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	hartrees
Energy at 0K	-261.928444
Energy at 298.15K
HF Energy	-261.624332
Nuclear repulsion energy	163.332956

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	3307	3307	1.14	102.91	0.10	0.18
2	A₁	1441	1441	19.94	18.22	0.39	0.56
3	A₁	1340	1340	1.95	21.43	0.04	0.07
4	A₁	1072	1072	0.59	4.25	0.24	0.39
5	A₁	1025	1025	13.94	6.17	0.27	0.42
6	A₁	887	887	25.92	8.58	0.13	0.23
7	A₂	839	839	0.00	1.31	0.75	0.86
8	A₂	629	629	0.00	0.00	0.75	0.86
9	B₁	850	850	43.44	0.09	0.75	0.86
10	B₁	639	639	1.28	0.26	0.75	0.86
11	B₂	3293	3293	0.54	54.78	0.75	0.86
12	B₂	1563	1563	0.14	0.02	0.75	0.86
13	B₂	1209	1209	6.16	0.55	0.75	0.86
14	B₂	965	965	17.54	4.45	0.75	0.86
15	B₂	829	829	2.76	0.65	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.129
N2	1.135	0.353
N3	-1.135	0.353
C4	0.708	-0.881
C5	-0.708	-0.881
H6	1.400	-1.703
H7	-1.400	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3749	1.3749	2.1304	2.1304	3.1594	3.1594
N2	1.3749		2.2706	1.3060	2.2179	2.0736	3.2648
N3	1.3749	2.2706		2.2179	1.3060	3.2648	2.0736
C4	2.1304	1.3060	2.2179		1.4153	1.0754	2.2627
C5	2.1304	2.2179	1.3060	1.4153		2.2627	1.0754
H6	3.1594	2.0736	3.2648	1.0754	2.2627		2.8005
H7	3.1594	3.2648	2.0736	2.2627	1.0754	2.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.220	O1	N3	C5	105.220
N2	O1	N3	111.329	N2	C4	C5	109.115
N2	C4	H6	120.789	N3	C5	C4	109.115
N3	C5	H7	120.789	C4	C5	H7	130.096
C5	C4	H6	130.096

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)