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	hartrees
Energy at 0K	-262.076518
Energy at 298.15K
HF Energy	-262.076518
Nuclear repulsion energy	164.945754

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	3296	3158	0.66	102.73	0.08	0.15
2	A₁	1481	1419	13.18	20.93	0.20	0.34
3	A₁	1366	1309	4.14	23.11	0.04	0.08
4	A₁	1073	1029	18.32	3.59	0.51	0.67
5	A₁	1066	1021	6.24	9.65	0.06	0.11
6	A₁	933	894	20.38	4.45	0.10	0.19
7	A₂	929	890	0.00	0.05	0.75	0.86
8	A₂	670	642	0.00	0.11	0.75	0.86
9	B₁	876	839	40.45	0.05	0.75	0.86
10	B₁	670	642	1.69	0.30	0.75	0.86
11	B₂	3282	3144	0.32	54.73	0.75	0.86
12	B₂	1610	1543	0.01	0.08	0.75	0.86
13	B₂	1209	1158	3.90	0.55	0.75	0.86
14	B₂	980	939	19.35	2.67	0.75	0.86
15	B₂	930	891	6.02	0.10	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.117	0.355
N3	-1.117	0.355
C4	0.707	-0.875
C5	-0.707	-0.875
H6	1.404	-1.695
H7	-1.404	-1.695

	O1	N2	N3	C4	C5	H6	H7
O1		1.3510	1.3510	2.1111	2.1111	3.1402	3.1402
N2	1.3510		2.2348	1.2968	2.2002	2.0696	3.2493
N3	1.3510	2.2348		2.2002	1.2968	3.2493	2.0696
C4	2.1111	1.2968	2.2002		1.4136	1.0759	2.2641
C5	2.1111	2.2002	1.2968	1.4136		2.2641	1.0759
H6	3.1402	2.0696	3.2493	1.0759	2.2641		2.8076
H7	3.1402	3.2493	2.0696	2.2641	1.0759	2.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.735	O1	N3	C5	105.735
N2	O1	N3	111.610	N2	C4	C5	108.460
N2	C4	H6	121.163	N3	C5	C4	108.460
N3	C5	H7	121.163	C4	C5	H7	130.377
C5	C4	H6	130.377

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: mPW1PW91/aug-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	-0.112
2	N	-0.409
3	N	-0.409
4	C	-0.000
5	C	-0.000
6	H	0.465
7	H	0.465

	x	y	z	Total
	0.000	0.000	-3.318	3.318
CHELPG
AIM
ESP

<r²>	71.440
(<r²>)^1/2	8.452

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)