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	hartrees
Energy at 0K	-261.825327
Energy at 298.15K
HF Energy	-261.561098
Nuclear repulsion energy	162.910353

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	3306	3167	1.05	96.72	0.10	0.19
2	A₁	1452	1390	17.23	15.05	0.45	0.62
3	A₁	1338	1281	2.46	15.57	0.10	0.19
4	A₁	1063	1018	2.14	6.45	0.49	0.66
5	A₁	1032	988	12.14	6.10	0.21	0.35
6	A₁	898	860	20.70	6.78	0.12	0.21
7	A₂	899	861	0.00	1.48	0.75	0.86
8	A₂	655	628	0.00	0.33	0.75	0.86
9	B₁	856	819	33.54	0.72	0.75	0.86
10	B₁	654	626	1.09	0.39	0.75	0.86
11	B₂	3292	3153	0.33	57.64	0.75	0.86
12	B₂	1562	1496	0.08	0.01	0.75	0.86
13	B₂	1185	1135	5.44	0.59	0.75	0.86
14	B₂	966	925	20.77	5.10	0.75	0.86
15	B₂	855	819	3.20	0.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.127
N2	1.136	0.360
N3	-1.136	0.360
C4	0.711	-0.885
C5	-0.711	-0.885
H6	1.415	-1.713
H7	-1.415	-1.713

	O1	N2	N3	C4	C5	H6	H7
O1		1.3704	1.3704	2.1339	2.1339	3.1727	3.1727
N2	1.3704		2.2711	1.3152	2.2269	2.0914	3.2862
N3	1.3704	2.2711		2.2269	1.3152	3.2862	2.0914
C4	2.1339	1.3152	2.2269		1.4220	1.0865	2.2811
C5	2.1339	2.2269	1.3152	1.4220		2.2811	1.0865
H6	3.1727	2.0914	3.2862	1.0865	2.2811		2.8291
H7	3.1727	3.2862	2.0914	2.2811	1.0865	2.8291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.212	O1	N3	C5	105.212
N2	O1	N3	111.913	N2	C4	C5	108.831
N2	C4	H6	120.812	N3	C5	C4	108.831
N3	C5	H7	120.812	C4	C5	H7	130.356
C5	C4	H6	130.356

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP/cc-pVDZ

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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Number	Element	Mulliken
1	O	-0.085
2	N	-0.053
3	N	-0.053
4	C	0.055
5	C	0.055
6	H	0.041
7	H	0.041

	x	y	z	Total
	0.000	0.000	-3.214	3.214
CHELPG
AIM
ESP

<r²>	72.723
(<r²>)^1/2	8.528

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)