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	hartrees
Energy at 0K	-252.869576
Energy at 298.15K
HF Energy	-252.869576
Nuclear repulsion energy	130.387477

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	3445	3314	5.34	53.63	0.24	0.39
2	A	3131	3012	39.47	61.71	0.46	0.63
3	A	3124	3005	28.19	76.50	0.46	0.63
4	A	3073	2956	27.52	91.32	0.17	0.29
5	A	3009	2895	48.77	103.94	0.25	0.41
6	A	1567	1507	2.19	6.93	0.73	0.84
7	A	1563	1504	1.31	17.97	0.74	0.85
8	A	1446	1391	32.45	6.45	0.64	0.78
9	A	1433	1379	26.43	8.52	0.74	0.85
10	A	1415	1361	5.39	13.89	0.75	0.86
11	A	1268	1220	10.66	12.98	0.73	0.84
12	A	1245	1198	15.30	12.63	0.75	0.86
13	A	1135	1092	2.68	3.13	0.55	0.71
14	A	1049	1009	43.34	5.55	0.67	0.80
15	A	1021	982	40.31	0.85	0.57	0.73
16	A	896	862	12.22	5.66	0.42	0.60
17	A	876	842	28.49	7.22	0.29	0.45
18	A	542	522	109.86	6.51	0.75	0.86
19	A	507	487	61.01	1.25	0.74	0.85
20	A	306	295	1.98	0.21	0.63	0.77
21	A	179	172	14.53	0.11	0.58	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.703	0.628	0.269
C2	-0.720	0.615	-0.271
O3	1.377	-0.582	-0.182
F4	-1.281	-0.639	0.163
H5	1.260	1.480	-0.126
H6	0.670	0.702	1.366
H7	-1.324	1.440	0.116
H8	-0.710	0.629	-1.364
H9	0.714	-1.304	0.006

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5227	1.4562	2.3564	1.0916	1.1001	2.1899	2.1596	1.9503
C2	1.5227		2.4164	1.4401	2.1656	2.1495	1.0935	1.0933	2.4117
O3	1.4562	2.4164		2.6807	2.0657	2.1318	3.3876	2.6866	0.9988
F4	2.3564	1.4401	2.6807		3.3206	2.6554	2.0804	2.0649	2.1083
H5	1.0916	2.1656	2.0657	3.3206		1.7833	2.5957	2.4770	2.8404
H6	1.1001	2.1495	2.1318	2.6554	1.7833		2.4672	3.0598	2.4246
H7	2.1899	1.0935	3.3876	2.0804	2.5957	2.4672		1.7957	3.4206
H8	2.1596	1.0933	2.6866	2.0649	2.4770	3.0598	1.7957		2.7640
H9	1.9503	2.4117	0.9988	2.1083	2.8404	2.4246	3.4206	2.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	105.341	C1	C2	H7	112.631
C1	C2	H8	110.205	C1	O3	H9	103.627
C2	C1	O3	108.399	C2	C1	H5	110.786
C2	C1	H6	109.009	O3	C1	H5	107.481
O3	C1	H6	112.263

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

using model chemistry: B3LYP/3-21G*

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	-0.173
2	C	-0.108
3	O	-0.548
4	F	-0.298
5	H	0.207
6	H	0.187
7	H	0.190
8	H	0.207
9	H	0.336

	x	y	z	Total
	-1.042	1.680	0.153	1.983
CHELPG
AIM
ESP

	x	y	z
x	3.588	-0.065	-0.061
y	-0.065	3.977	0.057
z	-0.061	0.057	3.216

<r²>	78.965
(<r²>)^1/2	8.886

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

using model chemistry: B3LYP/3-21G*

States and conformations

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