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	hartrees
Energy at 0K	-260.540446
Energy at 298.15K
HF Energy	-260.540446
Nuclear repulsion energy	156.317307

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	3214	3196	1.67	95.40	0.11	0.19
2	A₁	1308	1301	17.53	13.80	0.68	0.81
3	A₁	1228	1222	0.20	13.37	0.14	0.24
4	A₁	1019	1013	0.01	6.31	0.26	0.41
5	A₁	907	902	2.07	4.56	0.51	0.68
6	A₁	795	790	6.16	10.56	0.12	0.22
7	A₂	887	882	0.00	2.41	0.75	0.86
8	A₂	624	621	0.00	0.50	0.75	0.86
9	B₁	834	829	48.03	1.73	0.75	0.86
10	B₁	561	558	0.67	0.58	0.75	0.86
11	B₂	3197	3180	0.09	61.56	0.75	0.86
12	B₂	1429	1422	5.93	0.02	0.75	0.86
13	B₂	1157	1150	9.09	1.05	0.75	0.86
14	B₂	924	919	13.28	5.16	0.75	0.86
15	B₂	637	633	1.98	0.44	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.203
N2	1.215	0.337
N3	-1.215	0.337
C4	0.719	-0.901
C5	-0.719	-0.901
H6	1.374	-1.765
H7	-1.374	-1.765

	O1	N2	N3	C4	C5	H6	H7
O1		1.4924	1.4924	2.2241	2.2241	3.2711	3.2711
N2	1.4924		2.4306	1.3341	2.2969	2.1081	3.3355
N3	1.4924	2.4306		2.2969	1.3341	3.3355	2.1081
C4	2.2241	1.3341	2.2969		1.4382	1.0841	2.2646
C5	2.2241	2.2969	1.3341	1.4382		2.2646	1.0841
H6	3.2711	2.1081	3.3355	1.0841	2.2646		2.7488
H7	3.2711	3.3355	2.1081	2.2646	1.0841	2.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	103.645	O1	N3	C5	103.645
N2	O1	N3	109.042	N2	C4	C5	111.834
N2	C4	H6	120.978	N3	C5	C4	111.834
N3	C5	H7	120.978	C4	C5	H7	127.187
C5	C4	H6	127.187

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: BLYP/3-21G

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	-0.149
2	N	-0.182
3	N	-0.182
4	C	0.026
5	C	0.026
6	H	0.230
7	H	0.230

	x	y	z	Total
	0.000	0.000	-3.502	3.502
CHELPG
AIM
ESP

<r²>	77.230
(<r²>)^1/2	8.788

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)