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	hartrees
Energy at 0K	-254.199270
Energy at 298.15K
HF Energy	-254.199270
Nuclear repulsion energy	131.630080

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	3804	3607	30.32	53.43	0.26	0.41
2	A	3149	2986	47.72	52.30	0.71	0.83
3	A	3136	2974	30.73	86.29	0.38	0.55
4	A	3087	2928	31.22	103.31	0.15	0.26
5	A	3034	2877	50.71	109.49	0.21	0.35
6	A	1540	1460	2.47	5.62	0.72	0.84
7	A	1531	1452	2.15	13.41	0.73	0.85
8	A	1465	1389	41.55	5.61	0.63	0.77
9	A	1437	1362	27.47	4.95	0.74	0.85
10	A	1411	1338	2.75	9.85	0.75	0.86
11	A	1287	1220	8.54	11.36	0.72	0.83
12	A	1248	1184	15.79	7.39	0.75	0.86
13	A	1164	1104	29.60	2.69	0.38	0.55
14	A	1128	1070	72.33	3.63	0.75	0.86
15	A	1093	1036	64.30	1.75	0.62	0.76
16	A	921	873	11.93	6.28	0.36	0.53
17	A	889	843	29.55	4.18	0.47	0.64
18	A	527	500	10.10	1.06	0.74	0.85
19	A	439	416	137.31	2.98	0.74	0.85
20	A	322	305	12.55	0.28	0.62	0.76
21	A	159	151	12.15	0.03	0.41	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.689	0.583	0.273
C2	-0.719	0.567	-0.273
O3	1.425	-0.525	-0.185
F4	-1.328	-0.607	0.158
H5	1.210	1.482	-0.068
H6	0.647	0.615	1.373
H7	-1.307	1.418	0.085
H8	-0.710	0.558	-1.367
H9	0.897	-1.306	0.033

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5097	1.4069	2.3442	1.0938	1.1008	2.1718	2.1560	1.9150
C2	1.5097		2.4069	1.3908	2.1443	2.1394	1.0951	1.0943	2.4920
O3	1.4069	2.4069		2.7752	2.0219	2.0814	3.3632	2.6696	0.9668
F4	2.3442	1.3908	2.7752		3.2945	2.6211	2.0261	2.0163	2.3359
H5	1.0938	2.1443	2.0219	3.2945		1.7729	2.5223	2.4955	2.8068
H6	1.1008	2.1394	2.0814	2.6211	1.7729		2.4747	3.0584	2.3553
H7	2.1718	1.0951	3.3632	2.0261	2.5223	2.4747		1.7901	3.5043
H8	2.1560	1.0943	2.6696	2.0163	2.4955	3.0584	1.7901		2.8313
H9	1.9150	2.4920	0.9668	2.3359	2.8068	2.3553	3.5043	2.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.771	C1	C2	H7	111.997
C1	C2	H8	110.775	C1	O3	H9	106.074
C2	C1	O3	111.177	C2	C1	H5	109.872
C2	C1	H6	109.073	O3	C1	H5	107.247
O3	C1	H6	111.616

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

using model chemistry: mPW1PW91/6-31G*

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	-0.111
2	C	-0.020
3	O	-0.629
4	F	-0.326
5	H	0.178
6	H	0.162
7	H	0.160
8	H	0.172
9	H	0.414

	x	y	z	Total
	-0.731	1.241	0.244	1.461
CHELPG
AIM
ESP

	x	y	z
x	3.902	-0.094	-0.018
y	-0.094	4.113	0.041
z	-0.018	0.041	3.634

<r²>	79.216
(<r²>)^1/2	8.900

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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