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	hartrees
Energy at 0K	-261.942629
Energy at 298.15K
HF Energy	-261.942629
Nuclear repulsion energy	164.578482

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	3326	3161	1.95	94.14	0.10	0.18
2	A₁	1511	1436	9.86	20.88	0.29	0.45
3	A₁	1385	1316	5.07	12.26	0.21	0.34
4	A₁	1090	1036	31.89	7.25	0.37	0.54
5	A₁	1071	1018	0.52	5.36	0.25	0.41
6	A₁	952	905	20.50	3.86	0.12	0.21
7	A₂	925	879	0.00	2.83	0.75	0.86
8	A₂	669	636	0.00	0.30	0.75	0.86
9	B₁	878	835	36.62	1.24	0.75	0.86
10	B₁	669	636	0.86	0.68	0.75	0.86
11	B₂	3313	3149	0.27	58.72	0.75	0.86
12	B₂	1649	1567	0.16	0.18	0.75	0.86
13	B₂	1222	1161	3.92	0.72	0.75	0.86
14	B₂	1015	965	1.03	0.76	0.75	0.86
15	B₂	979	930	24.00	4.76	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.119	0.358
N3	-1.119	0.358
C4	0.712	-0.877
C5	-0.712	-0.877
H6	1.411	-1.698
H7	-1.411	-1.698

	O1	N2	N3	C4	C5	H6	H7
O1		1.3506	1.3506	2.1143	2.1143	3.1464	3.1464
N2	1.3506		2.2385	1.3006	2.2084	2.0768	3.2606
N3	1.3506	2.2385		2.2084	1.3006	3.2606	2.0768
C4	2.1143	1.3006	2.2084		1.4230	1.0789	2.2761
C5	2.1143	2.2084	1.3006	1.4230		2.2761	1.0789
H6	3.1464	2.0768	3.2606	1.0789	2.2761		2.8227
H7	3.1464	3.2606	2.0768	2.2761	1.0789	2.8227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.763	O1	N3	C5	105.763
N2	O1	N3	111.933	N2	C4	C5	108.271
N2	C4	H6	121.288	N3	C5	C4	108.271
N3	C5	H7	121.288	C4	C5	H7	130.441
C5	C4	H6	130.441

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/6-31G**

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	-0.214
2	N	-0.101
3	N	-0.101
4	C	0.028
5	C	0.028
6	H	0.180
7	H	0.180

	x	y	z	Total
	0.000	0.000	-3.366	3.366
CHELPG
AIM
ESP

<r²>	71.540
(<r²>)^1/2	8.458

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)