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	hartrees
Energy at 0K	-260.314397
Energy at 298.15K
HF Energy	-260.314397
Nuclear repulsion energy	159.374580

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	3334	3212	5.86	82.50	0.10	0.18
2	A₁	1399	1348	15.06	16.46	0.45	0.62
3	A₁	1314	1266	5.03	12.51	0.21	0.34
4	A₁	1062	1023	0.03	5.03	0.27	0.42
5	A₁	976	940	3.44	5.05	0.46	0.63
6	A₁	860	829	11.23	9.68	0.12	0.22
7	A₂	958	923	0.00	2.29	0.75	0.86
8	A₂	662	638	0.00	0.38	0.75	0.86
9	B₁	890	858	56.68	1.01	0.75	0.86
10	B₁	599	577	0.69	0.72	0.75	0.86
11	B₂	3318	3196	0.22	52.15	0.75	0.86
12	B₂	1535	1479	5.92	0.13	0.75	0.86
13	B₂	1213	1169	12.19	0.79	0.75	0.86
14	B₂	976	940	13.72	5.30	0.75	0.86
15	B₂	783	754	0.78	0.43	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.175
N2	1.182	0.339
N3	-1.182	0.339
C4	0.714	-0.889
C5	-0.714	-0.889
H6	1.373	-1.739
H7	-1.373	-1.739

	O1	N2	N3	C4	C5	H6	H7
O1		1.4478	1.4478	2.1838	2.1838	3.2214	3.2214
N2	1.4478		2.3636	1.3138	2.2583	2.0868	3.2930
N3	1.4478	2.3636		2.2583	1.3138	3.2930	2.0868
C4	2.1838	1.3138	2.2583		1.4274	1.0759	2.2531
C5	2.1838	2.2583	1.3138	1.4274		2.2531	1.0759
H6	3.2214	2.0868	3.2930	1.0759	2.2531		2.7454
H7	3.2214	3.2930	2.0868	2.2531	1.0759	2.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.410	O1	N3	C5	104.410
N2	O1	N3	109.434	N2	C4	C5	110.873
N2	C4	H6	121.355	N3	C5	C4	110.873
N3	C5	H7	121.355	C4	C5	H7	127.772
C5	C4	H6	127.772

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HSEh1PBE/3-21G

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	-0.192
2	N	-0.183
3	N	-0.183
4	C	-0.007
5	C	-0.007
6	H	0.287
7	H	0.287

	x	y	z	Total
	0.000	0.000	-3.823	3.823
CHELPG
AIM
ESP

<r²>	75.121
(<r²>)^1/2	8.667

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)