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	hartrees
Energy at 0K	-261.962239
Energy at 298.15K
HF Energy	-261.637372
Nuclear repulsion energy	163.485547

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	3294	3294	0.79	105.98	0.08	0.15
2	A₁	1438	1438	19.53	15.79	0.34	0.51
3	A₁	1334	1334	1.72	28.18	0.02	0.04
4	A₁	1065	1065	0.77	4.67	0.20	0.33
5	A₁	1025	1025	14.57	8.25	0.11	0.20
6	A₁	890	890	20.37	7.83	0.09	0.16
7	A₂	918	918	0.00	0.03	0.75	0.86
8	A₂	658	658	0.00	0.11	0.75	0.86
9	B₁	865	865	39.88	0.06	0.75	0.86
10	B₁	652	652	1.86	0.24	0.75	0.86
11	B₂	3280	3280	0.48	55.43	0.75	0.86
12	B₂	1556	1556	0.05	0.00	0.75	0.86
13	B₂	1199	1199	4.44	0.45	0.75	0.86
14	B₂	966	966	20.02	2.44	0.75	0.86
15	B₂	842	842	2.51	0.43	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.128
N2	1.133	0.354
N3	-1.133	0.354
C4	0.707	-0.881
C5	-0.707	-0.881
H6	1.401	-1.702
H7	-1.401	-1.702

	O1	N2	N3	C4	C5	H6	H7
O1		1.3716	1.3716	2.1298	2.1298	3.1578	3.1578
N2	1.3716		2.2652	1.3064	2.2162	2.0737	3.2632
N3	1.3716	2.2652		2.2162	1.3064	3.2632	2.0737
C4	2.1298	1.3064	2.2162		1.4148	1.0749	2.2628
C5	2.1298	2.2162	1.3064	1.4148		2.2628	1.0749
H6	3.1578	2.0737	3.2632	1.0749	2.2628		2.8025
H7	3.1578	3.2632	2.0737	2.2628	1.0749	2.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.339	O1	N3	C5	105.339
N2	O1	N3	111.333	N2	C4	C5	108.994
N2	C4	H6	120.804	N3	C5	C4	108.994
N3	C5	H7	120.804	C4	C5	H7	130.202
C5	C4	H6	130.202

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP/daug-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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Number	Element	Mulliken
1	O	-0.364
2	N	-0.759
3	N	-0.759
4	C	-0.077
5	C	-0.077
6	H	1.018
7	H	1.018

	x	y	z	Total
	0.000	0.000	-3.395	3.395
CHELPG
AIM
ESP

<r²>	72.584
(<r²>)^1/2	8.520

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)