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	hartrees
Energy at 0K	-54.475571
Energy at 298.15K
HF Energy	-54.475571
Nuclear repulsion energy	75.709384

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	3769	3654	20.91	61.30	0.26	0.41
2	A	3105	3010	53.56	57.15	0.73	0.84
3	A	3079	2985	44.38	97.17	0.35	0.52
4	A	3039	2946	35.44	131.30	0.14	0.24
5	A	2995	2903	57.09	129.87	0.18	0.31
6	A	1502	1456	1.77	2.55	0.75	0.86
7	A	1496	1450	5.25	13.11	0.75	0.85
8	A	1437	1393	40.27	5.15	0.51	0.67
9	A	1407	1364	25.36	4.57	0.74	0.85
10	A	1380	1338	2.36	9.08	0.75	0.85
11	A	1257	1219	8.31	10.79	0.71	0.83
12	A	1215	1178	20.82	5.95	0.75	0.86
13	A	1121	1087	5.50	2.75	0.37	0.53
14	A	1085	1051	94.33	4.26	0.74	0.85
15	A	1037	1006	69.88	2.98	0.68	0.81
16	A	884	857	17.08	5.99	0.40	0.57
17	A	851	824	39.43	6.19	0.35	0.51
18	A	504	489	12.85	1.07	0.74	0.85
19	A	410	398	131.86	2.47	0.73	0.84
20	A	310	301	19.43	0.41	0.54	0.70
21	A	145	141	12.21	0.04	0.50	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.689	0.579	0.291
C2	-0.722	0.566	-0.289
O3	1.477	-0.515	-0.191
F4	-1.381	-0.606	0.160
H5	1.201	1.499	-0.024
H6	0.631	0.576	1.392
H7	-1.311	1.429	0.052
H8	-0.702	0.524	-1.385
H9	0.997	-1.326	0.043

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5256	1.4315	2.3895	1.0977	1.1029	2.1858	2.1784	1.9463
C2	1.5256		2.4519	1.4180	2.1532	2.1578	1.0984	1.0969	2.5780
O3	1.4315	2.4519		2.8808	2.0391	2.1000	3.4065	2.6926	0.9714
F4	2.3895	1.4180	2.8808		3.3361	2.6390	2.0393	2.0313	2.4874
H5	1.0977	2.1532	2.0391	3.3361		1.7831	2.5132	2.5342	2.8330
H6	1.1029	2.1578	2.1000	2.6390	1.7831		2.5088	3.0806	2.3605
H7	2.1858	1.0984	3.4065	2.0393	2.5132	2.5088		1.8033	3.5938
H8	2.1784	1.0969	2.6926	2.0313	2.5342	3.0806	1.8033		2.8893
H9	1.9463	2.5780	0.9714	2.4874	2.8330	2.3605	3.5938	2.8893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.479	C1	C2	H7	111.779
C1	C2	H8	111.281	C1	O3	H9	106.614
C2	C1	O3	111.981	C2	C1	H5	109.240
C2	C1	H6	109.302	O3	C1	H5	106.708
O3	C1	H6	111.253

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

using model chemistry: B3LYP/CEP-121G*

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	-0.131
2	C	-0.033
3	O	-0.541
4	F	-0.308
5	H	0.159
6	H	0.148
7	H	0.145
8	H	0.154
9	H	0.406

	x	y	z	Total
	-0.541	1.397	0.262	1.521
CHELPG
AIM
ESP

	x	y	z
x	4.432	-0.096	0.009
y	-0.096	4.572	0.037
z	0.009	0.037	4.101

<r²>	69.266
(<r²>)^1/2	8.323

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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