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	hartrees
Energy at 0K	-261.616977
Energy at 298.15K
HF Energy	-261.415694
Nuclear repulsion energy	158.372008

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	3343	3343	3.91	96.21	0.10	0.18
2	A₁	1402	1402	24.14	17.15	0.58	0.73
3	A₁	1299	1299	1.31	16.28	0.13	0.23
4	A₁	1079	1079	0.00	5.17	0.27	0.43
5	A₁	941	941	1.12	3.59	0.70	0.82
6	A₁	770	770	15.50	13.98	0.14	0.24
7	A₂	906	906	0.00	2.59	0.75	0.86
8	A₂	642	642	0.00	0.18	0.75	0.86
9	B₁	868	868	50.25	0.81	0.75	0.86
10	B₁	596	596	1.30	0.59	0.75	0.86
11	B₂	3328	3328	0.40	57.28	0.75	0.86
12	B₂	1522	1522	5.35	0.01	0.75	0.86
13	B₂	1213	1213	9.29	0.75	0.75	0.86
14	B₂	958	958	12.77	5.48	0.75	0.86
15	B₂	595	595	0.30	0.78	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.181
N2	1.189	0.343
N3	-1.189	0.343
C4	0.716	-0.897
C5	-0.716	-0.897
H6	1.386	-1.740
H7	-1.386	-1.740

	O1	N2	N3	C4	C5	H6	H7
O1		1.4551	1.4551	2.1983	2.1983	3.2336	3.2336
N2	1.4551		2.3787	1.3278	2.2732	2.0926	3.3124
N3	1.4551	2.3787		2.2732	1.3278	3.3124	2.0926
C4	2.1983	1.3278	2.2732		1.4311	1.0769	2.2641
C5	2.1983	2.2732	1.3278	1.4311		2.2641	1.0769
H6	3.2336	2.0926	3.3124	1.0769	2.2641		2.7717
H7	3.2336	3.3124	2.0926	2.2641	1.0769	2.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.269	O1	N3	C5	104.269
N2	O1	N3	109.651	N2	C4	C5	110.906
N2	C4	H6	120.603	N3	C5	C4	110.906
N3	C5	H7	120.603	C4	C5	H7	128.491
C5	C4	H6	128.491

All results from a given calculation for C₂H₂N₂O (Furazan)

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

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/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)