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	hartrees
Energy at 0K	-258.661048
Energy at 298.15K
HF Energy	-258.661048
Nuclear repulsion energy	159.150268

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	3584	3584	48.46	46.28	0.12	0.22
2	A₁	1480	1480	28.59	15.72	0.57	0.73
3	A₁	1399	1399	0.27	10.68	0.09	0.16
4	A₁	1127	1127	5.27	8.02	0.10	0.18
5	A₁	1105	1105	3.20	7.68	0.69	0.82
6	A₁	956	956	3.04	1.06	0.14	0.24
7	A₂	951	951	0.00	2.20	0.75	0.86
8	A₂	661	661	0.00	0.37	0.75	0.86
9	B₁	889	889	17.88	1.25	0.75	0.86
10	B₁	604	604	1.19	0.30	0.75	0.86
11	B₂	3564	3564	17.43	34.65	0.75	0.86
12	B₂	1645	1645	13.93	0.01	0.75	0.86
13	B₂	1267	1267	3.40	0.64	0.75	0.86
14	B₂	1112	1112	0.74	0.03	0.75	0.86
15	B₂	977	977	10.85	5.53	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.160
N2	1.169	0.364
N3	-1.169	0.364
C4	0.715	-0.906
C5	-0.715	-0.906
H6	1.403	-1.755
H7	-1.403	-1.755

	O1	N2	N3	C4	C5	H6	H7
O1		1.4143	1.4143	2.1869	2.1869	3.2350	3.2350
N2	1.4143		2.3381	1.3491	2.2727	2.1319	3.3323
N3	1.4143	2.3381		2.2727	1.3491	3.3323	2.1319
C4	2.1869	1.3491	2.2727		1.4309	1.0920	2.2819
C5	2.1869	2.2727	1.3491	1.4309		2.2819	1.0920
H6	3.2350	2.1319	3.3323	1.0920	2.2819		2.8056
H7	3.2350	3.3323	2.1319	2.2819	1.0920	2.8056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.604	O1	N3	C5	104.604
N2	O1	N3	111.496	N2	C4	C5	109.648
N2	C4	H6	121.341	N3	C5	C4	109.648
N3	C5	H7	121.341	C4	C5	H7	129.012
C5	C4	H6	129.012

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/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	-0.091
3	N	-0.091
4	C	-0.025
5	C	-0.025
6	H	0.118
7	H	0.118

	x	y	z	Total
	0.000	0.000	-2.612	2.612
CHELPG
AIM
ESP

<r²>	74.144
(<r²>)^1/2	8.611

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)