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	hartrees
Energy at 0K	-261.812129
Energy at 298.15K
HF Energy	-261.812129
Nuclear repulsion energy	161.982437

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	3210	3191	0.54	119.61	0.08	0.15
2	A₁	1414	1406	15.21	14.67	0.30	0.47
3	A₁	1298	1290	2.41	26.27	0.03	0.05
4	A₁	1034	1027	3.25	5.47	0.34	0.50
5	A₁	1003	997	12.65	9.57	0.09	0.16
6	A₁	870	864	17.92	6.72	0.11	0.19
7	A₂	853	847	0.00	0.05	0.75	0.86
8	A₂	636	632	0.00	0.14	0.75	0.86
9	B₁	815	810	43.02	0.00	0.75	0.86
10	B₁	637	633	1.35	0.19	0.75	0.86
11	B₂	3195	3176	0.26	64.88	0.75	0.86
12	B₂	1517	1507	0.01	0.02	0.75	0.86
13	B₂	1140	1133	4.95	0.64	0.75	0.86
14	B₂	932	926	18.16	2.40	0.75	0.86
15	B₂	774	769	6.83	0.19	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.135
N2	1.144	0.359
N3	-1.144	0.359
C4	0.713	-0.889
C5	-0.713	-0.889
H6	1.418	-1.723
H7	-1.418	-1.723

	O1	N2	N3	C4	C5	H6	H7
O1		1.3821	1.3821	2.1453	2.1453	3.1905	3.1905
N2	1.3821		2.2882	1.3206	2.2374	2.1007	3.3020
N3	1.3821	2.2882		2.2374	1.3206	3.3020	2.1007
C4	2.1453	1.3206	2.2374		1.4255	1.0928	2.2885
C5	2.1453	2.2374	1.3206	1.4255		2.2885	1.0928
H6	3.1905	2.1007	3.3020	1.0928	2.2885		2.8364
H7	3.1905	3.3020	2.1007	2.2885	1.0928	2.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.059	O1	N3	C5	105.059
N2	O1	N3	111.753	N2	C4	C5	109.065
N2	C4	H6	120.727	N3	C5	C4	109.065
N3	C5	H7	120.727	C4	C5	H7	130.208
C5	C4	H6	130.208

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-0.435
2	N	-0.229
3	N	-0.229
4	C	0.794
5	C	0.794
6	H	-0.347
7	H	-0.347

	x	y	z	Total
	0.000	0.000	-3.258	3.258
CHELPG
AIM
ESP

<r²>	73.609
(<r²>)^1/2	8.580

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)