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	hartrees
Energy at 0K	-262.075185
Energy at 298.15K
HF Energy	-262.075185
Nuclear repulsion energy	162.933926

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	3296	3172	0.39	111.26	0.11	0.19
2	A₁	1460	1405	14.11	18.89	0.34	0.50
3	A₁	1342	1291	2.58	22.81	0.04	0.08
4	A₁	1069	1028	1.22	4.72	0.23	0.38
5	A₁	1026	988	19.26	8.31	0.16	0.27
6	A₁	893	860	22.40	6.12	0.12	0.21
7	A₂	896	862	0.00	0.28	0.75	0.86
8	A₂	646	622	0.00	0.18	0.75	0.86
9	B₁	858	826	46.16	0.00	0.75	0.86
10	B₁	641	617	1.09	0.43	0.75	0.86
11	B₂	3281	3158	0.06	66.97	0.75	0.86
12	B₂	1578	1518	0.00	0.08	0.75	0.86
13	B₂	1202	1157	5.03	0.70	0.75	0.86
14	B₂	957	921	17.34	3.77	0.75	0.86
15	B₂	852	820	5.32	0.30	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.129
N2	1.138	0.356
N3	-1.138	0.356
C4	0.711	-0.883
C5	-0.711	-0.883
H6	1.408	-1.709
H7	-1.408	-1.709

	O1	N2	N3	C4	C5	H6	H7
O1		1.3748	1.3748	2.1339	2.1339	3.1671	3.1671
N2	1.3748		2.2752	1.3114	2.2257	2.0827	3.2775
N3	1.3748	2.2752		2.2257	1.3114	3.2775	2.0827
C4	2.1339	1.3114	2.2257		1.4215	1.0800	2.2733
C5	2.1339	2.2257	1.3114	1.4215		2.2733	1.0800
H6	3.1671	2.0827	3.2775	1.0800	2.2733		2.8150
H7	3.1671	3.2775	2.0827	2.2733	1.0800	2.8150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.167	O1	N3	C5	105.167
N2	O1	N3	111.674	N2	C4	C5	108.996
N2	C4	H6	120.823	N3	C5	C4	108.996
N3	C5	H7	120.823	C4	C5	H7	130.181
C5	C4	H6	130.181

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/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	0.195
2	N	-0.185
3	N	-0.185
4	C	-0.105
5	C	-0.105
6	H	0.193
7	H	0.193

	x	y	z	Total
	0.000	0.000	-3.495	3.495
CHELPG
AIM
ESP

<r²>	72.876
(<r²>)^1/2	8.537

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)