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	hartrees
Energy at 0K	-262.001921
Energy at 298.15K
HF Energy	-262.001921
Nuclear repulsion energy	164.436228

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	3313	3175	1.28	92.67	0.10	0.18
2	A₁	1495	1433	10.90	17.69	0.34	0.50
3	A₁	1367	1310	4.35	13.84	0.13	0.22
4	A₁	1079	1034	23.45	6.05	0.50	0.67
5	A₁	1065	1020	1.25	7.28	0.20	0.33
6	A₁	936	897	22.04	4.27	0.12	0.21
7	A₂	915	877	0.00	1.40	0.75	0.86
8	A₂	668	641	0.00	0.29	0.75	0.86
9	B₁	866	830	34.68	0.54	0.75	0.86
10	B₁	670	642	1.03	0.48	0.75	0.86
11	B₂	3298	3160	0.42	55.15	0.75	0.86
12	B₂	1616	1548	0.00	0.03	0.75	0.86
13	B₂	1194	1144	4.96	0.72	0.75	0.86
14	B₂	980	939	17.14	5.25	0.75	0.86
15	B₂	939	900	9.76	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.121	0.360
N3	-1.121	0.360
C4	0.709	-0.878
C5	-0.709	-0.878
H6	1.415	-1.703
H7	-1.415	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3506	1.3506	2.1143	2.1143	3.1517	3.1517
N2	1.3506		2.2413	1.3045	2.2093	2.0832	3.2686
N3	1.3506	2.2413		2.2093	1.3045	3.2686	2.0832
C4	2.1143	1.3045	2.2093		1.4185	1.0853	2.2788
C5	2.1143	2.2093	1.3045	1.4185		2.2788	1.0853
H6	3.1517	2.0832	3.2686	1.0853	2.2788		2.8306
H7	3.1517	3.2686	2.0832	2.2788	1.0853	2.8306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.546	O1	N3	C5	105.546
N2	O1	N3	112.142	N2	C4	C5	108.383
N2	C4	H6	121.033	N3	C5	C4	108.383
N3	C5	H7	121.033	C4	C5	H7	130.584
C5	C4	H6	130.584

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.082
2	N	-0.067
3	N	-0.067
4	C	0.056
5	C	0.056
6	H	0.052
7	H	0.052

	x	y	z	Total
	0.000	0.000	-3.227	3.227
CHELPG
AIM
ESP

<r²>	71.579
(<r²>)^1/2	8.460

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)