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	hartrees
Energy at 0K	-252.803570
Energy at 298.15K
HF Energy	-252.803570
Nuclear repulsion energy	130.431396

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	3585	3585	8.91	58.27	0.26	0.41
2	A	3169	3169	33.76	56.12	0.49	0.66
3	A	3162	3162	23.20	77.12	0.49	0.66
4	A	3106	3106	23.62	92.21	0.16	0.28
5	A	3053	3053	41.48	102.58	0.24	0.39
6	A	1574	1574	2.87	7.80	0.73	0.85
7	A	1570	1570	2.76	17.19	0.74	0.85
8	A	1455	1455	4.76	3.26	0.72	0.84
9	A	1444	1444	31.98	6.85	0.68	0.81
10	A	1427	1427	19.04	16.47	0.75	0.86
11	A	1285	1285	10.41	12.94	0.72	0.84
12	A	1262	1262	18.32	11.53	0.75	0.86
13	A	1147	1147	1.39	2.85	0.49	0.66
14	A	1081	1081	50.79	6.07	0.71	0.83
15	A	1043	1043	47.50	0.84	0.59	0.74
16	A	914	914	10.42	5.70	0.43	0.60
17	A	888	888	31.20	7.15	0.29	0.44
18	A	519	519	12.99	3.57	0.75	0.86
19	A	494	494	175.57	3.64	0.74	0.85
20	A	307	307	3.14	0.18	0.61	0.76
21	A	145	145	18.38	0.11	0.68	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.696	0.615	0.278
C2	-0.716	0.601	-0.277
O3	1.397	-0.564	-0.184
F4	-1.304	-0.629	0.163
H5	1.243	1.482	-0.094
H6	0.650	0.666	1.374
H7	-1.311	1.442	0.087
H8	-0.689	0.600	-1.369
H9	0.786	-1.316	0.011

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5180	1.4472	2.3584	1.0904	1.0984	2.1794	2.1519	1.9509
C2	1.5180		2.4155	1.4326	2.1560	2.1444	1.0923	1.0921	2.4524
O3	1.4472	2.4155		2.7242	2.0539	2.1211	3.3812	2.6664	0.9885
F4	2.3584	1.4326	2.7242		3.3180	2.6389	2.0722	2.0577	2.2048
H5	1.0904	2.1560	2.0539	3.3180		1.7810	2.5608	2.4770	2.8368
H6	1.0984	2.1444	2.1211	2.6389	1.7810		2.4704	3.0530	2.4091
H7	2.1794	1.0923	3.3812	2.0722	2.5608	2.4704		1.7939	3.4649
H8	2.1519	1.0921	2.6664	2.0577	2.4770	3.0530	1.7939		2.7832
H9	1.9509	2.4524	0.9885	2.2048	2.8368	2.4091	3.4649	2.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	106.087	C1	C2	H7	112.191
C1	C2	H8	109.992	C1	O3	H9	104.876
C2	C1	O3	109.076	C2	C1	H5	110.422
C2	C1	H6	109.037	O3	C1	H5	107.236
O3	C1	H6	112.144

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

using model chemistry: wB97X-D/3-21G

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	-0.207
2	C	-0.135
3	O	-0.576
4	F	-0.316
5	H	0.230
6	H	0.209
7	H	0.209
8	H	0.228
9	H	0.357

	x	y	z	Total
	-0.970	1.663	0.194	1.935
CHELPG
AIM
ESP

	x	y	z
x	3.457	-0.044	-0.071
y	-0.044	3.878	0.044
z	-0.071	0.044	3.197

<r²>	79.337
(<r²>)^1/2	8.907

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

using model chemistry: wB97X-D/3-21G

States and conformations

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