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	hartrees
Energy at 0K	-262.042295
Energy at 298.15K
HF Energy	-262.042295
Nuclear repulsion energy	164.499620

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	3276	3276	0.54	104.53	0.08	0.15
2	A₁	1465	1465	13.47	19.90	0.22	0.36
3	A₁	1354	1354	3.96	23.66	0.04	0.07
4	A₁	1064	1064	7.17	2.73	0.62	0.76
5	A₁	1054	1054	14.63	10.41	0.07	0.13
6	A₁	920	920	20.62	5.09	0.10	0.18
7	A₂	921	921	0.00	0.07	0.75	0.86
8	A₂	665	665	0.00	0.10	0.75	0.86
9	B₁	867	867	40.25	0.04	0.75	0.86
10	B₁	663	663	1.70	0.30	0.75	0.86
11	B₂	3262	3262	0.26	55.95	0.75	0.86
12	B₂	1593	1593	0.02	0.06	0.75	0.86
13	B₂	1199	1199	4.06	0.56	0.75	0.86
14	B₂	972	972	19.89	2.58	0.75	0.86
15	B₂	896	896	5.18	0.17	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.118
N2	1.122	0.355
N3	-1.122	0.355
C4	0.707	-0.877
C5	-0.707	-0.877
H6	1.405	-1.698
H7	-1.405	-1.698

	O1	N2	N3	C4	C5	H6	H7
O1		1.3568	1.3568	2.1165	2.1165	3.1470	3.1470
N2	1.3568		2.2435	1.2994	2.2052	2.0724	3.2553
N3	1.3568	2.2435		2.2052	1.2994	3.2553	2.0724
C4	2.1165	1.2994	2.2052		1.4149	1.0774	2.2661
C5	2.1165	2.2052	1.2994	1.4149		2.2661	1.0774
H6	3.1470	2.0724	3.2553	1.0774	2.2661		2.8090
H7	3.1470	3.2553	2.0724	2.2661	1.0774	2.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.637	O1	N3	C5	105.637
N2	O1	N3	111.541	N2	C4	C5	108.593
N2	C4	H6	121.092	N3	C5	C4	108.593
N3	C5	H7	121.092	C4	C5	H7	130.316
C5	C4	H6	130.316

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3PW91/daug-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	-0.435
2	N	-0.826
3	N	-0.826
4	C	0.124
5	C	0.124
6	H	0.919
7	H	0.919

	x	y	z	Total
	0.000	0.000	-3.311	3.311
CHELPG
AIM
ESP

<r²>	71.718
(<r²>)^1/2	8.469

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)