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	hartrees
Energy at 0K	-261.972795
Energy at 298.15K
HF Energy	-261.633725
Nuclear repulsion energy	163.742091

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	3302	3156	0.53	99.14	0.10	0.19
2	A₁	1445	1382	18.51	14.37	0.40	0.57
3	A₁	1341	1281	1.90	19.43	0.06	0.11
4	A₁	1071	1023	0.79	4.87	0.30	0.46
5	A₁	1032	987	14.01	6.17	0.22	0.36
6	A₁	899	859	20.22	7.23	0.12	0.22
7	A₂	924	883	0.00	0.52	0.75	0.86
8	A₂	663	634	0.00	0.14	0.75	0.86
9	B₁	871	832	38.84	0.05	0.75	0.86
10	B₁	657	628	1.90	0.27	0.75	0.86
11	B₂	3288	3142	0.24	55.12	0.75	0.86
12	B₂	1563	1494	0.16	0.00	0.75	0.86
13	B₂	1205	1152	4.98	0.54	0.75	0.86
14	B₂	970	927	21.04	4.14	0.75	0.86
15	B₂	852	815	3.01	0.46	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.126
N2	1.131	0.354
N3	-1.131	0.354
C4	0.706	-0.880
C5	-0.706	-0.880
H6	1.398	-1.701
H7	-1.398	-1.701

	O1	N2	N3	C4	C5	H6	H7
O1		1.3686	1.3686	2.1265	2.1265	3.1532	3.1532
N2	1.3686		2.2611	1.3052	2.2131	2.0724	3.2582
N3	1.3686	2.2611		2.2131	1.3052	3.2582	2.0724
C4	2.1265	1.3052	2.2131		1.4126	1.0732	2.2585
C5	2.1265	2.2131	1.3052	1.4126		2.2585	1.0732
H6	3.1532	2.0724	3.2582	1.0732	2.2585		2.7955
H7	3.1532	3.2582	2.0724	2.2585	1.0732	2.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.339	O1	N3	C5	105.339
N2	O1	N3	111.389	N2	C4	C5	108.966
N2	C4	H6	120.922	N3	C5	C4	108.966
N3	C5	H7	120.922	C4	C5	H7	130.112
C5	C4	H6	130.112

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)