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	hartrees
Energy at 0K	-261.593002
Energy at 298.15K
HF Energy	-260.630086
Nuclear repulsion energy	163.753380

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	3318	3130	1.95	101.59	0.08	0.15
2	A₁	1426	1345	25.62	6.60	0.74	0.85
3	A₁	1290	1217	1.22	26.99	0.03	0.05
4	A₁	1088	1026	0.13	7.20	0.20	0.33
5	A₁	1052	992	19.16	10.20	0.11	0.20
6	A₁	922	870	10.40	3.66	0.09	0.16
7	A₂	905	854	0.00	0.03	0.75	0.86
8	A₂	655	618	0.00	0.30	0.75	0.86
9	B₁	854	806	41.33	0.04	0.75	0.86
10	B₁	672	634	1.74	0.08	0.75	0.86
11	B₂	3303	3116	1.81	50.18	0.75	0.86
12	B₂	1499	1414	0.12	0.63	0.75	0.86
13	B₂	1189	1122	5.21	0.01	0.75	0.86
14	B₂	974	919	11.21	0.69	0.75	0.86
15	B₂	950	896	4.56	1.91	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.121
N2	1.127	0.364
N3	-1.127	0.364
C4	0.700	-0.888
C5	-0.700	-0.888
H6	1.406	-1.700
H7	-1.406	-1.700

	O1	N2	N3	C4	C5	H6	H7
O1		1.3570	1.3570	2.1273	2.1273	3.1518	3.1518
N2	1.3570		2.2532	1.3230	2.2147	2.0833	3.2671
N3	1.3570	2.2532		2.2147	1.3230	3.2671	2.0833
C4	2.1273	1.3230	2.2147		1.4001	1.0758	2.2568
C5	2.1273	2.2147	1.3230	1.4001		2.2568	1.0758
H6	3.1518	2.0833	3.2671	1.0758	2.2568		2.8111
H7	3.1518	3.2671	2.0833	2.2568	1.0758	2.8111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.073	O1	N3	C5	105.073
N2	O1	N3	112.237	N2	C4	C5	108.809
N2	C4	H6	120.211	N3	C5	C4	108.809
N3	C5	H7	120.211	C4	C5	H7	130.980
C5	C4	H6	130.980

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)