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	hartrees
Energy at 0K	-254.219905
Energy at 298.15K
HF Energy	-253.924128
Nuclear repulsion energy	130.882713

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	3851	3851	44.66	54.22	0.16	0.27
2	A	3136	3136	27.39	45.40	0.74	0.85
3	A	3110	3110	25.38	83.74	0.32	0.49
4	A	3073	3073	23.08	121.64	0.11	0.19
5	A	3033	3033	37.28	122.12	0.14	0.24
6	A	1512	1512	3.84	2.85	0.74	0.85
7	A	1507	1507	4.25	5.78	0.75	0.86
8	A	1438	1438	22.35	2.24	0.18	0.31
9	A	1412	1412	16.33	0.95	0.75	0.86
10	A	1389	1389	3.54	4.25	0.63	0.77
11	A	1279	1279	8.80	4.24	0.68	0.81
12	A	1229	1229	15.41	2.77	0.72	0.84
13	A	1136	1136	9.33	2.92	0.14	0.25
14	A	1108	1108	87.99	2.23	0.69	0.82
15	A	1052	1052	75.24	3.11	0.60	0.75
16	A	903	903	16.33	5.03	0.27	0.43
17	A	867	867	35.05	4.57	0.26	0.42
18	A	520	520	10.52	0.70	0.72	0.84
19	A	378	378	94.56	0.64	0.72	0.83
20	A	315	315	34.26	0.36	0.38	0.55
21	A	154	154	11.11	0.10	0.51	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.678	0.572	0.286
C2	-0.716	0.556	-0.284
O3	1.462	-0.504	-0.190
F4	-1.367	-0.600	0.157
H5	1.179	1.488	-0.026
H6	0.625	0.570	1.379
H7	-1.295	1.413	0.057
H8	-0.697	0.520	-1.371
H9	1.020	-1.323	0.052

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5058	1.4141	2.3612	1.0892	1.0937	2.1572	2.1544	1.9397
C2	1.5058		2.4236	1.3982	2.1272	2.1353	1.0895	1.0883	2.5791
O3	1.4141	2.4236		2.8516	2.0184	2.0767	3.3673	2.6660	0.9607
F4	2.3612	1.3982	2.8516		3.2980	2.6132	2.0169	2.0097	2.4959
H5	1.0892	2.1272	2.0184	3.2980		1.7675	2.4773	2.5031	2.8157
H6	1.0937	2.1353	2.0767	2.6132	1.7675		2.4787	3.0514	2.3445
H7	2.1572	1.0895	3.3673	2.0169	2.4773	2.4787		1.7874	3.5836
H8	2.1544	1.0883	2.6660	2.0097	2.5031	3.0514	1.7874		2.8928
H9	1.9397	2.5791	0.9607	2.4959	2.8157	2.3445	3.5836	2.8928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.740	C1	C2	H7	111.440
C1	C2	H8	111.277	C1	O3	H9	107.999
C2	C1	O3	112.160	C2	C1	H5	109.063
C2	C1	H6	109.433	O3	C1	H5	106.752
O3	C1	H6	111.165

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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	0.134
2	C	0.155
3	O	-0.644
4	F	-0.473
5	H	0.145
6	H	0.143
7	H	0.150
8	H	0.155
9	H	0.234

	x	y	z	Total
	-0.474	1.441	0.268	1.540
CHELPG
AIM
ESP

	x	y	z
x	5.023	-0.115	0.035
y	-0.115	4.980	0.040
z	0.035	0.040	4.534

<r²>	81.241
(<r²>)^1/2	9.013

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

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