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	hartrees
Energy at 0K	-261.778788
Energy at 298.15K
HF Energy	-261.778788
Nuclear repulsion energy	164.828103

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	3308	3165	0.55	86.01	0.10	0.18
2	A₁	1485	1421	10.72	16.65	0.30	0.46
3	A₁	1370	1311	4.66	13.88	0.12	0.22
4	A₁	1087	1041	23.98	6.91	0.28	0.44
5	A₁	1075	1029	0.03	6.52	0.22	0.36
6	A₁	946	905	16.94	3.88	0.10	0.18
7	A₂	921	881	0.00	1.29	0.75	0.86
8	A₂	671	643	0.00	0.32	0.75	0.86
9	B₁	875	837	31.54	0.68	0.75	0.86
10	B₁	675	646	1.54	0.51	0.75	0.86
11	B₂	3293	3151	0.24	54.08	0.75	0.86
12	B₂	1611	1542	0.13	0.09	0.75	0.86
13	B₂	1208	1156	4.16	0.84	0.75	0.86
14	B₂	984	942	8.84	4.09	0.75	0.86
15	B₂	959	918	19.94	0.43	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.112
N2	1.117	0.359
N3	-1.117	0.359
C4	0.707	-0.877
C5	-0.707	-0.877
H6	1.409	-1.697
H7	-1.409	-1.697

	O1	N2	N3	C4	C5	H6	H7
O1		1.3474	1.3474	2.1117	2.1117	3.1431	3.1431
N2	1.3474		2.2340	1.3023	2.2037	2.0768	3.2569
N3	1.3474	2.2340		2.2037	1.3023	3.2569	2.0768
C4	2.1117	1.3023	2.2037		1.4147	1.0791	2.2695
C5	2.1117	2.2037	1.3023	1.4147		2.2695	1.0791
H6	3.1431	2.0768	3.2569	1.0791	2.2695		2.8176
H7	3.1431	3.2569	2.0768	2.2695	1.0791	2.8176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.668	O1	N3	C5	105.668
N2	O1	N3	111.995	N2	C4	C5	108.334
N2	C4	H6	121.120	N3	C5	C4	108.334
N3	C5	H7	121.120	C4	C5	H7	130.545
C5	C4	H6	130.545

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.169
2	N	-0.044
3	N	-0.044
4	C	-0.051
5	C	-0.051
6	H	0.180
7	H	0.180

	x	y	z	Total
	0.000	0.000	-3.163	3.163
CHELPG
AIM
ESP

<r²>	71.158
(<r²>)^1/2	8.436

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)