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	hartrees
Energy at 0K	-254.208619
Energy at 298.15K
HF Energy	-253.939246
Nuclear repulsion energy	130.802188

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	3838	3838	41.68	54.68	0.19	0.32
2	A	3138	3138	31.23	48.04	0.74	0.85
3	A	3113	3113	27.26	86.48	0.32	0.49
4	A	3076	3076	24.17	121.59	0.11	0.20
5	A	3035	3035	39.04	127.36	0.14	0.25
6	A	1511	1511	3.19	3.21	0.75	0.85
7	A	1505	1505	3.49	7.25	0.74	0.85
8	A	1441	1441	24.13	3.04	0.30	0.46
9	A	1416	1416	19.19	1.47	0.75	0.86
10	A	1393	1393	4.00	5.97	0.74	0.85
11	A	1280	1280	8.89	6.18	0.68	0.81
12	A	1232	1232	15.09	3.74	0.74	0.85
13	A	1135	1135	6.25	2.51	0.23	0.37
14	A	1107	1107	88.05	2.91	0.75	0.85
15	A	1052	1052	71.51	2.50	0.64	0.78
16	A	903	903	16.95	4.94	0.31	0.48
17	A	867	867	35.95	4.43	0.32	0.48
18	A	520	520	10.56	0.91	0.74	0.85
19	A	384	384	100.03	1.32	0.71	0.83
20	A	316	316	29.68	0.39	0.57	0.72
21	A	151	151	11.18	0.06	0.62	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	0.574	0.286
C2	-0.715	0.557	-0.284
O3	1.462	-0.507	-0.189
F4	-1.367	-0.601	0.157
H5	1.182	1.487	-0.029
H6	0.625	0.574	1.379
H7	-1.294	1.415	0.056
H8	-0.695	0.522	-1.371
H9	1.008	-1.320	0.047

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5062	1.4163	2.3631	1.0893	1.0939	2.1578	2.1539	1.9369
C2	1.5062		2.4251	1.4002	2.1277	2.1351	1.0895	1.0885	2.5695
O3	1.4163	2.4251		2.8521	2.0203	2.0798	3.3694	2.6671	0.9610
F4	2.3631	1.4002	2.8521		3.3003	2.6157	2.0197	2.0123	2.4843
H5	1.0893	2.1277	2.0203	3.3003		1.7677	2.4785	2.5013	2.8140
H6	1.0939	2.1351	2.0798	2.6157	1.7677		2.4780	3.0509	2.3467
H7	2.1578	1.0895	3.3694	2.0197	2.4785	2.4780		1.7869	3.5753
H8	2.1539	1.0885	2.6671	2.0123	2.5013	3.0509	1.7869		2.8826
H9	1.9369	2.5695	0.9610	2.4843	2.8140	2.3467	3.5753	2.8826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.740	C1	C2	H7	111.455
C1	C2	H8	111.200	C1	O3	H9	107.581
C2	C1	O3	112.126	C2	C1	H5	109.071
C2	C1	H6	109.384	O3	C1	H5	106.750
O3	C1	H6	111.251

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

using model chemistry: B2PLYP/Def2TZVPP

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	0.062
2	C	0.069
3	O	-0.366
4	F	-0.267
5	H	0.070
6	H	0.073
7	H	0.071
8	H	0.087
9	H	0.202

	x	y	z	Total
	-0.464	1.348	0.253	1.448
CHELPG
AIM
ESP

	x	y	z
x	4.707	-0.097	0.023
y	-0.097	4.765	0.026
z	0.023	0.026	4.286

<r²>	81.174
(<r²>)^1/2	9.010

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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