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	hartrees
Energy at 0K	-262.069121
Energy at 298.15K
HF Energy	-262.069121
Nuclear repulsion energy	165.102736

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	3294	3294	0.50	99.51	0.09	0.16
2	A₁	1486	1486	13.24	20.99	0.21	0.34
3	A₁	1372	1372	4.42	18.65	0.06	0.12
4	A₁	1079	1079	26.03	6.66	0.26	0.42
5	A₁	1066	1066	0.17	5.31	0.12	0.22
6	A₁	941	941	20.26	4.05	0.12	0.21
7	A₂	935	935	0.00	0.43	0.75	0.86
8	A₂	672	672	0.00	0.09	0.75	0.86
9	B₁	879	879	39.79	0.01	0.75	0.86
10	B₁	671	671	1.81	0.34	0.75	0.86
11	B₂	3280	3280	0.22	52.99	0.75	0.86
12	B₂	1620	1620	0.04	0.09	0.75	0.86
13	B₂	1218	1218	3.70	0.65	0.75	0.86
14	B₂	985	985	18.29	3.79	0.75	0.86
15	B₂	963	963	6.95	0.04	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.113
N2	1.115	0.355
N3	-1.115	0.355
C4	0.707	-0.875
C5	-0.707	-0.875
H6	1.405	-1.693
H7	-1.405	-1.693

	O1	N2	N3	C4	C5	H6	H7
O1		1.3483	1.3483	2.1098	2.1098	3.1383	3.1383
N2	1.3483		2.2305	1.2957	2.1988	2.0690	3.2476
N3	1.3483	2.2305		2.1988	1.2957	3.2476	2.0690
C4	2.1098	1.2957	2.1988		1.4149	1.0754	2.2653
C5	2.1098	2.1988	1.2957	1.4149		2.2653	1.0754
H6	3.1383	2.0690	3.2476	1.0754	2.2653		2.8094
H7	3.1383	3.2476	2.0690	2.2653	1.0754	2.8094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.849	O1	N3	C5	105.849
N2	O1	N3	111.614	N2	C4	C5	108.344
N2	C4	H6	121.237	N3	C5	C4	108.344
N3	C5	H7	121.237	C4	C5	H7	130.419
C5	C4	H6	130.419

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/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	-0.074
2	N	-0.062
3	N	-0.062
4	C	-0.029
5	C	-0.029
6	H	0.127
7	H	0.127

	x	y	z	Total
	0.000	0.000	-3.312	3.312
CHELPG
AIM
ESP

<r²>	71.258
(<r²>)^1/2	8.441

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)