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	hartrees
Energy at 0K	-261.842078
Energy at 298.15K
HF Energy	-261.842078
Nuclear repulsion energy	164.765885

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	3298	3165	1.48	99.19	0.10	0.17
2	A₁	1483	1423	13.27	22.27	0.25	0.40
3	A₁	1367	1312	4.42	18.15	0.07	0.13
4	A₁	1076	1032	15.66	4.03	0.74	0.85
5	A₁	1067	1024	9.89	7.80	0.10	0.18
6	A₁	932	894	26.00	5.27	0.13	0.24
7	A₂	891	855	0.00	1.39	0.75	0.86
8	A₂	656	630	0.00	0.02	0.75	0.86
9	B₁	867	832	44.07	0.11	0.75	0.86
10	B₁	664	637	1.20	0.34	0.75	0.86
11	B₂	3285	3152	0.69	53.65	0.75	0.86
12	B₂	1612	1547	0.04	0.16	0.75	0.86
13	B₂	1209	1160	5.74	0.66	0.75	0.86
14	B₂	976	937	16.43	4.73	0.75	0.86
15	B₂	920	883	7.15	0.12	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.115
N2	1.120	0.356
N3	-1.120	0.356
C4	0.707	-0.875
C5	-0.707	-0.875
H6	1.406	-1.696
H7	-1.406	-1.696

	O1	N2	N3	C4	C5	H6	H7
O1		1.3527	1.3527	2.1119	2.1119	3.1431	3.1431
N2	1.3527		2.2392	1.2981	2.2028	2.0719	3.2541
N3	1.3527	2.2392		2.2028	1.2981	3.2541	2.0719
C4	2.1119	1.2981	2.2028		1.4145	1.0782	2.2671
C5	2.1119	2.2028	1.2981	1.4145		2.2671	1.0782
H6	3.1431	2.0719	3.2541	1.0782	2.2671		2.8119
H7	3.1431	3.2541	2.0719	2.2671	1.0782	2.8119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.615	O1	N3	C5	105.615
N2	O1	N3	111.727	N2	C4	C5	108.521
N2	C4	H6	121.086	N3	C5	C4	108.521
N3	C5	H7	121.086	C4	C5	H7	130.392
C5	C4	H6	130.392

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	O	0.001
2	N	-0.020
3	N	-0.020
4	C	-0.136
5	C	-0.136
6	H	0.156
7	H	0.156

	x	y	z	Total
	0.000	0.000	-3.422	3.422
CHELPG
AIM
ESP

<r²>	71.648
(<r²>)^1/2	8.464

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)