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	hartrees
Energy at 0K	-254.058552
Energy at 298.15K
HF Energy	-254.058552
Nuclear repulsion energy	131.520603

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	3834	3675	22.58	53.70	0.27	0.43
2	A	3135	3005	46.20	54.74	0.74	0.85
3	A	3119	2990	34.24	89.99	0.34	0.51
4	A	3072	2945	32.35	112.20	0.14	0.25
5	A	3017	2892	53.90	124.41	0.20	0.34
6	A	1512	1449	4.41	3.95	0.75	0.86
7	A	1504	1442	4.08	10.54	0.75	0.86
8	A	1454	1394	43.88	5.09	0.51	0.68
9	A	1425	1366	21.05	6.08	0.73	0.84
10	A	1402	1344	0.61	6.45	0.74	0.85
11	A	1285	1232	9.57	9.66	0.71	0.83
12	A	1243	1191	18.43	5.94	0.75	0.86
13	A	1152	1105	33.48	3.05	0.55	0.71
14	A	1123	1076	73.13	2.21	0.75	0.86
15	A	1077	1032	68.52	2.15	0.69	0.82
16	A	913	875	14.09	5.21	0.37	0.54
17	A	880	844	36.45	3.83	0.48	0.65
18	A	523	501	11.42	1.08	0.74	0.85
19	A	438	420	145.28	2.73	0.74	0.85
20	A	322	309	17.72	0.40	0.63	0.77
21	A	158	151	12.34	0.04	0.31	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	0.576	0.279
C2	-0.714	0.562	-0.278
O3	1.436	-0.516	-0.187
F4	-1.343	-0.602	0.158
H5	1.202	1.483	-0.045
H6	0.633	0.590	1.378
H7	-1.305	1.416	0.066
H8	-0.697	0.532	-1.371
H9	0.947	-1.311	0.041

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5046	1.4056	2.3470	1.0935	1.1004	2.1690	2.1523	1.9210
C2	1.5046		2.4062	1.3928	2.1389	2.1353	1.0945	1.0937	2.5236
O3	1.4056	2.4062		2.8010	2.0175	2.0779	3.3626	2.6551	0.9614
F4	2.3470	1.3928	2.8010		3.2961	2.6101	2.0203	2.0108	2.3997
H5	1.0935	2.1389	2.0175	3.2961		1.7736	2.5105	2.5044	2.8076
H6	1.1004	2.1353	2.0779	2.6101	1.7736		2.4818	3.0551	2.3459
H7	2.1690	1.0945	3.3626	2.0203	2.5105	2.4818		1.7939	3.5370
H8	2.1523	1.0937	2.6551	2.0108	2.5044	3.0551	1.7939		2.8453
H9	1.9210	2.5236	0.9614	2.3997	2.8076	2.3459	3.5370	2.8453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.136	C1	C2	H7	112.170
C1	C2	H8	110.867	C1	O3	H9	106.998
C2	C1	O3	111.501	C2	C1	H5	109.812
C2	C1	H6	109.119	O3	C1	H5	107.002
O3	C1	H6	111.440

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	-0.256
2	C	-0.148
3	O	-0.556
4	F	-0.282
5	H	0.221
6	H	0.208
7	H	0.204
8	H	0.212
9	H	0.397

	x	y	z	Total
	-0.626	1.260	0.277	1.434
CHELPG
AIM
ESP

	x	y	z
x	4.078	-0.093	0.035
y	-0.093	4.237	0.039
z	0.035	0.039	3.801

<r²>	79.840
(<r²>)^1/2	8.935

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)