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	hartrees
Energy at 0K	-262.176133
Energy at 298.15K
HF Energy	-262.176133
Nuclear repulsion energy	163.701242

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	3262	3262	0.06	108.78	0.09	0.17
2	A₁	1448	1448	14.68	16.07	0.29	0.46
3	A₁	1339	1339	2.99	21.85	0.05	0.09
4	A₁	1062	1062	1.71	4.63	0.30	0.46
5	A₁	1029	1029	16.79	7.20	0.15	0.26
6	A₁	895	895	19.93	6.30	0.11	0.20
7	A₂	913	913	0.00	0.40	0.75	0.86
8	A₂	657	657	0.00	0.11	0.75	0.86
9	B₁	865	865	39.06	0.00	0.75	0.86
10	B₁	650	650	1.68	0.29	0.75	0.86
11	B₂	3248	3248	0.01	60.53	0.75	0.86
12	B₂	1571	1571	0.04	0.04	0.75	0.86
13	B₂	1200	1200	4.20	0.68	0.75	0.86
14	B₂	962	962	20.70	3.52	0.75	0.86
15	B₂	846	846	4.32	0.32	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.125
N2	1.131	0.354
N3	-1.131	0.354
C4	0.708	-0.879
C5	-0.708	-0.879
H6	1.404	-1.702
H7	-1.404	-1.702

	O1	N2	N3	C4	C5	H6	H7
O1		1.3684	1.3684	2.1254	2.1254	3.1557	3.1557
N2	1.3684		2.2619	1.3039	2.2145	2.0740	3.2637
N3	1.3684	2.2619		2.2145	1.3039	3.2637	2.0740
C4	2.1254	1.3039	2.2145		1.4164	1.0771	2.2664
C5	2.1254	2.2145	1.3039	1.4164		2.2664	1.0771
H6	3.1557	2.0740	3.2637	1.0771	2.2664		2.8075
H7	3.1557	3.2637	2.0740	2.2664	1.0771	2.8075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.345	O1	N3	C5	105.345
N2	O1	N3	111.475	N2	C4	C5	108.917
N2	C4	H6	120.863	N3	C5	C4	108.917
N3	C5	H7	120.863	C4	C5	H7	130.220
C5	C4	H6	130.220

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/cc-pVQZ

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	-0.038
2	N	-0.071
3	N	-0.071
4	C	-0.165
5	C	-0.165
6	H	0.255
7	H	0.255

	x	y	z	Total
	0.000	0.000	-3.276	3.276
CHELPG
AIM
ESP

<r²>	72.162
(<r²>)^1/2	8.495

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)