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	hartrees
Energy at 0K	-258.606794
Energy at 298.15K
HF Energy	-258.606794
Nuclear repulsion energy	158.457144

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	3551	3135	43.48	49.57	0.12	0.22
2	A₁	1475	1303	29.44	12.94	0.67	0.80
3	A₁	1360	1201	0.00	10.77	0.09	0.16
4	A₁	1122	991	0.37	8.27	0.22	0.36
5	A₁	1088	961	4.68	8.95	0.41	0.59
6	A₁	934	825	2.05	1.26	0.16	0.28
7	A₂	923	815	0.00	1.91	0.75	0.86
8	A₂	648	572	0.00	0.41	0.75	0.86
9	B₁	864	763	21.60	1.30	0.75	0.86
10	B₁	595	526	1.13	0.25	0.75	0.86
11	B₂	3529	3116	16.93	37.55	0.75	0.86
12	B₂	1605	1417	14.72	0.00	0.75	0.86
13	B₂	1233	1089	3.86	0.72	0.75	0.86
14	B₂	1062	938	0.78	0.01	0.75	0.86
15	B₂	960	848	10.30	5.33	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.165
N2	1.178	0.366
N3	-1.178	0.366
C4	0.713	-0.910
C5	-0.713	-0.910
H6	1.400	-1.760
H7	-1.400	-1.760

	O1	N2	N3	C4	C5	H6	H7
O1		1.4237	1.4237	2.1936	2.1936	3.2428	3.2428
N2	1.4237		2.3567	1.3580	2.2809	2.1375	3.3419
N3	1.4237	2.3567		2.2809	1.3580	3.3419	2.1375
C4	2.1936	1.3580	2.2809		1.4251	1.0936	2.2775
C5	2.1936	2.2809	1.3580	1.4251		2.2775	1.0936
H6	3.2428	2.1375	3.3419	1.0936	2.2775		2.8005
H7	3.2428	3.3419	2.1375	2.2775	1.0936	2.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.082	O1	N3	C5	104.082
N2	O1	N3	111.719	N2	C4	C5	110.059
N2	C4	H6	120.975	N3	C5	C4	110.059
N3	C5	H7	120.975	C4	C5	H7	128.966
C5	C4	H6	128.966

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B1B95/STO-3G

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	0.006
2	N	-0.092
3	N	-0.092
4	C	-0.034
5	C	-0.034
6	H	0.123
7	H	0.123

	x	y	z	Total
	0.000	0.000	-2.537	2.537
CHELPG
AIM
ESP

<r²>	74.542
(<r²>)^1/2	8.634

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)