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	hartrees
Energy at 0K	-261.980905
Energy at 298.15K
HF Energy	-261.980905
Nuclear repulsion energy	164.371429

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	3333	3161	0.47	89.93	0.10	0.18
2	A₁	1499	1422	10.71	17.96	0.36	0.53
3	A₁	1377	1306	3.97	13.20	0.16	0.27
4	A₁	1083	1027	3.35	4.97	0.55	0.71
5	A₁	1075	1020	21.27	7.56	0.18	0.30
6	A₁	941	893	20.19	5.04	0.12	0.22
7	A₂	911	864	0.00	2.03	0.75	0.86
8	A₂	667	633	0.00	0.28	0.75	0.86
9	B₁	869	824	36.96	0.87	0.75	0.86
10	B₁	667	632	0.89	0.69	0.75	0.86
11	B₂	3319	3147	0.03	55.88	0.75	0.86
12	B₂	1625	1541	0.10	0.11	0.75	0.86
13	B₂	1220	1157	4.66	0.67	0.75	0.86
14	B₂	981	930	14.52	5.21	0.75	0.86
15	B₂	950	901	11.46	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.116
N2	1.123	0.358
N3	-1.123	0.358
C4	0.708	-0.878
C5	-0.708	-0.878
H6	1.407	-1.700
H7	-1.407	-1.700

	O1	N2	N3	C4	C5	H6	H7
O1		1.3549	1.3549	2.1157	2.1157	3.1481	3.1481
N2	1.3549		2.2459	1.3032	2.2092	2.0776	3.2613
N3	1.3549	2.2459		2.2092	1.3032	3.2613	2.0776
C4	2.1157	1.3032	2.2092		1.4169	1.0791	2.2697
C5	2.1157	2.2092	1.3032	1.4169		2.2697	1.0791
H6	3.1481	2.0776	3.2613	1.0791	2.2697		2.8138
H7	3.1481	3.2613	2.0776	2.2697	1.0791	2.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.476	O1	N3	C5	105.476
N2	O1	N3	111.957	N2	C4	C5	108.546
N2	C4	H6	121.122	N3	C5	C4	108.546
N3	C5	H7	121.122	C4	C5	H7	130.333
C5	C4	H6	130.333

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: mPW1PW91/6-31G*

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	-0.199
2	N	-0.100
3	N	-0.100
4	C	-0.024
5	C	-0.024
6	H	0.223
7	H	0.223

	x	y	z	Total
	0.000	0.000	-3.346	3.346
CHELPG
AIM
ESP

<r²>	71.541
(<r²>)^1/2	8.458

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)