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	hartrees
Energy at 0K	-261.828717
Energy at 298.15K
HF Energy	-261.561149
Nuclear repulsion energy	162.943776

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	3308	3170	1.07	96.58	0.10	0.19
2	A₁	1453	1392	17.19	15.05	0.45	0.62
3	A₁	1339	1283	2.48	15.55	0.10	0.19
4	A₁	1063	1019	2.15	6.46	0.49	0.66
5	A₁	1032	989	12.12	6.09	0.21	0.35
6	A₁	899	861	20.73	6.78	0.12	0.21
7	A₂	900	862	0.00	1.48	0.75	0.86
8	A₂	656	628	0.00	0.33	0.75	0.86
9	B₁	856	820	33.53	0.72	0.75	0.86
10	B₁	655	627	1.10	0.39	0.75	0.86
11	B₂	3294	3156	0.33	57.54	0.75	0.86
12	B₂	1563	1498	0.08	0.01	0.75	0.86
13	B₂	1186	1136	5.44	0.59	0.75	0.86
14	B₂	966	926	20.75	5.10	0.75	0.86
15	B₂	856	820	3.22	0.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.127
N2	1.135	0.360
N3	-1.135	0.360
C4	0.711	-0.885
C5	-0.711	-0.885
H6	1.414	-1.713
H7	-1.414	-1.713

	O1	N2	N3	C4	C5	H6	H7
O1		1.3701	1.3701	2.1335	2.1335	3.1720	3.1720
N2	1.3701		2.2706	1.3149	2.2264	2.0909	3.2854
N3	1.3701	2.2706		2.2264	1.3149	3.2854	2.0909
C4	2.1335	1.3149	2.2264		1.4217	1.0862	2.2806
C5	2.1335	2.2264	1.3149	1.4217		2.2806	1.0862
H6	3.1720	2.0909	3.2854	1.0862	2.2806		2.8285
H7	3.1720	3.2854	2.0909	2.2806	1.0862	2.8285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.214	O1	N3	C5	105.214
N2	O1	N3	111.909	N2	C4	C5	108.831
N2	C4	H6	120.810	N3	C5	C4	108.831
N3	C5	H7	120.810	C4	C5	H7	130.359
C5	C4	H6	130.359

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/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	-0.085
2	N	-0.053
3	N	-0.053
4	C	0.055
5	C	0.055
6	H	0.041
7	H	0.041

	x	y	z	Total
	0.000	0.000	-3.213	3.213
CHELPG
AIM
ESP

<r²>	72.699
(<r²>)^1/2	8.526

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)