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	hartrees
Energy at 0K	-261.829973
Energy at 298.15K
HF Energy	-261.829973
Nuclear repulsion energy	162.385449

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	3203	3170	0.01	98.58	0.12	0.21
2	A₁	1413	1398	13.51	15.63	0.39	0.56
3	A₁	1303	1290	3.31	15.58	0.11	0.19
4	A₁	1038	1028	3.27	6.46	0.43	0.60
5	A₁	1004	993	9.92	5.80	0.22	0.35
6	A₁	870	861	21.88	7.64	0.14	0.24
7	A₂	849	840	0.00	1.27	0.75	0.86
8	A₂	638	632	0.00	0.17	0.75	0.86
9	B₁	818	809	42.05	0.41	0.75	0.86
10	B₁	639	632	0.76	0.40	0.75	0.86
11	B₂	3189	3156	0.01	61.26	0.75	0.86
12	B₂	1524	1508	0.02	0.00	0.75	0.86
13	B₂	1154	1142	6.13	0.75	0.75	0.86
14	B₂	941	932	18.25	4.92	0.75	0.86
15	B₂	755	747	7.26	0.17	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.132
N2	1.143	0.357
N3	-1.143	0.357
C4	0.711	-0.885
C5	-0.711	-0.885
H6	1.415	-1.715
H7	-1.415	-1.715

	O1	N2	N3	C4	C5	H6	H7
O1		1.3810	1.3810	2.1394	2.1394	3.1792	3.1792
N2	1.3810		2.2855	1.3151	2.2318	2.0895	3.2912
N3	1.3810	2.2855		2.2318	1.3151	3.2912	2.0895
C4	2.1394	1.3151	2.2318		1.4225	1.0875	2.2819
C5	2.1394	2.2318	1.3151	1.4225		2.2819	1.0875
H6	3.1792	2.0895	3.2912	1.0875	2.2819		2.8292
H7	3.1792	3.2912	2.0895	2.2819	1.0875	2.8292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.006	O1	N3	C5	105.006
N2	O1	N3	111.683	N2	C4	C5	109.152
N2	C4	H6	120.550	N3	C5	C4	109.152
N3	C5	H7	120.550	C4	C5	H7	130.298
C5	C4	H6	130.298

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBEPBE/6-311G*

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	-0.097
2	N	-0.079
3	N	-0.079
4	C	-0.109
5	C	-0.109
6	H	0.236
7	H	0.236

	x	y	z	Total
	0.000	0.000	-3.267	3.267
CHELPG
AIM
ESP

<r²>	73.105
(<r²>)^1/2	8.550

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)