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	hartrees
Energy at 0K	-254.384797
Energy at 298.15K
HF Energy	-254.384797
Nuclear repulsion energy	130.296637

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	3805	3681	40.91	59.97	0.15	0.26
2	A	3098	2997	29.90	48.20	0.74	0.85
3	A	3075	2975	28.11	95.98	0.26	0.42
4	A	3042	2943	23.03	128.58	0.11	0.20
5	A	3001	2903	38.80	138.19	0.14	0.24
6	A	1493	1445	3.87	3.05	0.75	0.86
7	A	1489	1441	4.27	5.99	0.74	0.85
8	A	1422	1376	22.97	2.38	0.21	0.35
9	A	1399	1353	15.75	0.92	0.74	0.85
10	A	1378	1333	3.89	4.33	0.56	0.72
11	A	1264	1223	10.13	4.10	0.69	0.82
12	A	1218	1179	14.89	2.73	0.68	0.81
13	A	1121	1084	7.40	2.77	0.18	0.31
14	A	1087	1052	90.24	2.06	0.73	0.85
15	A	1035	1001	78.29	3.20	0.57	0.73
16	A	891	862	17.67	4.65	0.30	0.46
17	A	854	826	35.14	4.87	0.26	0.41
18	A	515	498	10.29	0.76	0.70	0.82
19	A	369	357	82.69	0.79	0.72	0.83
20	A	309	299	41.40	0.51	0.39	0.56
21	A	146	141	10.96	0.11	0.48	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	0.570	0.289
C2	-0.716	0.555	-0.285
O3	1.477	-0.501	-0.190
F4	-1.383	-0.600	0.156
H5	1.177	1.491	-0.017
H6	0.623	0.562	1.383
H7	-1.294	1.418	0.052
H8	-0.698	0.517	-1.375
H9	1.049	-1.329	0.053

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5087	1.4188	2.3741	1.0912	1.0957	2.1600	2.1598	1.9485
C2	1.5087		2.4360	1.4048	2.1293	2.1398	1.0915	1.0904	2.6038
O3	1.4188	2.4360		2.8820	2.0220	2.0817	3.3788	2.6773	0.9629
F4	2.3741	1.4048	2.8820		3.3101	2.6231	2.0226	2.0156	2.5406
H5	1.0912	2.1293	2.0220	3.3101		1.7692	2.4730	2.5114	2.8235
H6	1.0957	2.1398	2.0817	2.6231	1.7692		2.4858	3.0584	2.3501
H7	2.1600	1.0915	3.3788	2.0226	2.4730	2.4858		1.7897	3.6098
H8	2.1598	1.0904	2.6773	2.0156	2.5114	3.0584	1.7897		2.9152
H9	1.9485	2.6038	0.9629	2.5406	2.8235	2.3501	3.6098	2.9152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.089	C1	C2	H7	111.329
C1	C2	H8	111.379	C1	O3	H9	108.264
C2	C1	O3	112.595	C2	C1	H5	108.911
C2	C1	H6	109.470	O3	C1	H5	106.605
O3	C1	H6	111.108

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.085
2	C	-0.021
3	O	-0.492
4	F	-0.456
5	H	0.289
6	H	0.189
7	H	0.227
8	H	0.212
9	H	0.137

	x	y	z	Total
	-0.412	1.397	0.270	1.481
CHELPG
AIM
ESP

	x	y	z
x	5.252	-0.135	0.044
y	-0.135	5.202	0.045
z	0.044	0.045	4.752

<r²>	82.060
(<r²>)^1/2	9.059

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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