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	hartrees
Energy at 0K	-261.986393
Energy at 298.15K
HF Energy	-261.986393
Nuclear repulsion energy	163.849691

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	3288	3288	0.59	106.49	0.08	0.15
2	A₁	1472	1472	14.01	19.67	0.22	0.36
3	A₁	1352	1352	3.58	24.16	0.04	0.07
4	A₁	1063	1063	9.90	2.87	0.72	0.84
5	A₁	1056	1056	12.93	11.55	0.06	0.12
6	A₁	921	921	19.78	4.79	0.11	0.19
7	A₂	906	906	0.00	0.07	0.75	0.86
8	A₂	659	659	0.00	0.11	0.75	0.86
9	B₁	856	856	41.61	0.03	0.75	0.86
10	B₁	660	660	1.59	0.29	0.75	0.86
11	B₂	3274	3274	0.25	57.54	0.75	0.86
12	B₂	1590	1590	0.00	0.06	0.75	0.86
13	B₂	1188	1188	4.21	0.55	0.75	0.86
14	B₂	967	967	19.27	2.67	0.75	0.86
15	B₂	905	905	5.77	0.12	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.120
N2	1.126	0.358
N3	-1.126	0.358
C4	0.710	-0.881
C5	-0.710	-0.881
H6	1.413	-1.707
H7	-1.413	-1.707

	O1	N2	N3	C4	C5	H6	H7
O1		1.3595	1.3595	2.1231	2.1231	3.1603	3.1603
N2	1.3595		2.2522	1.3068	2.2154	2.0850	3.2728
N3	1.3595	2.2522		2.2154	1.3068	3.2728	2.0850
C4	2.1231	1.3068	2.2154		1.4209	1.0844	2.2783
C5	2.1231	2.2154	1.3068	1.4209		2.2783	1.0844
H6	3.1603	2.0850	3.2728	1.0844	2.2783		2.8257
H7	3.1603	3.2728	2.0850	2.2783	1.0844	2.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.529	O1	N3	C5	105.529
N2	O1	N3	111.850	N2	C4	C5	108.546
N2	C4	H6	121.085	N3	C5	C4	108.546
N3	C5	H7	121.085	C4	C5	H7	130.369
C5	C4	H6	130.369

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3PW91/daug-cc-pVDZ

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	-0.130
2	N	0.141
3	N	0.141
4	C	0.755
5	C	0.755
6	H	-0.831
7	H	-0.831

	x	y	z	Total
	0.000	0.000	-3.349	3.349
CHELPG
AIM
ESP

<r²>	72.216
(<r²>)^1/2	8.498

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)