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	hartrees
Energy at 0K	-260.265833
Energy at 298.15K
HF Energy	-260.067166
Nuclear repulsion energy	157.674479

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	3327	3327	4.15	86.77	0.10	0.19
2	A₁	1352	1352	23.79	14.36	0.71	0.83
3	A₁	1265	1265	0.11	14.62	0.13	0.23
4	A₁	1057	1057	0.09	5.09	0.23	0.38
5	A₁	937	937	1.59	4.54	0.54	0.70
6	A₁	822	822	7.11	11.08	0.12	0.22
7	A₂	928	928	0.00	2.39	0.75	0.86
8	A₂	649	649	0.00	0.43	0.75	0.86
9	B₁	874	874	51.34	1.27	0.75	0.86
10	B₁	583	583	0.80	0.56	0.75	0.86
11	B₂	3310	3310	0.06	54.61	0.75	0.86
12	B₂	1475	1475	8.34	0.00	0.75	0.86
13	B₂	1202	1202	8.95	0.67	0.75	0.86
14	B₂	960	960	13.07	5.12	0.75	0.86
15	B₂	725	725	0.38	0.57	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.193
N2	1.201	0.336
N3	-1.201	0.336
C4	0.714	-0.897
C5	-0.714	-0.897
H6	1.369	-1.749
H7	-1.369	-1.749

	O1	N2	N3	C4	C5	H6	H7
O1		1.4751	1.4751	2.2086	2.2086	3.2453	3.2453
N2	1.4751		2.4013	1.3256	2.2776	2.0922	3.3096
N3	1.4751	2.4013		2.2776	1.3256	3.3096	2.0922
C4	2.2086	1.3256	2.2776		1.4285	1.0749	2.2511
C5	2.2086	2.2776	1.3256	1.4285		2.2511	1.0749
H6	3.2453	2.0922	3.3096	1.0749	2.2511		2.7386
H7	3.2453	3.3096	2.0922	2.2511	1.0749	2.7386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	103.987	O1	N3	C5	103.987
N2	O1	N3	108.973	N2	C4	C5	111.527
N2	C4	H6	120.931	N3	C5	C4	111.527
N3	C5	H7	120.931	C4	C5	H7	127.542
C5	C4	H6	127.542

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)