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	hartrees
Energy at 0K	-253.973873
Energy at 298.15K
HF Energy	-253.973873
Nuclear repulsion energy	130.572852

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	3609	3550	16.75	56.87	0.23	0.37
2	A	3036	2986	43.97	63.80	0.42	0.59
3	A	3030	2980	37.13	84.90	0.52	0.69
4	A	2975	2926	36.51	109.44	0.14	0.25
5	A	2917	2869	56.41	117.00	0.23	0.37
6	A	1482	1457	2.80	5.94	0.72	0.84
7	A	1473	1449	1.90	14.49	0.73	0.84
8	A	1409	1385	52.54	8.93	0.68	0.81
9	A	1383	1360	17.23	7.49	0.74	0.85
10	A	1358	1336	0.21	8.90	0.74	0.85
11	A	1233	1213	7.74	12.45	0.73	0.84
12	A	1203	1183	14.06	8.73	0.75	0.86
13	A	1114	1096	8.89	2.03	0.35	0.52
14	A	1072	1054	87.03	3.61	0.73	0.85
15	A	1038	1020	51.96	1.86	0.53	0.69
16	A	885	871	12.99	6.49	0.39	0.56
17	A	854	840	27.87	4.42	0.49	0.65
18	A	510	502	7.73	1.22	0.74	0.85
19	A	455	447	128.16	3.62	0.75	0.85
20	A	315	310	7.11	0.26	0.65	0.79
21	A	159	157	11.45	0.04	0.42	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.696	0.590	0.274
C2	-0.721	0.578	-0.274
O3	1.429	-0.538	-0.184
F4	-1.332	-0.614	0.160
H5	1.229	1.490	-0.077
H6	0.653	0.632	1.385
H7	-1.317	1.435	0.091
H8	-0.714	0.572	-1.380
H9	0.855	-1.306	0.023

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5189	1.4214	2.3607	1.1041	1.1124	2.1902	2.1729	1.9189
C2	1.5189		2.4240	1.4076	2.1623	2.1545	1.1063	1.1054	2.4737
O3	1.4214	2.4240		2.7836	2.0412	2.1059	3.3925	2.6935	0.9807
F4	2.3607	1.4076	2.7836		3.3232	2.6441	2.0504	2.0395	2.2981
H5	1.1041	2.1623	2.0412	3.3232		1.7903	2.5519	2.5132	2.8230
H6	1.1124	2.1545	2.1059	2.6441	1.7903		2.4892	3.0843	2.3776
H7	2.1902	1.1063	3.3925	2.0504	2.5519	2.4892		1.8083	3.4978
H8	2.1729	1.1054	2.6935	2.0395	2.5132	3.0843	1.8083		2.8207
H9	1.9189	2.4737	0.9807	2.2981	2.8230	2.3776	3.4978	2.8207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.479	C1	C2	H7	112.129
C1	C2	H8	110.798	C1	O3	H9	104.545
C2	C1	O3	111.011	C2	C1	H5	110.041
C2	C1	H6	108.943	O3	C1	H5	107.184
O3	C1	H6	111.848

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.106
2	C	-0.029
3	O	-0.577
4	F	-0.287
5	H	0.162
6	H	0.146
7	H	0.144
8	H	0.157
9	H	0.389

	x	y	z	Total
	-0.752	1.149	0.200	1.387
CHELPG
AIM
ESP

	x	y	z
x	4.178	-0.124	-0.008
y	-0.124	4.345	0.055
z	-0.008	0.055	3.787

<r²>	80.092
(<r²>)^1/2	8.949

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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