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	hartrees
Energy at 0K	-260.661174
Energy at 298.15K
HF Energy	-260.661174
Nuclear repulsion energy	167.264972

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	3427	3114	0.00	89.99	0.08	0.15
2	A₁	1645	1494	10.29	38.28	0.08	0.15
3	A₁	1476	1341	5.96	19.66	0.10	0.18
4	A₁	1165	1058	46.38	6.70	0.23	0.37
5	A₁	1110	1009	0.08	2.34	0.04	0.08
6	A₁	1007	915	34.10	3.41	0.11	0.20
7	A₂	1039	944	0.00	0.30	0.75	0.86
8	A₂	716	651	0.00	0.02	0.75	0.86
9	B₁	977	888	37.91	0.36	0.75	0.86
10	B₁	703	638	1.99	0.70	0.75	0.86
11	B₂	3414	3102	0.12	50.58	0.75	0.86
12	B₂	1794	1630	0.00	0.71	0.75	0.86
13	B₂	1339	1216	1.97	0.91	0.75	0.86
14	B₂	1133	1029	0.32	0.31	0.75	0.86
15	B₂	1055	958	31.25	2.92	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.097
N2	1.096	0.350
N3	-1.096	0.350
C4	0.714	-0.861
C5	-0.714	-0.861
H6	1.406	-1.672
H7	-1.406	-1.672

	O1	N2	N3	C4	C5	H6	H7
O1		1.3259	1.3259	2.0839	2.0839	3.1059	3.1059
N2	1.3259		2.1912	1.2700	2.1771	2.0462	3.2170
N3	1.3259	2.1912		2.1771	1.2700	3.2170	2.0462
C4	2.0839	1.2700	2.1771		1.4271	1.0667	2.2696
C5	2.0839	2.1771	1.2700	1.4271		2.2696	1.0667
H6	3.1059	2.0462	3.2170	1.0667	2.2696		2.8121
H7	3.1059	3.2170	2.0462	2.2696	1.0667	2.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.771	O1	N3	C5	106.771
N2	O1	N3	111.441	N2	C4	C5	107.509
N2	C4	H6	122.011	N3	C5	C4	107.509
N3	C5	H7	122.011	C4	C5	H7	130.479
C5	C4	H6	130.479

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/aug-cc-pVQZ

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	-0.312
2	N	-0.251
3	N	-0.251
4	C	-0.166
5	C	-0.166
6	H	0.573
7	H	0.573

	x	y	z	Total
	0.000	0.000	-3.667	3.667
CHELPG
AIM
ESP

<r²>	70.170
(<r²>)^1/2	8.377

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)