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	hartrees
Energy at 0K	-261.790890
Energy at 298.15K
HF Energy	-261.790890
Nuclear repulsion energy	162.112893

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	3192	0.79	103.60	0.10	0.19
2	A₁	1418	1409	12.24	13.78	0.41	0.58
3	A₁	1300	1292	3.18	15.26	0.11	0.20
4	A₁	1032	1026	5.01	8.11	0.57	0.72
5	A₁	1006	1000	9.18	6.59	0.15	0.26
6	A₁	873	868	19.10	6.35	0.12	0.21
7	A₂	862	857	0.00	1.65	0.75	0.86
8	A₂	639	636	0.00	0.40	0.75	0.86
9	B₁	819	814	33.29	1.09	0.75	0.86
10	B₁	641	638	0.88	0.37	0.75	0.86
11	B₂	3195	3176	0.21	63.29	0.75	0.86
12	B₂	1520	1512	0.00	0.00	0.75	0.86
13	B₂	1134	1127	5.78	0.85	0.75	0.86
14	B₂	935	929	18.77	5.00	0.75	0.86
15	B₂	773	768	7.40	0.07	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.132
N2	1.143	0.361
N3	-1.143	0.361
C4	0.712	-0.888
C5	-0.712	-0.888
H6	1.421	-1.723
H7	-1.421	-1.723

	O1	N2	N3	C4	C5	H6	H7
O1		1.3787	1.3787	2.1418	2.1418	3.1887	3.1887
N2	1.3787		2.2862	1.3212	2.2368	2.1022	3.3041
N3	1.3787	2.2862		2.2368	1.3212	3.3041	2.1022
C4	2.1418	1.3212	2.2368		1.4249	1.0949	2.2910
C5	2.1418	2.2368	1.3212	1.4249		2.2910	1.0949
H6	3.1887	2.1022	3.3041	1.0949	2.2910		2.8422
H7	3.1887	3.3041	2.1022	2.2910	1.0949	2.8422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.967	O1	N3	C5	104.967
N2	O1	N3	112.020	N2	C4	C5	109.023
N2	C4	H6	120.647	N3	C5	C4	109.023
N3	C5	H7	120.647	C4	C5	H7	130.330
C5	C4	H6	130.330

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBEPBEultrafine/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	-0.062
2	N	-0.063
3	N	-0.063
4	C	0.063
5	C	0.063
6	H	0.031
7	H	0.031

	x	y	z	Total
	0.000	0.000	-3.020	3.020
CHELPG
AIM
ESP

<r²>	73.119
(<r²>)^1/2	8.551

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)