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	hartrees
Energy at 0K	-261.877352
Energy at 298.15K
HF Energy	-261.877352
Nuclear repulsion energy	164.917080

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	3289	3289	0.70	103.31	0.08	0.15
2	A₁	1478	1478	13.31	20.78	0.21	0.34
3	A₁	1364	1364	4.08	23.36	0.04	0.07
4	A₁	1073	1073	20.08	4.18	0.42	0.59
5	A₁	1064	1064	4.36	9.45	0.06	0.11
6	A₁	932	932	20.17	4.41	0.10	0.19
7	A₂	927	927	0.00	0.07	0.75	0.86
8	A₂	670	670	0.00	0.09	0.75	0.86
9	B₁	872	872	40.67	0.05	0.75	0.86
10	B₁	671	671	1.68	0.31	0.75	0.86
11	B₂	3275	3275	0.35	54.96	0.75	0.86
12	B₂	1606	1606	0.01	0.06	0.75	0.86
13	B₂	1204	1204	3.94	0.54	0.75	0.86
14	B₂	978	978	19.16	2.59	0.75	0.86
15	B₂	927	927	6.33	0.08	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.117	0.356
N3	-1.117	0.356
C4	0.707	-0.875
C5	-0.707	-0.875
H6	1.405	-1.695
H7	-1.405	-1.695

	O1	N2	N3	C4	C5	H6	H7
O1		1.3505	1.3505	2.1115	2.1115	3.1414	3.1414
N2	1.3505		2.2346	1.2976	2.2006	2.0711	3.2511
N3	1.3505	2.2346		2.2006	1.2976	3.2511	2.0711
C4	2.1115	1.2976	2.2006		1.4136	1.0771	2.2657
C5	2.1115	2.2006	1.2976	1.4136		2.2657	1.0771
H6	3.1414	2.0711	3.2511	1.0771	2.2657		2.8106
H7	3.1414	3.2511	2.0711	2.2657	1.0771	2.8106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.735	O1	N3	C5	105.735
N2	O1	N3	111.648	N2	C4	C5	108.441
N2	C4	H6	121.133	N3	C5	C4	108.441
N3	C5	H7	121.133	C4	C5	H7	130.426
C5	C4	H6	130.426

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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	-0.387
2	N	-0.760
3	N	-0.760
4	C	0.075
5	C	0.075
6	H	0.878
7	H	0.878

	x	y	z	Total
	0.000	0.000	-3.301	3.301
CHELPG
AIM
ESP

<r²>	71.509
(<r²>)^1/2	8.456

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)