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	hartrees
Energy at 0K	-261.914846
Energy at 298.15K
HF Energy	-261.914846
Nuclear repulsion energy	162.176760

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	3226	3198	0.03	104.43	0.10	0.19
2	A₁	1417	1405	12.37	14.45	0.43	0.60
3	A₁	1302	1291	3.15	16.17	0.11	0.20
4	A₁	1036	1027	3.34	7.50	0.51	0.68
5	A₁	1001	993	8.46	5.00	0.19	0.32
6	A₁	864	857	21.58	7.54	0.12	0.21
7	A₂	870	862	0.00	1.57	0.75	0.86
8	A₂	641	635	0.00	0.36	0.75	0.86
9	B₁	826	819	31.52	0.94	0.75	0.86
10	B₁	638	633	0.96	0.39	0.75	0.86
11	B₂	3211	3183	0.04	64.28	0.75	0.86
12	B₂	1524	1511	0.00	0.00	0.75	0.86
13	B₂	1149	1139	5.17	0.83	0.75	0.86
14	B₂	947	939	20.07	5.11	0.75	0.86
15	B₂	743	736	5.52	0.16	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.132
N2	1.144	0.360
N3	-1.144	0.360
C4	0.713	-0.887
C5	-0.713	-0.887
H6	1.416	-1.721
H7	-1.416	-1.721

	O1	N2	N3	C4	C5	H6	H7
O1		1.3799	1.3799	2.1409	2.1409	3.1847	3.1847
N2	1.3799		2.2873	1.3191	2.2362	2.0982	3.2986
N3	1.3799	2.2873		2.2362	1.3191	3.2986	2.0982
C4	2.1409	1.3191	2.2362		1.4256	1.0908	2.2863
C5	2.1409	2.2362	1.3191	1.4256		2.2863	1.0908
H6	3.1847	2.0982	3.2986	1.0908	2.2863		2.8322
H7	3.1847	3.2986	2.0982	2.2863	1.0908	2.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.956	O1	N3	C5	104.956
N2	O1	N3	111.956	N2	C4	C5	109.066
N2	C4	H6	120.783	N3	C5	C4	109.066
N3	C5	H7	120.783	C4	C5	H7	130.152
C5	C4	H6	130.152

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/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	-0.078
2	N	-0.065
3	N	-0.065
4	C	0.083
5	C	0.083
6	H	0.021
7	H	0.021

	x	y	z	Total
	0.000	0.000	-3.112	3.112
CHELPG
AIM
ESP

<r²>	73.010
(<r²>)^1/2	8.545

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)