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	hartrees
Energy at 0K	-54.402453
Energy at 298.15K
HF Energy	-54.402453
Nuclear repulsion energy	74.297508

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	3688	3571	11.86	69.02	0.27	0.42
2	A	3167	3067	53.33	52.46	0.74	0.85
3	A	3135	3036	43.11	92.67	0.41	0.58
4	A	3083	2986	41.07	145.27	0.11	0.20
5	A	3049	2953	57.91	120.68	0.14	0.24
6	A	1492	1445	2.84	3.17	0.74	0.85
7	A	1488	1441	7.60	14.80	0.75	0.86
8	A	1411	1366	17.81	4.19	0.72	0.84
9	A	1397	1353	5.80	2.44	0.74	0.85
10	A	1352	1309	8.59	18.41	0.75	0.86
11	A	1222	1184	17.04	10.66	0.68	0.81
12	A	1191	1153	12.46	10.00	0.75	0.86
13	A	1106	1071	1.20	3.54	0.21	0.35
14	A	1063	1029	68.21	8.56	0.63	0.77
15	A	989	958	57.11	3.26	0.63	0.77
16	A	878	850	18.94	11.34	0.34	0.50
17	A	832	805	43.92	8.57	0.23	0.38
18	A	490	474	7.83	2.85	0.75	0.86
19	A	404	391	194.21	6.11	0.73	0.85
20	A	309	299	14.84	0.71	0.46	0.63
21	A	134	130	16.04	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.686	0.589	0.314
C2	-0.719	0.587	-0.310
O3	1.506	-0.516	-0.197
F4	-1.416	-0.619	0.165
H5	1.222	1.508	0.024
H6	0.609	0.548	1.417
H7	-1.326	1.449	0.013
H8	-0.683	0.510	-1.408
H9	1.070	-1.372	0.019

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5375	1.4676	2.4290	1.1027	1.1065	2.2095	2.2008	2.0199
C2	1.5375		2.4860	1.4713	2.1741	2.1787	1.1035	1.1009	2.6733
O3	1.4676	2.4860		2.9467	2.0559	2.1314	3.4541	2.7033	0.9855
F4	2.4290	1.4713	2.9467		3.3913	2.6512	2.0754	2.0701	2.6019
H5	1.1027	2.1741	2.0559	3.3913		1.7992	2.5488	2.5831	2.8846
H6	1.1065	2.1787	2.1314	2.6512	1.7992		2.5550	3.1060	2.4196
H7	2.2095	1.1035	3.4541	2.0754	2.5488	2.5550		1.8210	3.7019
H8	2.2008	1.1009	2.7033	2.0701	2.5831	3.1060	1.8210		2.9410
H9	2.0199	2.6733	0.9855	2.6019	2.8846	2.4196	3.7019	2.9410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.646	C1	C2	H7	112.532
C1	C2	H8	111.985	C1	O3	H9	109.281
C2	C1	O3	111.616	C2	C1	H5	109.771
C2	C1	H6	109.909	O3	C1	H5	105.352
O3	C1	H6	111.014

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

using model chemistry: B3LYP/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	C	-0.166
2	C	-0.134
3	O	-0.431
4	F	-0.284
5	H	0.172
6	H	0.162
7	H	0.167
8	H	0.185
9	H	0.330

	x	y	z	Total
	-0.584	1.979	0.290	2.084
CHELPG
AIM
ESP

	x	y	z
x	3.885	0.001	-0.071
y	0.001	4.107	-0.004
z	-0.071	-0.004	3.245

<r²>	71.445
(<r²>)^1/2	8.453

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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