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	hartrees
Energy at 0K	-254.071511
Energy at 298.15K
HF Energy	-254.071511
Nuclear repulsion energy	131.503812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3872	3715	40.50	49.78	0.25	0.39
2	A	3128	3001	38.75	55.22	0.75	0.86
3	A	3106	2980	30.60	90.05	0.32	0.48
4	A	3064	2939	27.12	114.43	0.14	0.24
5	A	3011	2888	48.11	128.59	0.19	0.31
6	A	1494	1433	2.19	1.81	0.75	0.86
7	A	1490	1429	6.93	11.96	0.75	0.85
8	A	1444	1385	40.25	4.49	0.48	0.65
9	A	1413	1356	18.08	5.74	0.73	0.84
10	A	1390	1334	0.29	5.16	0.74	0.85
11	A	1275	1224	9.22	8.83	0.71	0.83
12	A	1236	1186	13.49	5.88	0.75	0.86
13	A	1147	1101	42.92	3.01	0.55	0.71
14	A	1119	1074	62.44	2.02	0.73	0.84
15	A	1074	1031	66.03	2.07	0.68	0.81
16	A	910	873	15.38	5.21	0.34	0.51
17	A	878	842	33.98	3.67	0.47	0.64
18	A	523	502	9.05	1.09	0.74	0.85
19	A	439	421	131.61	2.38	0.74	0.85
20	A	324	311	12.04	0.33	0.59	0.75
21	A	160	153	11.38	0.04	0.30	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.685	0.576	0.278
C2	-0.713	0.562	-0.279
O3	1.436	-0.519	-0.185
F4	-1.343	-0.601	0.159
H5	1.198	1.485	-0.050
H6	0.634	0.597	1.378
H7	-1.300	1.419	0.067
H8	-0.695	0.534	-1.372
H9	0.931	-1.306	0.032

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5050	1.4065	2.3479	1.0940	1.1004	2.1666	2.1520	1.9143
C2	1.5050		2.4075	1.3937	2.1349	2.1350	1.0946	1.0939	2.5080
O3	1.4065	2.4075		2.8012	2.0221	2.0808	3.3621	2.6567	0.9607
F4	2.3479	1.3937	2.8012		3.2945	2.6128	2.0233	2.0128	2.3835
H5	1.0940	2.1349	2.0221	3.2945		1.7733	2.5018	2.4981	2.8051
H6	1.1004	2.1350	2.0808	2.6128	1.7733		2.4765	3.0546	2.3490
H7	2.1666	1.0946	3.3621	2.0233	2.5018	2.4765		1.7947	3.5220
H8	2.1520	1.0939	2.6567	2.0128	2.4981	3.0546	1.7947		2.8286
H9	1.9143	2.5080	0.9607	2.3835	2.8051	2.3490	3.5220	2.8286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.129	C1	C2	H7	111.938
C1	C2	H8	110.804	C1	O3	H9	106.413
C2	C1	O3	111.516	C2	C1	H5	109.439
C2	C1	H6	109.071	O3	C1	H5	107.279
O3	C1	H6	111.618

All results from a given calculation for CH₂FCH₂OH (2-fluoroethanol)

using model chemistry: PBE1PBE/6-311G**

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	C	-0.072
2	C	0.040
3	O	-0.390
4	F	-0.287
5	H	0.121
6	H	0.116
7	H	0.110
8	H	0.118
9	H	0.243

	x	y	z	Total
	-0.567	1.319	0.221	1.452
CHELPG
AIM
ESP

	x	y	z
x	4.183	-0.091	0.047
y	-0.091	4.310	0.039
z	0.047	0.039	3.876

<r²>	79.761
(<r²>)^1/2	8.931

All results from a given calculation for CH2FCH2OH (2-fluoroethanol)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₂FCH₂OH (2-fluoroethanol)