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	hartrees
Energy at 0K	-260.291724
Energy at 298.15K
HF Energy	-260.291724
Nuclear repulsion energy	159.367844

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	3334	3202	6.21	82.42	0.10	0.18
2	A₁	1399	1343	15.39	16.45	0.45	0.63
3	A₁	1313	1261	4.92	12.57	0.21	0.34
4	A₁	1061	1019	0.03	5.04	0.27	0.42
5	A₁	977	939	3.74	5.22	0.45	0.62
6	A₁	864	830	11.07	9.46	0.12	0.22
7	A₂	958	920	0.00	2.30	0.75	0.86
8	A₂	661	635	0.00	0.38	0.75	0.86
9	B₁	891	855	57.65	0.99	0.75	0.86
10	B₁	598	575	0.66	0.73	0.75	0.86
11	B₂	3318	3186	0.27	52.05	0.75	0.86
12	B₂	1534	1473	5.90	0.14	0.75	0.86
13	B₂	1212	1164	12.11	0.79	0.75	0.86
14	B₂	974	936	13.68	5.34	0.75	0.86
15	B₂	793	762	0.79	0.41	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.174
N2	1.182	0.339
N3	-1.182	0.339
C4	0.714	-0.889
C5	-0.714	-0.889
H6	1.374	-1.739
H7	-1.374	-1.739

	O1	N2	N3	C4	C5	H6	H7
O1		1.4469	1.4469	2.1837	2.1837	3.2214	3.2214
N2	1.4469		2.3632	1.3146	2.2589	2.0876	3.2942
N3	1.4469	2.3632		2.2589	1.3146	3.2942	2.0876
C4	2.1837	1.3146	2.2589		1.4279	1.0762	2.2543
C5	2.1837	2.2589	1.3146	1.4279		2.2543	1.0762
H6	3.2214	2.0876	3.2942	1.0762	2.2543		2.7478
H7	3.2214	3.2942	2.0876	2.2543	1.0762	2.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.411	O1	N3	C5	104.411
N2	O1	N3	109.503	N2	C4	C5	110.837
N2	C4	H6	121.341	N3	C5	C4	110.837
N3	C5	H7	121.341	C4	C5	H7	127.822
C5	C4	H6	127.822

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBE1PBE/3-21G

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	-0.193
2	N	-0.183
3	N	-0.183
4	C	-0.010
5	C	-0.010
6	H	0.290
7	H	0.290

	x	y	z	Total
	0.000	0.000	-3.832	3.832
CHELPG
AIM
ESP

<r²>	75.138
(<r²>)^1/2	8.668

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)