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	hartrees
Energy at 0K	-261.989826
Energy at 298.15K
HF Energy	-261.989826
Nuclear repulsion energy	162.761321

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	3219	3219	0.00	114.69	0.09	0.16
2	A₁	1405	1405	15.03	15.12	0.32	0.49
3	A₁	1303	1303	2.47	28.13	0.03	0.05
4	A₁	1039	1039	1.64	5.07	0.24	0.39
5	A₁	1001	1001	10.93	7.09	0.09	0.17
6	A₁	861	861	20.99	8.35	0.10	0.18
7	A₂	883	883	0.00	0.05	0.75	0.86
8	A₂	644	644	0.00	0.11	0.75	0.86
9	B₁	834	834	40.19	0.02	0.75	0.86
10	B₁	638	638	1.55	0.24	0.75	0.86
11	B₂	3205	3205	0.01	63.56	0.75	0.86
12	B₂	1521	1521	0.02	0.02	0.75	0.86
13	B₂	1164	1164	4.24	0.59	0.75	0.86
14	B₂	950	950	19.36	2.28	0.75	0.86
15	B₂	740	740	5.01	0.29	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.132
N2	1.140	0.354
N3	-1.140	0.354
C4	0.710	-0.883
C5	-0.710	-0.883
H6	1.405	-1.711
H7	-1.405	-1.711

	O1	N2	N3	C4	C5	H6	H7
O1		1.3799	1.3799	2.1372	2.1372	3.1716	3.1716
N2	1.3799		2.2792	1.3102	2.2256	2.0826	3.2771
N3	1.3799	2.2792		2.2256	1.3102	3.2771	2.0826
C4	2.1372	1.3102	2.2256		1.4201	1.0806	2.2709
C5	2.1372	2.2256	1.3102	1.4201		2.2709	1.0806
H6	3.1716	2.0826	3.2771	1.0806	2.2709		2.8091
H7	3.1716	3.2771	2.0826	2.2709	1.0806	2.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.183	O1	N3	C5	105.183
N2	O1	N3	111.357	N2	C4	C5	109.138
N2	C4	H6	120.869	N3	C5	C4	109.138
N3	C5	H7	120.869	C4	C5	H7	129.993
C5	C4	H6	129.993

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/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	-0.444
2	N	-0.829
3	N	-0.829
4	C	0.333
5	C	0.333
6	H	0.718
7	H	0.718

	x	y	z	Total
	0.000	0.000	-3.270	3.270
CHELPG
AIM
ESP

<r²>	72.904
(<r²>)^1/2	8.538

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)