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	hartrees
Energy at 0K	-261.977078
Energy at 298.15K
HF Energy	-261.977078
Nuclear repulsion energy	164.381817

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	3306	3150	1.21	91.08	0.10	0.18
2	A₁	1499	1428	11.12	18.57	0.32	0.49
3	A₁	1370	1305	4.50	13.27	0.14	0.24
4	A₁	1085	1033	25.96	6.66	0.41	0.58
5	A₁	1062	1012	0.27	6.48	0.24	0.39
6	A₁	942	897	22.05	3.93	0.11	0.21
7	A₂	919	876	0.00	1.47	0.75	0.86
8	A₂	669	637	0.00	0.29	0.75	0.86
9	B₁	868	826	34.92	0.52	0.75	0.86
10	B₁	669	637	1.07	0.50	0.75	0.86
11	B₂	3292	3136	0.35	53.86	0.75	0.86
12	B₂	1625	1548	0.00	0.04	0.75	0.86
13	B₂	1199	1142	4.57	0.72	0.75	0.86
14	B₂	984	938	13.32	5.30	0.75	0.86
15	B₂	966	920	13.41	0.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.120	0.360
N3	-1.120	0.360
C4	0.710	-0.879
C5	-0.710	-0.879
H6	1.417	-1.703
H7	-1.417	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3505	1.3505	2.1158	2.1158	3.1538	3.1538
N2	1.3505		2.2404	1.3046	2.2103	2.0844	3.2702
N3	1.3505	2.2404		2.2103	1.3046	3.2702	2.0844
C4	2.1158	1.3046	2.2103		1.4209	1.0859	2.2818
C5	2.1158	2.2103	1.3046	1.4209		2.2818	1.0859
H6	3.1538	2.0844	3.2702	1.0859	2.2818		2.8342
H7	3.1538	3.2702	2.0844	2.2818	1.0859	2.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.655	O1	N3	C5	105.655
N2	O1	N3	112.084	N2	C4	C5	108.303
N2	C4	H6	121.100	N3	C5	C4	108.303
N3	C5	H7	121.100	C4	C5	H7	130.596
C5	C4	H6	130.596

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/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	-0.081
2	N	-0.058
3	N	-0.058
4	C	0.042
5	C	0.042
6	H	0.057
7	H	0.057

	x	y	z	Total
	0.000	0.000	-3.277	3.277
CHELPG
AIM
ESP

<r²>	71.633
(<r²>)^1/2	8.464

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)