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	hartrees
Energy at 0K	-262.152474
Energy at 298.15K
HF Energy	-262.152474
Nuclear repulsion energy	163.701969

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	3264	3264	0.15	108.20	0.09	0.16
2	A₁	1449	1449	14.69	16.99	0.29	0.45
3	A₁	1339	1339	2.82	25.69	0.03	0.06
4	A₁	1063	1063	1.68	4.48	0.24	0.39
5	A₁	1031	1031	18.07	8.58	0.11	0.20
6	A₁	895	895	19.86	5.73	0.11	0.19
7	A₂	913	913	0.00	0.08	0.75	0.86
8	A₂	655	655	0.00	0.10	0.75	0.86
9	B₁	865	865	40.74	0.05	0.75	0.86
10	B₁	650	650	1.54	0.24	0.75	0.86
11	B₂	3249	3249	0.05	60.98	0.75	0.86
12	B₂	1571	1571	0.01	0.05	0.75	0.86
13	B₂	1201	1201	4.09	0.60	0.75	0.86
14	B₂	961	961	19.53	2.73	0.75	0.86
15	B₂	850	850	4.61	0.29	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.124
N2	1.131	0.355
N3	-1.131	0.355
C4	0.708	-0.879
C5	-0.708	-0.879
H6	1.404	-1.702
H7	-1.404	-1.702

	O1	N2	N3	C4	C5	H6	H7
O1		1.3679	1.3679	2.1251	2.1251	3.1559	3.1559
N2	1.3679		2.2617	1.3043	2.2147	2.0748	3.2645
N3	1.3679	2.2617		2.2147	1.3043	3.2645	2.0748
C4	2.1251	1.3043	2.2147		1.4166	1.0776	2.2671
C5	2.1251	2.2147	1.3043	1.4166		2.2671	1.0776
H6	3.1559	2.0748	3.2645	1.0776	2.2671		2.8084
H7	3.1559	3.2645	2.0748	2.2671	1.0776	2.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.333	O1	N3	C5	105.333
N2	O1	N3	111.525	N2	C4	C5	108.905
N2	C4	H6	120.870	N3	C5	C4	108.905
N3	C5	H7	120.870	C4	C5	H7	130.225
C5	C4	H6	130.225

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.256
2	N	-0.491
3	N	-0.491
4	C	0.491
5	C	0.491
6	H	0.128
7	H	0.128

	x	y	z	Total
	0.000	0.000	-3.330	3.330
CHELPG
AIM
ESP

<r²>	72.256
(<r²>)^1/2	8.500

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)