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	hartrees
Energy at 0K	-260.603185
Energy at 298.15K
HF Energy	-260.603185
Nuclear repulsion energy	157.877987

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	3300	3197	2.71	91.80	0.10	0.19
2	A₁	1362	1319	18.40	14.38	0.62	0.76
3	A₁	1273	1233	1.01	14.14	0.15	0.26
4	A₁	1047	1015	0.01	5.71	0.25	0.40
5	A₁	941	912	3.38	5.30	0.44	0.61
6	A₁	833	807	7.83	9.84	0.13	0.22
7	A₂	931	902	0.00	2.30	0.75	0.86
8	A₂	643	623	0.00	0.40	0.75	0.86
9	B₁	873	846	57.11	1.16	0.75	0.86
10	B₁	578	560	0.60	0.68	0.75	0.86
11	B₂	3282	3180	0.02	59.19	0.75	0.86
12	B₂	1484	1438	6.02	0.07	0.75	0.86
13	B₂	1193	1155	9.96	0.88	0.75	0.86
14	B₂	948	919	13.62	5.33	0.75	0.86
15	B₂	738	715	0.93	0.40	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.188
N2	1.199	0.338
N3	-1.199	0.338
C4	0.715	-0.895
C5	-0.715	-0.895
H6	1.373	-1.749
H7	-1.373	-1.749

	O1	N2	N3	C4	C5	H6	H7
O1		1.4694	1.4694	2.2025	2.2025	3.2414	3.2414
N2	1.4694		2.3981	1.3251	2.2776	2.0942	3.3122
N3	1.4694	2.3981		2.2776	1.3251	3.3122	2.0942
C4	2.2025	1.3251	2.2776		1.4310	1.0772	2.2560
C5	2.2025	2.2776	1.3251	1.4310		2.2560	1.0772
H6	3.2414	2.0942	3.3122	1.0772	2.2560		2.7460
H7	3.2414	3.3122	2.0942	2.2560	1.0772	2.7460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	103.909	O1	N3	C5	103.909
N2	O1	N3	109.377	N2	C4	C5	111.402
N2	C4	H6	120.979	N3	C5	C4	111.402
N3	C5	H7	120.979	C4	C5	H7	127.618
C5	C4	H6	127.618

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/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	-0.177
2	N	-0.186
3	N	-0.186
4	C	-0.003
5	C	-0.003
6	H	0.277
7	H	0.277

	x	y	z	Total
	0.000	0.000	-3.752	3.752
CHELPG
AIM
ESP

<r²>	76.140
(<r²>)^1/2	8.726

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)