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	hartrees
Energy at 0K	-262.060972
Energy at 298.15K
HF Energy	-262.060972
Nuclear repulsion energy	163.126338

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	3290	3172	0.87	106.77	0.11	0.19
2	A₁	1463	1410	12.80	22.57	0.27	0.42
3	A₁	1348	1300	3.80	21.48	0.05	0.10
4	A₁	1061	1023	1.11	4.02	0.24	0.39
5	A₁	1036	999	18.93	7.66	0.17	0.29
6	A₁	901	868	26.09	6.26	0.12	0.22
7	A₂	901	869	0.00	0.29	0.75	0.86
8	A₂	651	628	0.00	0.17	0.75	0.86
9	B₁	858	827	42.86	0.00	0.75	0.86
10	B₁	644	620	1.33	0.46	0.75	0.86
11	B₂	3277	3160	0.29	62.72	0.75	0.86
12	B₂	1591	1534	0.00	0.12	0.75	0.86
13	B₂	1204	1161	5.05	0.71	0.75	0.86
14	B₂	967	932	18.78	3.77	0.75	0.86
15	B₂	866	835	4.00	0.44	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.128
N2	1.135	0.355
N3	-1.135	0.355
C4	0.712	-0.882
C5	-0.712	-0.882
H6	1.408	-1.709
H7	-1.408	-1.709

	O1	N2	N3	C4	C5	H6	H7
O1		1.3731	1.3731	2.1329	2.1329	3.1672	3.1672
N2	1.3731		2.2693	1.3074	2.2231	2.0819	3.2748
N3	1.3731	2.2693		2.2231	1.3074	3.2748	2.0819
C4	2.1329	1.3074	2.2231		1.4245	1.0804	2.2756
C5	2.1329	2.2231	1.3074	1.4245		2.2756	1.0804
H6	3.1672	2.0819	3.2748	1.0804	2.2756		2.8159
H7	3.1672	3.2748	2.0819	2.2756	1.0804	2.8159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.422	O1	N3	C5	105.422
N2	O1	N3	111.455	N2	C4	C5	108.850
N2	C4	H6	121.063	N3	C5	C4	108.850
N3	C5	H7	121.063	C4	C5	H7	130.087
C5	C4	H6	130.087

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/6-31+G**

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	0.168
2	N	-0.207
3	N	-0.207
4	C	-0.050
5	C	-0.050
6	H	0.173
7	H	0.173

	x	y	z	Total
	0.000	0.000	-3.563	3.563
CHELPG
AIM
ESP

<r²>	72.902
(<r²>)^1/2	8.538

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)