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	hartrees
Energy at 0K	-254.087374
Energy at 298.15K
HF Energy	-254.087374
Nuclear repulsion energy	129.891111

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	3714	3684	32.03	59.81	0.15	0.26
2	A	3020	2995	30.62	51.98	0.73	0.84
3	A	3003	2979	24.46	97.41	0.31	0.47
4	A	2960	2936	26.52	136.40	0.10	0.19
5	A	2919	2895	41.16	141.55	0.15	0.26
6	A	1436	1424	4.61	3.32	0.75	0.85
7	A	1432	1420	4.74	6.68	0.75	0.86
8	A	1371	1360	29.53	4.22	0.32	0.49
9	A	1348	1337	10.32	2.39	0.75	0.86
10	A	1328	1317	0.12	2.38	0.61	0.76
11	A	1221	1211	8.41	4.71	0.70	0.82
12	A	1182	1172	11.20	3.31	0.69	0.81
13	A	1086	1077	14.56	2.55	0.20	0.33
14	A	1059	1050	82.39	1.51	0.70	0.82
15	A	1007	999	75.28	3.20	0.55	0.71
16	A	866	859	15.73	4.48	0.33	0.50
17	A	830	823	30.64	4.12	0.36	0.53
18	A	498	494	8.44	0.76	0.71	0.83
19	A	372	369	91.65	0.74	0.74	0.85
20	A	305	303	26.41	0.41	0.37	0.54
21	A	143	142	10.36	0.10	0.46	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.572	0.287
C2	-0.717	0.559	-0.285
O3	1.477	-0.508	-0.188
F4	-1.382	-0.602	0.157
H5	1.187	1.498	-0.030
H6	0.629	0.577	1.392
H7	-1.299	1.429	0.057
H8	-0.699	0.523	-1.385
H9	1.012	-1.329	0.043

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5121	1.4226	2.3793	1.1006	1.1060	2.1712	2.1694	1.9448
C2	1.5121		2.4416	1.4090	2.1383	2.1499	1.1016	1.1005	2.5806
O3	1.4226	2.4416		2.8817	2.0334	2.0956	3.3940	2.6892	0.9712
F4	2.3793	1.4090	2.8817		3.3236	2.6378	2.0356	2.0273	2.5049
H5	1.1006	2.1383	2.0334	3.3236		1.7833	2.4881	2.5188	2.8334
H6	1.1060	2.1499	2.0956	2.6378	1.7833		2.4947	3.0780	2.3658
H7	2.1712	1.1016	3.3940	2.0356	2.4881	2.4947		1.8053	3.5983
H8	2.1694	1.1005	2.6892	2.0273	2.5188	3.0780	1.8053		2.8976
H9	1.9448	2.5806	0.9712	2.5049	2.8334	2.3658	3.5983	2.8976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.023	C1	C2	H7	111.371
C1	C2	H8	111.296	C1	O3	H9	107.167
C2	C1	O3	112.566	C2	C1	H5	108.835
C2	C1	H6	109.419	O3	C1	H5	106.697
O3	C1	H6	111.325

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.162
2	C	0.164
3	O	-0.605
4	F	-0.428
5	H	0.115
6	H	0.116
7	H	0.121
8	H	0.127
9	H	0.229

	x	y	z	Total
	-0.441	1.328	0.234	1.419
CHELPG
AIM
ESP

	x	y	z
x	5.449	-0.145	0.068
y	-0.145	5.306	0.059
z	0.068	0.059	4.865

<r²>	82.339
(<r²>)^1/2	9.074

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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