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	hartrees
Energy at 0K	-261.821927
Energy at 298.15K
HF Energy	-261.552395
Nuclear repulsion energy	162.747469

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	3327	3169	1.22	106.15	0.10	0.19
2	A₁	1455	1386	19.06	18.44	0.39	0.56
3	A₁	1343	1279	1.72	24.09	0.03	0.06
4	A₁	1076	1025	0.49	4.73	0.20	0.34
5	A₁	1024	975	15.63	7.70	0.17	0.29
6	A₁	892	850	22.91	7.69	0.11	0.20
7	A₂	881	839	0.00	0.22	0.75	0.86
8	A₂	643	612	0.00	0.18	0.75	0.86
9	B₁	854	814	45.63	0.00	0.75	0.86
10	B₁	640	609	1.23	0.38	0.75	0.86
11	B₂	3314	3156	0.51	60.55	0.75	0.86
12	B₂	1570	1495	0.04	0.02	0.75	0.86
13	B₂	1208	1151	5.46	0.56	0.75	0.86
14	B₂	964	918	17.61	3.60	0.75	0.86
15	B₂	852	812	2.98	0.57	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.132
N2	1.139	0.356
N3	-1.139	0.356
C4	0.710	-0.885
C5	-0.710	-0.885
H6	1.404	-1.709
H7	-1.404	-1.709

	O1	N2	N3	C4	C5	H6	H7
O1		1.3783	1.3783	2.1381	2.1381	3.1691	3.1691
N2	1.3783		2.2783	1.3132	2.2267	2.0821	3.2762
N3	1.3783	2.2783		2.2267	1.3132	3.2762	2.0821
C4	2.1381	1.3132	2.2267		1.4194	1.0778	2.2688
C5	2.1381	2.2267	1.3132	1.4194		2.2688	1.0778
H6	3.1691	2.0821	3.2762	1.0778	2.2688		2.8082
H7	3.1691	3.2762	2.0821	2.2688	1.0778	2.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.169	O1	N3	C5	105.169
N2	O1	N3	111.482	N2	C4	C5	109.090
N2	C4	H6	120.795	N3	C5	C4	109.090
N3	C5	H7	120.795	C4	C5	H7	130.115
C5	C4	H6	130.115

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP/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	0.148
2	N	-0.194
3	N	-0.194
4	C	-0.063
5	C	-0.063
6	H	0.184
7	H	0.184

	x	y	z	Total
	0.000	0.000	-3.575	3.575
CHELPG
AIM
ESP

<r²>	73.223
(<r²>)^1/2	8.557

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)