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	hartrees
Energy at 0K	-262.059123
Energy at 298.15K
HF Energy	-262.059123
Nuclear repulsion energy	165.051454

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	3300	3152	0.67	99.07	0.09	0.16
2	A₁	1488	1422	12.89	21.86	0.21	0.35
3	A₁	1372	1311	4.33	18.76	0.06	0.12
4	A₁	1079	1030	26.87	6.67	0.32	0.48
5	A₁	1066	1018	0.23	5.29	0.12	0.21
6	A₁	941	899	21.10	4.21	0.13	0.22
7	A₂	935	893	0.00	0.67	0.75	0.86
8	A₂	672	642	0.00	0.04	0.75	0.86
9	B₁	879	840	40.47	0.00	0.75	0.86
10	B₁	671	641	1.87	0.31	0.75	0.86
11	B₂	3286	3139	0.28	52.32	0.75	0.86
12	B₂	1620	1548	0.02	0.16	0.75	0.86
13	B₂	1216	1162	3.80	0.61	0.75	0.86
14	B₂	985	941	18.12	4.32	0.75	0.86
15	B₂	961	918	7.39	0.04	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.113
N2	1.115	0.356
N3	-1.115	0.356
C4	0.708	-0.875
C5	-0.708	-0.875
H6	1.406	-1.694
H7	-1.406	-1.694

	O1	N2	N3	C4	C5	H6	H7
O1		1.3485	1.3485	2.1104	2.1104	3.1395	3.1395
N2	1.3485		2.2310	1.2963	2.1995	2.0700	3.2490
N3	1.3485	2.2310		2.1995	1.2963	3.2490	2.0700
C4	2.1104	1.2963	2.1995		1.4152	1.0761	2.2663
C5	2.1104	2.1995	1.2963	1.4152		2.2663	1.0761
H6	3.1395	2.0700	3.2490	1.0761	2.2663		2.8111
H7	3.1395	3.2490	2.0700	2.2663	1.0761	2.8111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.850	O1	N3	C5	105.850
N2	O1	N3	111.621	N2	C4	C5	108.339
N2	C4	H6	121.227	N3	C5	C4	108.339
N3	C5	H7	121.227	C4	C5	H7	130.433
C5	C4	H6	130.433

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.016
2	N	-0.089
3	N	-0.089
4	C	-0.047
5	C	-0.047
6	H	0.144
7	H	0.144

	x	y	z	Total
	0.000	0.000	-3.337	3.337
CHELPG
AIM
ESP

<r²>	71.321
(<r²>)^1/2	8.445

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)