.3736	2.3014	2.1509	3.3644
N3	1.4391	2.3826		2.3014	1.3736	3.3644	2.1509
C4	2.2147	1.3736	2.3014		1.4312	1.0955	2.2848
C5	2.2147	2.3014	1.3736	1.4312		2.2848	1.0955
H6	3.2651	2.1509	3.3644	1.0955	2.2848		2.8090
H7	3.2651	3.3644	2.1509	2.2848	1.0955	2.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	103.862	O1	N3	C5	103.862
N2	O1	N3	111.749	N2	C4	C5	110.264
N2	C4	H6	120.769	N3	C5	C4	110.264
N3	C5	H7	120.769	C4	C5	H7	128.968
C5	C4	H6	128.968

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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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All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)