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	hartrees
Energy at 0K	-260.462010
Energy at 298.15K
HF Energy	-260.462010
Nuclear repulsion energy	159.307642

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	3345	3206	8.99	80.12	0.10	0.18
2	A₁	1411	1353	11.51	20.05	0.32	0.48
3	A₁	1325	1271	8.40	11.32	0.34	0.50
4	A₁	1045	1002	0.04	3.46	0.25	0.39
5	A₁	981	940	5.22	5.36	0.45	0.62
6	A₁	871	835	14.22	9.11	0.12	0.22
7	A₂	972	932	0.00	3.06	0.75	0.86
8	A₂	661	634	0.00	0.30	0.75	0.86
9	B₁	901	864	53.15	0.98	0.75	0.86
10	B₁	593	569	0.63	0.77	0.75	0.86
11	B₂	3330	3193	0.62	50.27	0.75	0.86
12	B₂	1564	1500	6.15	0.22	0.75	0.86
13	B₂	1225	1174	11.16	0.76	0.75	0.86
14	B₂	977	937	13.79	5.74	0.75	0.86
15	B₂	858	822	0.07	0.54	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.176
N2	1.181	0.338
N3	-1.181	0.338
C4	0.720	-0.889
C5	-0.720	-0.889
H6	1.380	-1.737
H7	-1.380	-1.737

	O1	N2	N3	C4	C5	H6	H7
O1		1.4477	1.4477	2.1860	2.1860	3.2227	3.2227
N2	1.4477		2.3614	1.3102	2.2617	2.0840	3.2956
N3	1.4477	2.3614		2.2617	1.3102	3.2956	2.0840
C4	2.1860	1.3102	2.2617		1.4392	1.0749	2.2645
C5	2.1860	2.2617	1.3102	1.4392		2.2645	1.0749
H6	3.2227	2.0840	3.2956	1.0749	2.2645		2.7602
H7	3.2227	3.2956	2.0840	2.2645	1.0749	2.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.753	O1	N3	C5	104.753
N2	O1	N3	109.285	N2	C4	C5	110.605
N2	C4	H6	121.482	N3	C5	C4	110.605
N3	C5	H7	121.482	C4	C5	H7	127.914
C5	C4	H6	127.914

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	O	-0.216
2	N	-0.167
3	N	-0.167
4	C	-0.005
5	C	-0.005
6	H	0.280
7	H	0.280

	x	y	z	Total
	0.000	0.000	-3.991	3.991
CHELPG
AIM
ESP

<r²>	75.342
(<r²>)^1/2	8.680

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)