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	hartrees
Energy at 0K	-261.664510
Energy at 298.15K
HF Energy	-260.634441
Nuclear repulsion energy	164.140767

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	3345	3176	1.47	94.12	0.10	0.18
2	A₁	1444	1371	25.79	6.47	0.75	0.86
3	A₁	1303	1237	0.83	19.25	0.06	0.12
4	A₁	1098	1043	0.26	6.95	0.30	0.46
5	A₁	1056	1002	17.32	7.36	0.19	0.32
6	A₁	927	880	10.75	4.32	0.13	0.23
7	A₂	932	885	0.00	0.08	0.75	0.86
8	A₂	666	632	0.00	0.34	0.75	0.86
9	B₁	876	832	40.32	0.07	0.75	0.86
10	B₁	677	643	2.18	0.12	0.75	0.86
11	B₂	3326	3158	1.15	48.50	0.75	0.86
12	B₂	1513	1437	0.32	0.73	0.75	0.86
13	B₂	1200	1139	5.84	0.02	0.75	0.86
14	B₂	975	925	15.55	2.08	0.75	0.86
15	B₂	952	904	1.84	1.94	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.119
N2	1.125	0.362
N3	-1.125	0.362
C4	0.698	-0.885
C5	-0.698	-0.885
H6	1.394	-1.697
H7	-1.394	-1.697

	O1	N2	N3	C4	C5	H6	H7
O1		1.3560	1.3560	2.1220	2.1220	3.1420	3.1420
N2	1.3560		2.2509	1.3191	2.2091	2.0771	3.2540
N3	1.3560	2.2509		2.2091	1.3191	3.2540	2.0771
C4	2.1220	1.3191	2.2091		1.3951	1.0695	2.2433
C5	2.1220	2.2091	1.3191	1.3951		2.2433	1.0695
H6	3.1420	2.0771	3.2540	1.0695	2.2433		2.7873
H7	3.1420	3.2540	2.0771	2.2433	1.0695	2.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.971	O1	N3	C5	104.971
N2	O1	N3	112.199	N2	C4	C5	108.929
N2	C4	H6	120.466	N3	C5	C4	108.929
N3	C5	H7	120.466	C4	C5	H7	130.605
C5	C4	H6	130.605

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: MP2=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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)