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	hartrees
Energy at 0K	-261.704866
Energy at 298.15K
HF Energy	-260.631167
Nuclear repulsion energy	164.136673

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	3330	3139	2.03	100.75	0.08	0.15
2	A₁	1435	1353	25.36	6.59	0.75	0.85
3	A₁	1301	1227	0.94	26.75	0.02	0.05
4	A₁	1093	1031	0.16	7.34	0.20	0.33
5	A₁	1057	997	19.35	10.09	0.11	0.20
6	A₁	927	874	10.62	3.56	0.09	0.17
7	A₂	911	859	0.00	0.03	0.75	0.86
8	A₂	659	621	0.00	0.29	0.75	0.86
9	B₁	859	810	41.13	0.04	0.75	0.86
10	B₁	677	638	1.82	0.08	0.75	0.86
11	B₂	3315	3125	1.93	49.62	0.75	0.86
12	B₂	1509	1422	0.09	0.59	0.75	0.86
13	B₂	1194	1126	5.28	0.01	0.75	0.86
14	B₂	977	921	10.86	0.57	0.75	0.86
15	B₂	956	901	5.09	1.99	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.118
N2	1.123	0.363
N3	-1.123	0.363
C4	0.699	-0.886
C5	-0.699	-0.886
H6	1.404	-1.697
H7	-1.404	-1.697

	O1	N2	N3	C4	C5	H6	H7
O1		1.3535	1.3535	2.1229	2.1229	3.1457	3.1457
N2	1.3535		2.2468	1.3199	2.2094	2.0792	3.2604
N3	1.3535	2.2468		2.2094	1.3199	3.2604	2.0792
C4	2.1229	1.3199	2.2094		1.3972	1.0742	2.2530
C5	2.1229	2.2094	1.3199	1.3972		2.2530	1.0742
H6	3.1457	2.0792	3.2604	1.0742	2.2530		2.8071
H7	3.1457	3.2604	2.0792	2.2530	1.0742	2.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.129	O1	N3	C5	105.129
N2	O1	N3	112.195	N2	C4	C5	108.773
N2	C4	H6	120.215	N3	C5	C4	108.773
N3	C5	H7	120.215	C4	C5	H7	131.012
C5	C4	H6	131.012

All results from a given calculation for C₂H₂N₂O (Furazan)

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

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)