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	hartrees
Energy at 0K	-262.177453
Energy at 298.15K
HF Energy	-262.177453
Nuclear repulsion energy	163.692717

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	3263	3263	0.12	110.28	0.08	0.16
2	A₁	1448	1448	14.85	16.86	0.29	0.45
3	A₁	1339	1339	2.80	26.51	0.03	0.06
4	A₁	1062	1062	1.68	4.40	0.23	0.38
5	A₁	1029	1029	17.75	8.67	0.11	0.19
6	A₁	894	894	19.95	6.22	0.10	0.18
7	A₂	913	913	0.00	0.06	0.75	0.86
8	A₂	656	656	0.00	0.11	0.75	0.86
9	B₁	865	865	40.31	0.04	0.75	0.86
10	B₁	650	650	1.59	0.28	0.75	0.86
11	B₂	3249	3249	0.03	60.86	0.75	0.86
12	B₂	1570	1570	0.01	0.04	0.75	0.86
13	B₂	1201	1201	4.04	0.59	0.75	0.86
14	B₂	962	962	20.28	2.54	0.75	0.86
15	B₂	846	846	4.20	0.26	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		1.3685	1.3685	2.1256	2.1256	3.1560	3.1560
N2	1.3685		2.2619	1.3040	2.2146	2.0741	3.2638
N3	1.3685	2.2619		2.2146	1.3040	3.2638	2.0741
C4	2.1256	1.3040	2.2146		1.4165	1.0771	2.2665
C5	2.1256	2.2146	1.3040	1.4165		2.2665	1.0771
H6	3.1560	2.0741	3.2638	1.0771	2.2665		2.8076
H7	3.1560	3.2638	2.0741	2.2665	1.0771	2.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.355	O1	N3	C5	105.355
N2	O1	N3	111.464	N2	C4	C5	108.913
N2	C4	H6	120.866	N3	C5	C4	108.913
N3	C5	H7	120.866	C4	C5	H7	130.221
C5	C4	H6	130.221

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/aug-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	-0.213
2	N	-0.145
3	N	-0.145
4	C	-0.494
5	C	-0.494
6	H	0.745
7	H	0.745

	x	y	z	Total
	0.000	0.000	-3.314	3.314
CHELPG
AIM
ESP

<r²>	72.251
(<r²>)^1/2	8.500

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)