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	hartrees
Energy at 0K	-261.813214
Energy at 298.15K
HF Energy	-261.813214
Nuclear repulsion energy	162.001780

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	3208	3208	0.50	119.35	0.08	0.15
2	A₁	1413	1413	15.07	14.88	0.30	0.46
3	A₁	1298	1298	2.48	26.73	0.03	0.06
4	A₁	1033	1033	3.01	5.64	0.31	0.47
5	A₁	1004	1004	12.89	9.92	0.08	0.15
6	A₁	870	870	17.68	6.85	0.10	0.19
7	A₂	863	863	0.00	0.06	0.75	0.86
8	A₂	637	637	0.00	0.14	0.75	0.86
9	B₁	817	817	42.67	0.00	0.75	0.86
10	B₁	637	637	1.41	0.21	0.75	0.86
11	B₂	3194	3194	0.23	65.03	0.75	0.86
12	B₂	1516	1516	0.00	0.01	0.75	0.86
13	B₂	1140	1140	4.81	0.57	0.75	0.86
14	B₂	931	931	18.14	2.27	0.75	0.86
15	B₂	774	774	6.73	0.16	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.134
N2	1.144	0.359
N3	-1.144	0.359
C4	0.713	-0.888
C5	-0.713	-0.888
H6	1.418	-1.723
H7	-1.418	-1.723

	O1	N2	N3	C4	C5	H6	H7
O1		1.3820	1.3820	2.1448	2.1448	3.1895	3.1895
N2	1.3820		2.2885	1.3203	2.2374	2.0999	3.3014
N3	1.3820	2.2885		2.2374	1.3203	3.3014	2.0999
C4	2.1448	1.3203	2.2374		1.4257	1.0922	2.2882
C5	2.1448	2.2374	1.3203	1.4257		2.2882	1.0922
H6	3.1895	2.0999	3.3014	1.0922	2.2882		2.8358
H7	3.1895	3.3014	2.0999	2.2882	1.0922	2.8358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.042	O1	N3	C5	105.042
N2	O1	N3	111.778	N2	C4	C5	109.070
N2	C4	H6	120.725	N3	C5	C4	109.070
N3	C5	H7	120.725	C4	C5	H7	130.205
C5	C4	H6	130.205

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBEPBE/daug-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	-0.057
2	N	0.044
3	N	0.044
4	C	0.894
5	C	0.894
6	H	-0.910
7	H	-0.910

	x	y	z	Total
	0.000	0.000	-3.252	3.252
CHELPG
AIM
ESP

<r²>	73.596
(<r²>)^1/2	8.579

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)