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	hartrees
Energy at 0K	-54.412209
Energy at 298.15K
HF Energy	-54.412209
Nuclear repulsion energy	74.637428

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	3653	3559	14.06	71.12	0.27	0.42
2	A	3124	3045	40.15	53.44	0.74	0.85
3	A	3092	3013	33.43	92.35	0.40	0.57
4	A	3039	2962	29.36	141.43	0.12	0.21
5	A	3001	2924	48.69	121.86	0.16	0.27
6	A	1499	1461	2.85	8.06	0.74	0.85
7	A	1497	1459	7.15	11.10	0.75	0.86
8	A	1418	1382	22.43	5.11	0.66	0.79
9	A	1402	1366	7.70	3.45	0.74	0.85
10	A	1358	1323	9.12	16.18	0.75	0.86
11	A	1227	1195	12.30	11.08	0.71	0.83
12	A	1198	1167	14.56	8.24	0.75	0.86
13	A	1106	1077	1.42	2.82	0.36	0.53
14	A	1067	1039	74.42	6.64	0.70	0.82
15	A	992	967	53.64	2.67	0.64	0.78
16	A	876	854	22.36	9.64	0.35	0.51
17	A	831	810	50.30	7.74	0.29	0.45
18	A	491	478	14.95	1.63	0.75	0.86
19	A	414	404	181.71	4.30	0.73	0.84
20	A	307	300	17.82	0.44	0.53	0.69
21	A	138	134	15.61	0.08	0.67	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	0.590	0.310
C2	-0.713	0.590	-0.307
O3	1.494	-0.519	-0.195
F4	-1.406	-0.619	0.164
H5	1.218	1.502	0.022
H6	0.606	0.553	1.407
H7	-1.319	1.444	0.017
H8	-0.678	0.516	-1.398
H9	1.049	-1.367	0.017

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5275	1.4636	2.4188	1.0955	1.1008	2.1972	2.1859	2.0123
C2	1.5275		2.4731	1.4707	2.1612	2.1632	1.0963	1.0948	2.6533
O3	1.4636	2.4731		2.9236	2.0521	2.1232	3.4373	2.6900	0.9811
F4	2.4188	1.4707	2.9236		3.3771	2.6393	2.0706	2.0638	2.5698
H5	1.0955	2.1612	2.0521	3.3771		1.7872	2.5376	2.5662	2.8746
H6	1.1008	2.1632	2.1232	2.6393	1.7872		2.5356	3.0855	2.4119
H7	2.1972	1.0963	3.4373	2.0706	2.5376	2.5356		1.8107	3.6756
H8	2.1859	1.0948	2.6900	2.0638	2.5662	3.0855	1.8107		2.9205
H9	2.0123	2.6533	0.9811	2.5698	2.8746	2.4119	3.6756	2.9205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.544	C1	C2	H7	112.697
C1	C2	H8	111.882	C1	O3	H9	109.206
C2	C1	O3	111.532	C2	C1	H5	109.869
C2	C1	H6	109.711	O3	C1	H5	105.718
O3	C1	H6	110.990

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

using model chemistry: B3LYP/CEP-121G

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	-0.145
2	C	-0.058
3	O	-0.459
4	F	-0.294
5	H	0.157
6	H	0.151
7	H	0.141
8	H	0.161
9	H	0.346

	x	y	z	Total
	-0.550	1.848	0.281	1.949
CHELPG
AIM
ESP

	x	y	z
x	4.231	-0.051	-0.074
y	-0.051	4.550	0.016
z	-0.074	0.016	3.837

<r²>	70.965
(<r²>)^1/2	8.424

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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