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	hartrees
Energy at 0K	-254.095448
Energy at 298.15K
HF Energy	-254.095448
Nuclear repulsion energy	129.706759

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	3690	3649	31.46	65.58	0.14	0.24
2	A	3022	2989	29.86	53.15	0.73	0.84
3	A	3006	2972	23.95	101.14	0.29	0.46
4	A	2964	2931	26.61	145.74	0.10	0.18
5	A	2923	2890	40.94	155.34	0.14	0.25
6	A	1433	1417	4.57	3.31	0.75	0.86
7	A	1428	1412	4.77	6.73	0.74	0.85
8	A	1370	1354	28.35	4.21	0.29	0.45
9	A	1346	1331	11.42	2.36	0.73	0.84
10	A	1327	1312	0.14	2.42	0.53	0.69
11	A	1218	1204	9.16	4.38	0.71	0.83
12	A	1181	1168	9.64	3.20	0.64	0.78
13	A	1083	1071	11.78	2.76	0.23	0.37
14	A	1056	1044	84.10	1.50	0.74	0.85
15	A	1001	990	76.08	3.43	0.53	0.70
16	A	864	855	16.11	4.54	0.30	0.46
17	A	828	818	31.55	4.24	0.33	0.50
18	A	497	491	8.53	0.77	0.69	0.81
19	A	366	362	82.23	0.88	0.74	0.85
20	A	302	299	31.59	0.53	0.38	0.55
21	A	140	138	10.46	0.10	0.44	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.682	0.571	0.289
C2	-0.716	0.559	-0.286
O3	1.482	-0.507	-0.188
F4	-1.388	-0.602	0.157
H5	1.186	1.499	-0.023
H6	0.625	0.571	1.393
H7	-1.296	1.431	0.054
H8	-0.696	0.521	-1.386
H9	1.020	-1.330	0.045

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5112	1.4251	2.3827	1.1005	1.1058	2.1697	2.1690	1.9469
C2	1.5112		2.4447	1.4131	2.1371	2.1487	1.1014	1.1003	2.5873
O3	1.4251	2.4447		2.8919	2.0342	2.0971	3.3963	2.6897	0.9722
F4	2.3827	1.4131	2.8919		3.3270	2.6372	2.0381	2.0297	2.5182
H5	1.1005	2.1371	2.0342	3.3270		1.7835	2.4843	2.5205	2.8347
H6	1.1058	2.1487	2.0971	2.6372	1.7835		2.4949	3.0770	2.3642
H7	2.1697	1.1014	3.3963	2.0381	2.4843	2.4949		1.8058	3.6046
H8	2.1690	1.1003	2.6897	2.0297	2.5205	3.0770	1.8058		2.9018
H9	1.9469	2.5873	0.9722	2.5182	2.8347	2.3642	3.6046	2.9018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.092	C1	C2	H7	111.330
C1	C2	H8	111.336	C1	O3	H9	107.096
C2	C1	O3	112.697	C2	C1	H5	108.808
C2	C1	H6	109.406	O3	C1	H5	106.599
O3	C1	H6	111.284

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.091
2	C	-0.037
3	O	-0.445
4	F	-0.409
5	H	0.263
6	H	0.170
7	H	0.212
8	H	0.196
9	H	0.141

	x	y	z	Total
	-0.414	1.314	0.236	1.398
CHELPG
AIM
ESP

	x	y	z
x	5.599	-0.160	0.064
y	-0.160	5.485	0.063
z	0.064	0.063	5.037

<r²>	82.595
(<r²>)^1/2	9.088

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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