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	hartrees
Energy at 0K	-262.026395
Energy at 298.15K
HF Energy	-262.026395
Nuclear repulsion energy	164.888105

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	3313	3135	2.84	97.21	0.09	0.17
2	A₁	1496	1416	11.62	28.13	0.18	0.30
3	A₁	1378	1304	5.53	16.48	0.10	0.19
4	A₁	1082	1024	31.99	6.23	0.44	0.61
5	A₁	1063	1006	1.77	4.64	0.10	0.17
6	A₁	941	890	28.67	4.32	0.14	0.24
7	A₂	908	859	0.00	1.73	0.75	0.86
8	A₂	659	623	0.00	0.01	0.75	0.86
9	B₁	878	831	42.96	0.11	0.75	0.86
10	B₁	663	627	1.12	0.36	0.75	0.86
11	B₂	3300	3123	1.15	51.22	0.75	0.86
12	B₂	1639	1551	0.01	0.29	0.75	0.86
13	B₂	1222	1156	4.63	0.63	0.75	0.86
14	B₂	984	931	1.32	3.19	0.75	0.86
15	B₂	976	924	20.65	2.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.117	0.355
N3	-1.117	0.355
C4	0.711	-0.874
C5	-0.711	-0.874
H6	1.409	-1.693
H7	-1.409	-1.693

	O1	N2	N3	C4	C5	H6	H7
O1		1.3509	1.3509	2.1115	2.1115	3.1410	3.1410
N2	1.3509		2.2348	1.2945	2.2029	2.0686	3.2524
N3	1.3509	2.2348		2.2029	1.2945	3.2524	2.0686
C4	2.1115	1.2945	2.2029		1.4217	1.0763	2.2728
C5	2.1115	2.2029	1.2945	1.4217		2.2728	1.0763
H6	3.1410	2.0686	3.2524	1.0763	2.2728		2.8187
H7	3.1410	3.2524	2.0686	2.2728	1.0763	2.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.892	O1	N3	C5	105.892
N2	O1	N3	111.608	N2	C4	C5	108.304
N2	C4	H6	121.231	N3	C5	C4	108.304
N3	C5	H7	121.231	C4	C5	H7	130.465
C5	C4	H6	130.465

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/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	-0.044
2	N	-0.044
3	N	-0.044
4	C	-0.112
5	C	-0.112
6	H	0.178
7	H	0.178

	x	y	z	Total
	0.000	0.000	-3.518	3.518
CHELPG
AIM
ESP

<r²>	71.679
(<r²>)^1/2	8.466

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)