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	hartrees
Energy at 0K	-46.936543
Energy at 298.15K
HF Energy	-46.936543
Nuclear repulsion energy	84.020603

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	3524	3177	0.48	89.77	0.15	0.26
2	A₁	1589	1432	9.57	32.21	0.16	0.28
3	A₁	1442	1300	8.41	16.18	0.33	0.49
4	A₁	1117	1007	0.89	3.20	0.04	0.09
5	A₁	1080	973	20.00	9.06	0.30	0.47
6	A₁	943	850	49.82	10.62	0.21	0.34
7	A₂	1028	926	0.00	0.38	0.75	0.86
8	A₂	701	632	0.00	0.02	0.75	0.86
9	B₁	970	874	48.19	1.56	0.75	0.86
10	B₁	639	576	0.51	1.74	0.75	0.86
11	B₂	3506	3160	0.00	53.07	0.75	0.86
12	B₂	1734	1563	0.73	2.11	0.75	0.86
13	B₂	1323	1192	11.82	1.25	0.75	0.86
14	B₂	1043	940	13.17	4.76	0.75	0.86
15	B₂	1023	922	4.09	4.87	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.140
N2	1.145	0.350
N3	-1.145	0.350
C4	0.731	-0.884
C5	-0.731	-0.884
H6	1.411	-1.709
H7	-1.411	-1.709

	O1	N2	N3	C4	C5	H6	H7
O1		1.3911	1.3911	2.1523	2.1523	3.1789	3.1789
N2	1.3911		2.2907	1.3022	2.2463	2.0762	3.2823
N3	1.3911	2.2907		2.2463	1.3022	3.2823	2.0762
C4	2.1523	1.3022	2.2463		1.4626	1.0684	2.2952
C5	2.1523	2.2463	1.3022	1.4626		2.2952	1.0684
H6	3.1789	2.0762	3.2823	1.0684	2.2952		2.8214
H7	3.1789	3.2823	2.0762	2.2952	1.0684	2.8214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.042	O1	N3	C5	106.042
N2	O1	N3	110.837	N2	C4	C5	108.539
N2	C4	H6	121.973	N3	C5	C4	108.539
N3	C5	H7	121.973	C4	C5	H7	129.488
C5	C4	H6	129.488

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/CEP-31G

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	-0.247
2	N	0.151
3	N	0.151
4	C	-0.313
5	C	-0.313
6	H	0.285
7	H	0.285

	x	y	z	Total
	0.000	0.000	-4.934	4.934
CHELPG
AIM
ESP

<r²>	60.705
(<r²>)^1/2	7.791

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)