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	hartrees
Energy at 0K	-254.314281
Energy at 298.15K
HF Energy	-254.314281
Nuclear repulsion energy	129.843615

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	3802	3690	39.80	59.45	0.15	0.26
2	A	3120	3028	28.62	51.36	0.74	0.85
3	A	3090	2998	27.21	89.74	0.32	0.48
4	A	3054	2964	24.13	135.43	0.10	0.18
5	A	3012	2923	41.69	136.56	0.13	0.23
6	A	1469	1426	2.60	1.46	0.75	0.85
7	A	1465	1421	6.83	7.67	0.74	0.85
8	A	1413	1371	28.97	3.29	0.27	0.42
9	A	1380	1339	15.55	2.16	0.74	0.85
10	A	1358	1318	0.40	2.56	0.57	0.72
11	A	1247	1210	11.25	4.32	0.69	0.82
12	A	1210	1174	11.52	2.97	0.68	0.81
13	A	1114	1081	16.63	3.07	0.22	0.37
14	A	1092	1060	78.30	1.76	0.75	0.86
15	A	1025	995	75.54	3.44	0.60	0.75
16	A	888	862	16.50	5.47	0.26	0.41
17	A	848	823	37.39	4.49	0.31	0.47
18	A	512	497	9.98	0.78	0.70	0.82
19	A	378	367	93.97	0.89	0.74	0.85
20	A	309	300	30.85	0.43	0.37	0.54
21	A	143	139	10.90	0.10	0.51	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.573	0.289
C2	-0.716	0.563	-0.286
O3	1.475	-0.508	-0.190
F4	-1.383	-0.603	0.157
H5	1.191	1.495	-0.027
H6	0.629	0.569	1.391
H7	-1.300	1.427	0.062
H8	-0.702	0.523	-1.384
H9	1.026	-1.331	0.043

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5126	1.4220	2.3811	1.0994	1.1037	2.1715	2.1725	1.9498
C2	1.5126		2.4399	1.4150	2.1383	2.1501	1.0996	1.0985	2.5942
O3	1.4220	2.4399		2.8800	2.0297	2.0910	3.3919	2.6882	0.9660
F4	2.3811	1.4150	2.8800		3.3262	2.6356	2.0342	2.0265	2.5190
H5	1.0994	2.1383	2.0297	3.3262		1.7844	2.4937	2.5243	2.8322
H6	1.1037	2.1501	2.0910	2.6356	1.7844		2.4953	3.0783	2.3630
H7	2.1715	1.0996	3.3919	2.0342	2.4937	2.4953		1.8068	3.6081
H8	2.1725	1.0985	2.6882	2.0265	2.5243	3.0783	1.8068		2.9088
H9	1.9498	2.5942	0.9660	2.5190	2.8322	2.3630	3.6081	2.9088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.802	C1	C2	H7	111.492
C1	C2	H8	111.636	C1	O3	H9	107.943
C2	C1	O3	112.451	C2	C1	H5	108.870
C2	C1	H6	109.538	O3	C1	H5	106.516
O3	C1	H6	111.135

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	1.126
2	C	1.084
3	O	-0.456
4	F	-0.463
5	H	-0.361
6	H	-0.339
7	H	-0.332
8	H	-0.352
9	H	0.094

	x	y	z	Total
	-0.417	1.455	0.240	1.532
CHELPG
AIM
ESP

	x	y	z
x	5.272	-0.118	0.036
y	-0.118	5.224	0.047
z	0.036	0.047	4.762

<r²>	82.396
(<r²>)^1/2	9.077

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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