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	hartrees
Energy at 0K	-261.856349
Energy at 298.15K
HF Energy	-261.856349
Nuclear repulsion energy	162.376634

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	3205	3169	0.93	111.10	0.10	0.18
2	A₁	1406	1390	14.83	16.80	0.34	0.51
3	A₁	1301	1287	3.19	20.04	0.05	0.10
4	A₁	1038	1027	2.30	5.70	0.34	0.50
5	A₁	998	987	11.36	6.16	0.22	0.35
6	A₁	862	852	24.13	8.57	0.13	0.23
7	A₂	837	828	0.00	1.39	0.75	0.86
8	A₂	625	618	0.00	0.03	0.75	0.86
9	B₁	822	813	44.71	0.24	0.75	0.86
10	B₁	632	625	1.07	0.24	0.75	0.86
11	B₂	3192	3156	0.43	61.01	0.75	0.86
12	B₂	1520	1503	0.05	0.05	0.75	0.86
13	B₂	1155	1142	6.71	0.73	0.75	0.86
14	B₂	934	923	16.17	4.49	0.75	0.86
15	B₂	737	729	7.30	0.31	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.134
N2	1.143	0.355
N3	-1.143	0.355
C4	0.710	-0.885
C5	-0.710	-0.885
H6	1.409	-1.716
H7	-1.409	-1.716

	O1	N2	N3	C4	C5	H6	H7
O1		1.3837	1.3837	2.1406	2.1406	3.1797	3.1797
N2	1.3837		2.2868	1.3133	2.2303	2.0881	3.2872
N3	1.3837	2.2868		2.2303	1.3133	3.2872	2.0881
C4	2.1406	1.3133	2.2303		1.4209	1.0859	2.2769
C5	2.1406	2.2303	1.3133	1.4209		2.2769	1.0859
H6	3.1797	2.0881	3.2872	1.0859	2.2769		2.8186
H7	3.1797	3.2872	2.0881	2.2769	1.0859	2.8186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.031	O1	N3	C5	105.031
N2	O1	N3	111.446	N2	C4	C5	109.246
N2	C4	H6	120.695	N3	C5	C4	109.246
N3	C5	H7	120.695	C4	C5	H7	130.059
C5	C4	H6	130.059

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBEPBE/TZVP

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	-0.005
2	N	-0.012
3	N	-0.012
4	C	-0.135
5	C	-0.135
6	H	0.149
7	H	0.149

	x	y	z	Total
	0.000	0.000	-3.349	3.349
CHELPG
AIM
ESP

<r²>	73.288
(<r²>)^1/2	8.561

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)