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	hartrees
Energy at 0K	-261.996524
Energy at 298.15K
HF Energy	-261.996524
Nuclear repulsion energy	164.566400

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	3311	3171	0.63	106.75	0.08	0.15
2	A₁	1496	1433	13.55	20.36	0.21	0.35
3	A₁	1369	1312	3.66	23.01	0.04	0.07
4	A₁	1075	1029	20.92	4.23	0.49	0.66
5	A₁	1067	1022	6.27	10.36	0.07	0.12
6	A₁	930	890	18.48	3.81	0.11	0.20
7	A₂	900	862	0.00	0.09	0.75	0.86
8	A₂	662	634	0.00	0.11	0.75	0.86
9	B₁	862	826	40.74	0.02	0.75	0.86
10	B₁	664	636	1.47	0.27	0.75	0.86
11	B₂	3295	3157	0.25	57.10	0.75	0.86
12	B₂	1617	1549	0.00	0.08	0.75	0.86
13	B₂	1198	1148	4.03	0.60	0.75	0.86
14	B₂	970	929	15.65	2.89	0.75	0.86
15	B₂	941	902	9.25	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.120	0.358
N3	-1.120	0.358
C4	0.708	-0.877
C5	-0.708	-0.877
H6	1.411	-1.700
H7	-1.411	-1.700

	O1	N2	N3	C4	C5	H6	H7
O1		1.3516	1.3516	2.1137	2.1137	3.1483	3.1483
N2	1.3516		2.2403	1.3021	2.2064	2.0786	3.2621
N3	1.3516	2.2403		2.2064	1.3021	3.2621	2.0786
C4	2.1137	1.3021	2.2064		1.4162	1.0821	2.2731
C5	2.1137	2.2064	1.3021	1.4162		2.2731	1.0821
H6	3.1483	2.0786	3.2621	1.0821	2.2731		2.8215
H7	3.1483	3.2621	2.0786	2.2731	1.0821	2.8215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.582	O1	N3	C5	105.582
N2	O1	N3	111.941	N2	C4	C5	108.447
N2	C4	H6	121.064	N3	C5	C4	108.447
N3	C5	H7	121.064	C4	C5	H7	130.490
C5	C4	H6	130.490

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B1B95/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	-0.493
2	N	-0.195
3	N	-0.195
4	C	0.759
5	C	0.759
6	H	-0.317
7	H	-0.317

	x	y	z	Total
	0.000	0.000	-3.336	3.336
CHELPG
AIM
ESP

<r²>	71.737
(<r²>)^1/2	8.470

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)