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	hartrees
Energy at 0K	-262.052422
Energy at 298.15K
HF Energy	-262.052422
Nuclear repulsion energy	164.960580

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	3295	3295	0.52	102.68	0.08	0.15
2	A₁	1486	1486	13.76	22.73	0.19	0.32
3	A₁	1370	1370	4.32	22.92	0.04	0.08
4	A₁	1073	1073	23.87	5.52	0.28	0.44
5	A₁	1065	1065	2.21	7.62	0.06	0.11
6	A₁	935	935	20.63	4.10	0.11	0.19
7	A₂	935	935	0.00	0.07	0.75	0.86
8	A₂	671	671	0.00	0.08	0.75	0.86
9	B₁	879	879	40.49	0.07	0.75	0.86
10	B₁	668	668	1.77	0.33	0.75	0.86
11	B₂	3282	3282	0.23	53.83	0.75	0.86
12	B₂	1618	1618	0.02	0.10	0.75	0.86
13	B₂	1215	1215	3.59	0.56	0.75	0.86
14	B₂	982	982	19.57	2.73	0.75	0.86
15	B₂	951	951	5.03	0.12	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.115
N2	1.117	0.355
N3	-1.117	0.355
C4	0.708	-0.875
C5	-0.708	-0.875
H6	1.405	-1.694
H7	-1.405	-1.694

	O1	N2	N3	C4	C5	H6	H7
O1		1.3506	1.3506	2.1116	2.1116	3.1403	3.1403
N2	1.3506		2.2335	1.2963	2.2002	2.0692	3.2490
N3	1.3506	2.2335		2.2002	1.2963	3.2490	2.0692
C4	2.1116	1.2963	2.2002		1.4151	1.0756	2.2654
C5	2.1116	2.2002	1.2963	1.4151		2.2654	1.0756
H6	3.1403	2.0692	3.2490	1.0756	2.2654		2.8092
H7	3.1403	3.2490	2.0692	2.2654	1.0756	2.8092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.819	O1	N3	C5	105.819
N2	O1	N3	111.559	N2	C4	C5	108.402
N2	C4	H6	121.201	N3	C5	C4	108.402
N3	C5	H7	121.201	C4	C5	H7	130.397
C5	C4	H6	130.397

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/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	-0.407
2	N	-0.889
3	N	-0.889
4	C	0.050
5	C	0.050
6	H	1.042
7	H	1.042

	x	y	z	Total
	0.000	0.000	-3.348	3.348
CHELPG
AIM
ESP

<r²>	71.413
(<r²>)^1/2	8.451

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)