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	hartrees
Energy at 0K	-262.020647
Energy at 298.15K
HF Energy	-262.020647
Nuclear repulsion energy	164.289389

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	3309	3171	0.66	105.08	0.08	0.15
2	A₁	1490	1428	13.96	20.51	0.21	0.35
3	A₁	1365	1308	3.64	23.38	0.04	0.07
4	A₁	1074	1030	22.48	4.93	0.36	0.53
5	A₁	1066	1022	2.95	9.18	0.07	0.14
6	A₁	932	894	19.78	4.14	0.11	0.20
7	A₂	901	863	0.00	0.06	0.75	0.86
8	A₂	663	636	0.00	0.09	0.75	0.86
9	B₁	862	826	41.89	0.05	0.75	0.86
10	B₁	665	638	1.53	0.28	0.75	0.86
11	B₂	3294	3157	0.29	56.24	0.75	0.86
12	B₂	1609	1542	0.00	0.08	0.75	0.86
13	B₂	1199	1149	4.14	0.59	0.75	0.86
14	B₂	975	934	18.37	2.87	0.75	0.86
15	B₂	937	898	7.05	0.06	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.116
N2	1.122	0.359
N3	-1.122	0.359
C4	0.710	-0.879
C5	-0.710	-0.879
H6	1.412	-1.703
H7	-1.412	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3538	1.3538	2.1177	2.1177	3.1537	3.1537
N2	1.3538		2.2436	1.3043	2.2102	2.0823	3.2671
N3	1.3538	2.2436		2.2102	1.3043	3.2671	2.0823
C4	2.1177	1.3043	2.2102		1.4191	1.0834	2.2765
C5	2.1177	2.2102	1.3043	1.4191		2.2765	1.0834
H6	3.1537	2.0823	3.2671	1.0834	2.2765		2.8248
H7	3.1537	3.2671	2.0823	2.2765	1.0834	2.8248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.616	O1	N3	C5	105.616
N2	O1	N3	111.918	N2	C4	C5	108.426
N2	C4	H6	121.130	N3	C5	C4	108.426
N3	C5	H7	121.130	C4	C5	H7	130.444
C5	C4	H6	130.444

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: mPW1PW91/aug-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	-0.505
2	N	-0.216
3	N	-0.216
4	C	0.723
5	C	0.723
6	H	-0.254
7	H	-0.254

	x	y	z	Total
	0.000	0.000	-3.367	3.367
CHELPG
AIM
ESP

<r²>	71.941
(<r²>)^1/2	8.482

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)