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	hartrees
Energy at 0K	-261.968765
Energy at 298.15K
HF Energy	-261.968765
Nuclear repulsion energy	164.272031

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	3319	3160	1.05	101.00	0.10	0.19
2	A₁	1500	1428	13.33	23.40	0.25	0.40
3	A₁	1375	1309	3.79	19.48	0.06	0.12
4	A₁	1078	1027	27.19	6.66	0.33	0.49
5	A₁	1073	1021	1.53	6.43	0.07	0.14
6	A₁	940	895	22.51	3.97	0.13	0.23
7	A₂	919	875	0.00	0.35	0.75	0.86
8	A₂	662	631	0.00	0.18	0.75	0.86
9	B₁	870	829	45.74	0.00	0.75	0.86
10	B₁	660	629	1.24	0.55	0.75	0.86
11	B₂	3305	3147	0.32	58.03	0.75	0.86
12	B₂	1629	1551	0.00	0.17	0.75	0.86
13	B₂	1218	1160	4.42	0.66	0.75	0.86
14	B₂	982	935	14.16	4.30	0.75	0.86
15	B₂	969	922	8.92	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.118
N2	1.122	0.358
N3	-1.122	0.358
C4	0.710	-0.879
C5	-0.710	-0.879
H6	1.409	-1.701
H7	-1.409	-1.701

	O1	N2	N3	C4	C5	H6	H7
O1		1.3554	1.3554	2.1190	2.1190	3.1511	3.1511
N2	1.3554		2.2446	1.3033	2.2104	2.0782	3.2628
N3	1.3554	2.2446		2.2104	1.3033	3.2628	2.0782
C4	2.1190	1.3033	2.2104		1.4200	1.0791	2.2731
C5	2.1190	2.2104	1.3033	1.4200		2.2731	1.0791
H6	3.1511	2.0782	3.2628	1.0791	2.2731		2.8187
H7	3.1511	3.2628	2.0782	2.2731	1.0791	2.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.667	O1	N3	C5	105.667
N2	O1	N3	111.784	N2	C4	C5	108.441
N2	C4	H6	121.165	N3	C5	C4	108.441
N3	C5	H7	121.165	C4	C5	H7	130.394
C5	C4	H6	130.394

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/6-31+G**

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	0.181
2	N	-0.200
3	N	-0.200
4	C	-0.092
5	C	-0.092
6	H	0.202
7	H	0.202

	x	y	z	Total
	0.000	0.000	-3.554	3.554
CHELPG
AIM
ESP

<r²>	72.019
(<r²>)^1/2	8.486

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)