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	hartrees
Energy at 0K	-258.632902
Energy at 298.15K
HF Energy	-258.632902
Nuclear repulsion energy	158.253048

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	3560	3129	43.29	48.94	0.12	0.22
2	A₁	1475	1296	29.13	13.02	0.68	0.81
3	A₁	1356	1192	0.00	10.91	0.09	0.16
4	A₁	1125	989	0.43	8.09	0.21	0.34
5	A₁	1091	959	4.39	8.76	0.41	0.58
6	A₁	939	826	2.18	1.31	0.16	0.28
7	A₂	923	811	0.00	1.81	0.75	0.86
8	A₂	649	571	0.00	0.40	0.75	0.86
9	B₁	864	759	21.82	1.22	0.75	0.86
10	B₁	597	524	1.16	0.26	0.75	0.86
11	B₂	3538	3110	16.80	37.14	0.75	0.86
12	B₂	1601	1407	14.57	0.00	0.75	0.86
13	B₂	1236	1087	3.59	0.71	0.75	0.86
14	B₂	1064	936	1.00	0.02	0.75	0.86
15	B₂	967	850	10.38	5.28	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.166
N2	1.180	0.366
N3	-1.180	0.366
C4	0.713	-0.911
C5	-0.713	-0.911
H6	1.401	-1.762
H7	-1.401	-1.762

	O1	N2	N3	C4	C5	H6	H7
O1		1.4254	1.4254	2.1968	2.1968	3.2465	3.2465
N2	1.4254		2.3595	1.3602	2.2839	2.1401	3.3452
N3	1.4254	2.3595		2.2839	1.3602	3.3452	2.1401
C4	2.1968	1.3602	2.2839		1.4267	1.0940	2.2791
C5	2.1968	2.2839	1.3602	1.4267		2.2791	1.0940
H6	3.2465	2.1401	3.3452	1.0940	2.2791		2.8018
H7	3.2465	3.3452	2.1401	2.2791	1.0940	2.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.092	O1	N3	C5	104.092
N2	O1	N3	111.711	N2	C4	C5	110.052
N2	C4	H6	121.011	N3	C5	C4	110.052
N3	C5	H7	121.011	C4	C5	H7	128.937
C5	C4	H6	128.937

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: mPW1PW91/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	0.009
2	N	-0.092
3	N	-0.092
4	C	-0.036
5	C	-0.036
6	H	0.124
7	H	0.124

	x	y	z	Total
	0.000	0.000	-2.540	2.540
CHELPG
AIM
ESP

<r²>	74.683
(<r²>)^1/2	8.642

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)