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	hartrees
Energy at 0K	-258.594211
Energy at 298.15K
HF Energy	-258.594211
Nuclear repulsion energy	157.679652

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	3532	3126	40.66	49.92	0.12	0.22
2	A₁	1460	1293	28.77	12.46	0.70	0.82
3	A₁	1334	1181	0.03	10.93	0.09	0.16
4	A₁	1115	987	0.10	8.10	0.26	0.41
5	A₁	1076	952	3.88	8.95	0.35	0.52
6	A₁	927	821	1.92	1.40	0.17	0.29
7	A₂	910	806	0.00	1.76	0.75	0.86
8	A₂	641	567	0.00	0.41	0.75	0.86
9	B₁	853	755	22.27	1.26	0.75	0.86
10	B₁	590	522	1.15	0.25	0.75	0.86
11	B₂	3511	3107	15.97	37.93	0.75	0.86
12	B₂	1578	1396	14.77	0.00	0.75	0.86
13	B₂	1220	1079	3.43	0.72	0.75	0.86
14	B₂	1039	919	1.11	0.02	0.75	0.86
15	B₂	956	846	9.91	5.29	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.171
N2	1.186	0.367
N3	-1.186	0.367
C4	0.714	-0.914
C5	-0.714	-0.914
H6	1.402	-1.767
H7	-1.402	-1.767

	O1	N2	N3	C4	C5	H6	H7
O1		1.4325	1.4325	2.2041	2.2041	3.2557	3.2557
N2	1.4325		2.3713	1.3652	2.2915	2.1453	3.3544
N3	1.4325	2.3713		2.2915	1.3652	3.3544	2.1453
C4	2.2041	1.3652	2.2915		1.4284	1.0959	2.2818
C5	2.2041	2.2915	1.3652	1.4284		2.2818	1.0959
H6	3.2557	2.1453	3.3544	1.0959	2.2818		2.8043
H7	3.2557	3.3544	2.1453	2.2818	1.0959	2.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	103.941	O1	N3	C5	103.941
N2	O1	N3	111.716	N2	C4	C5	110.201
N2	C4	H6	120.916	N3	C5	C4	110.201
N3	C5	H7	120.916	C4	C5	H7	128.883
C5	C4	H6	128.883

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	O	0.012
2	N	-0.093
3	N	-0.093
4	C	-0.036
5	C	-0.036
6	H	0.123
7	H	0.123

	x	y	z	Total
	0.000	0.000	-2.507	2.507
CHELPG
AIM
ESP

<r²>	75.078
(<r²>)^1/2	8.665

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)