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	hartrees
Energy at 0K	-252.809559
Energy at 298.15K
HF Energy	-252.809559
Nuclear repulsion energy	130.844466

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	3532	3372	9.44	54.48	0.25	0.40
2	A	3162	3018	36.65	55.91	0.53	0.69
3	A	3155	3012	22.96	79.49	0.44	0.61
4	A	3099	2959	25.53	92.03	0.16	0.28
5	A	3040	2902	44.06	105.04	0.24	0.39
6	A	1570	1498	2.83	7.29	0.73	0.85
7	A	1564	1493	2.27	16.83	0.74	0.85
8	A	1449	1384	15.74	4.87	0.67	0.80
9	A	1440	1374	35.12	8.17	0.71	0.83
10	A	1423	1358	8.20	14.16	0.75	0.86
11	A	1280	1222	10.74	12.54	0.72	0.84
12	A	1256	1199	16.66	11.78	0.75	0.86
13	A	1142	1090	1.59	2.96	0.52	0.68
14	A	1080	1031	48.61	5.71	0.68	0.81
15	A	1041	994	45.48	0.88	0.58	0.73
16	A	913	871	11.56	6.57	0.37	0.55
17	A	890	850	28.63	6.01	0.32	0.49
18	A	531	506	91.85	5.86	0.75	0.86
19	A	506	483	90.44	1.38	0.74	0.85
20	A	307	293	2.05	0.19	0.63	0.77
21	A	171	163	16.18	0.11	0.61	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.698	0.621	0.272
C2	-0.715	0.607	-0.273
O3	1.378	-0.574	-0.183
F4	-1.283	-0.632	0.163
H5	1.252	1.479	-0.111
H6	0.659	0.685	1.369
H7	-1.317	1.439	0.100
H8	-0.695	0.612	-1.366
H9	0.733	-1.305	0.007

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5156	1.4479	2.3475	1.0907	1.0990	2.1821	2.1506	1.9448
C2	1.5156		2.4050	1.4319	2.1580	2.1427	1.0924	1.0923	2.4155
O3	1.4479	2.4050		2.6841	2.0578	2.1232	3.3754	2.6650	0.9931
F4	2.3475	1.4319	2.6841		3.3108	2.6381	2.0725	2.0572	2.1316
H5	1.0907	2.1580	2.0578	3.3108		1.7813	2.5784	2.4733	2.8345
H6	1.0990	2.1427	2.1232	2.6381	1.7813		2.4665	3.0521	2.4125
H7	2.1821	1.0924	3.3754	2.0725	2.5784	2.4665		1.7940	3.4268
H8	2.1506	1.0923	2.6650	2.0572	2.4733	3.0521	1.7940		2.7567
H9	1.9448	2.4155	0.9931	2.1316	2.8345	2.4125	3.4268	2.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	105.548	C1	C2	H7	112.580
C1	C2	H8	110.052	C1	O3	H9	104.087
C2	C1	O3	108.477	C2	C1	H5	110.737
C2	C1	H6	109.037	O3	C1	H5	107.482
O3	C1	H6	112.227

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

using model chemistry: mPW1PW91/3-21G

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	-0.222
2	C	-0.148
3	O	-0.570
4	F	-0.309
5	H	0.234
6	H	0.214
7	H	0.214
8	H	0.232
9	H	0.354

	x	y	z	Total
	-1.025	1.695	0.170	1.988
CHELPG
AIM
ESP

	x	y	z
x	3.529	-0.057	-0.058
y	-0.057	3.907	0.054
z	-0.058	0.054	3.200

<r²>	78.586
(<r²>)^1/2	8.865

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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