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	hartrees
Energy at 0K	-261.827982
Energy at 298.15K
HF Energy	-261.552472
Nuclear repulsion energy	162.796722

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	3328	3165	1.23	105.99	0.10	0.19
2	A₁	1456	1384	19.00	18.47	0.39	0.56
3	A₁	1344	1278	1.74	24.02	0.03	0.06
4	A₁	1077	1024	0.49	4.72	0.20	0.34
5	A₁	1024	974	15.62	7.69	0.17	0.29
6	A₁	893	849	22.94	7.67	0.11	0.20
7	A₂	883	840	0.00	0.22	0.75	0.86
8	A₂	644	612	0.00	0.18	0.75	0.86
9	B₁	855	813	45.58	0.00	0.75	0.86
10	B₁	641	609	1.24	0.38	0.75	0.86
11	B₂	3314	3152	0.52	60.42	0.75	0.86
12	B₂	1571	1494	0.04	0.02	0.75	0.86
13	B₂	1209	1150	5.48	0.56	0.75	0.86
14	B₂	965	917	17.59	3.60	0.75	0.86
15	B₂	853	811	3.01	0.56	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	0.709	-0.885
C5	-0.709	-0.885
H6	1.404	-1.709
H7	-1.404	-1.709

	O1	N2	N3	C4	C5	H6	H7
O1		1.3779	1.3779	2.1375	2.1375	3.1683	3.1683
N2	1.3779		2.2775	1.3128	2.2260	2.0816	3.2752
N3	1.3779	2.2775		2.2260	1.3128	3.2752	2.0816
C4	2.1375	1.3128	2.2260		1.4189	1.0775	2.2681
C5	2.1375	2.2260	1.3128	1.4189		2.2681	1.0775
H6	3.1683	2.0816	3.2752	1.0775	2.2681		2.8074
H7	3.1683	3.2752	2.0816	2.2681	1.0775	2.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.176	O1	N3	C5	105.176
N2	O1	N3	111.475	N2	C4	C5	109.087
N2	C4	H6	120.800	N3	C5	C4	109.087
N3	C5	H7	120.800	C4	C5	H7	130.114
C5	C4	H6	130.114

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C2H2N2O (Furazan)

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

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)