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	hartrees
Energy at 0K	-261.996048
Energy at 298.15K
HF Energy	-261.996048
Nuclear repulsion energy	164.266570

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	3301	3301	0.52	101.86	0.08	0.15
2	A₁	1493	1493	14.27	22.71	0.19	0.32
3	A₁	1368	1368	4.11	22.88	0.04	0.08
4	A₁	1079	1079	26.97	7.68	0.19	0.32
5	A₁	1064	1064	0.18	6.64	0.10	0.18
6	A₁	938	938	19.78	3.84	0.11	0.20
7	A₂	919	919	0.00	0.06	0.75	0.86
8	A₂	665	665	0.00	0.09	0.75	0.86
9	B₁	866	866	42.04	0.08	0.75	0.86
10	B₁	664	664	1.72	0.32	0.75	0.86
11	B₂	3288	3288	0.20	53.87	0.75	0.86
12	B₂	1617	1617	0.00	0.10	0.75	0.86
13	B₂	1203	1203	3.52	0.56	0.75	0.86
14	B₂	978	978	16.69	3.00	0.75	0.86
15	B₂	963	963	8.21	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.117
N2	1.121	0.359
N3	-1.121	0.359
C4	0.711	-0.879
C5	-0.711	-0.879
H6	1.414	-1.703
H7	-1.414	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3536	1.3536	2.1188	2.1188	3.1548	3.1548
N2	1.3536		2.2424	1.3038	2.2108	2.0824	3.2677
N3	1.3536	2.2424		2.2108	1.3038	3.2677	2.0824
C4	2.1188	1.3038	2.2108		1.4216	1.0834	2.2790
C5	2.1188	2.2108	1.3038	1.4216		2.2790	1.0834
H6	3.1548	2.0824	3.2677	1.0834	2.2790		2.8280
H7	3.1548	3.2677	2.0824	2.2790	1.0834	2.8280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.732	O1	N3	C5	105.732
N2	O1	N3	111.845	N2	C4	C5	108.345
N2	C4	H6	121.184	N3	C5	C4	108.345
N3	C5	H7	121.184	C4	C5	H7	130.470
C5	C4	H6	130.470

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/daug-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	-0.169
2	N	0.190
3	N	0.190
4	C	0.710
5	C	0.710
6	H	-0.816
7	H	-0.816

	x	y	z	Total
	0.000	0.000	-3.418	3.418
CHELPG
AIM
ESP

<r²>	71.967
(<r²>)^1/2	8.483

All results from a given calculation for C2H2N2O (Furazan)

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

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)