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	hartrees
Energy at 0K	-261.992644
Energy at 298.15K
HF Energy	-261.992644
Nuclear repulsion energy	158.856254

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	3325	3196	1.53	97.32	0.09	0.17
2	A₁	1397	1343	19.24	20.63	0.38	0.55
3	A₁	1301	1251	3.22	18.54	0.16	0.28
4	A₁	1057	1016	0.97	5.32	0.20	0.34
5	A₁	963	926	4.04	5.92	0.41	0.58
6	A₁	837	804	25.07	12.34	0.15	0.26
7	A₂	918	883	0.00	0.02	0.75	0.86
8	A₂	647	622	0.00	0.42	0.75	0.86
9	B₁	861	828	65.90	0.03	0.75	0.86
10	B₁	602	579	0.90	0.81	0.75	0.86
11	B₂	3306	3178	0.55	52.92	0.75	0.86
12	B₂	1526	1467	3.83	0.33	0.75	0.86
13	B₂	1199	1153	12.50	0.98	0.75	0.86
14	B₂	953	916	11.82	7.44	0.75	0.86
15	B₂	733	705	0.86	1.03	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.171
N2	1.178	0.351
N3	-1.178	0.351
C4	0.721	-0.900
C5	-0.721	-0.900
H6	1.401	-1.738
H7	-1.401	-1.738

	O1	N2	N3	C4	C5	H6	H7
O1		1.4352	1.4352	2.1929	2.1929	3.2290	3.2290
N2	1.4352		2.3554	1.3315	2.2734	2.1009	3.3186
N3	1.4352	2.3554		2.2734	1.3315	3.3186	2.1009
C4	2.1929	1.3315	2.2734		1.4416	1.0795	2.2813
C5	2.1929	2.2734	1.3315	1.4416		2.2813	1.0795
H6	3.2290	2.1009	3.3186	1.0795	2.2813		2.8018
H7	3.2290	3.3186	2.1009	2.2813	1.0795	2.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.793	O1	N3	C5	104.793
N2	O1	N3	110.280	N2	C4	C5	110.067
N2	C4	H6	120.881	N3	C5	C4	110.067
N3	C5	H7	120.881	C4	C5	H7	129.052
C5	C4	H6	129.052

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/SDD

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	-0.169
2	N	0.024
3	N	0.024
4	C	-0.223
5	C	-0.223
6	H	0.284
7	H	0.284

	x	y	z	Total
	0.000	0.000	-4.197	4.197
CHELPG
AIM
ESP

<r²>	75.882
(<r²>)^1/2	8.711

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)