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	hartrees
Energy at 0K	-262.095698
Energy at 298.15K
HF Energy	-262.095698
Nuclear repulsion energy	161.522484

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	3186	3176	0.02	111.41	0.11	0.20
2	A₁	1385	1381	14.00	15.02	0.36	0.53
3	A₁	1287	1283	2.79	18.77	0.07	0.14
4	A₁	1025	1022	1.01	5.66	0.31	0.47
5	A₁	975	972	8.73	4.29	0.27	0.43
6	A₁	831	829	21.71	9.38	0.12	0.22
7	A₂	873	871	0.00	0.76	0.75	0.86
8	A₂	637	635	0.00	0.16	0.75	0.86
9	B₁	827	824	36.99	0.20	0.75	0.86
10	B₁	622	620	1.74	0.26	0.75	0.86
11	B₂	3172	3163	0.00	64.65	0.75	0.86
12	B₂	1507	1502	0.08	0.01	0.75	0.86
13	B₂	1160	1156	5.24	0.82	0.75	0.86
14	B₂	937	934	20.64	4.24	0.75	0.86
15	B₂	688	686	4.63	0.51	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.145
N2	1.153	0.351
N3	-1.153	0.351
C4	0.713	-0.887
C5	-0.713	-0.887
H6	1.404	-1.720
H7	-1.404	-1.720

	O1	N2	N3	C4	C5	H6	H7
O1		1.3998	1.3998	2.1533	2.1533	3.1910	3.1910
N2	1.3998		2.3057	1.3137	2.2392	2.0867	3.2908
N3	1.3998	2.3057		2.2392	1.3137	3.2908	2.0867
C4	2.1533	1.3137	2.2392		1.4261	1.0828	2.2754
C5	2.1533	2.2392	1.3137	1.4261		2.2754	1.0828
H6	3.1910	2.0867	3.2908	1.0828	2.2754		2.8083
H7	3.1910	3.2908	2.0867	2.2754	1.0828	2.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.996	O1	N3	C5	104.996
N2	O1	N3	110.892	N2	C4	C5	109.558
N2	C4	H6	120.781	N3	C5	C4	109.558
N3	C5	H7	120.781	C4	C5	H7	129.661
C5	C4	H6	129.661

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: BLYP/cc-pVTZ

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	-0.043
2	N	-0.038
3	N	-0.038
4	C	-0.059
5	C	-0.059
6	H	0.119
7	H	0.119

	x	y	z	Total
	0.000	0.000	-3.254	3.254
CHELPG
AIM
ESP

<r²>	73.752
(<r²>)^1/2	8.588

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)