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	hartrees
Energy at 0K	-254.280338
Energy at 298.15K
HF Energy	-254.280338
Nuclear repulsion energy	130.757546

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	3751	3639	31.37	56.70	0.25	0.39
2	A	3094	3001	46.44	63.12	0.74	0.85
3	A	3075	2983	35.97	100.48	0.31	0.47
4	A	3033	2942	29.59	122.43	0.15	0.26
5	A	2974	2885	55.55	132.29	0.21	0.35
6	A	1471	1427	0.63	1.77	0.73	0.84
7	A	1468	1424	6.48	15.07	0.74	0.85
8	A	1428	1385	46.76	5.67	0.55	0.71
9	A	1398	1356	18.33	5.49	0.74	0.85
10	A	1374	1333	0.48	5.88	0.75	0.86
11	A	1252	1214	10.07	9.94	0.71	0.83
12	A	1220	1184	12.01	7.40	0.75	0.86
13	A	1126	1092	20.14	2.27	0.51	0.67
14	A	1099	1066	77.73	3.14	0.72	0.84
15	A	1048	1017	56.64	2.15	0.67	0.80
16	A	899	872	16.53	6.08	0.35	0.52
17	A	864	838	34.31	4.05	0.47	0.64
18	A	521	505	7.67	1.32	0.74	0.85
19	A	436	423	119.20	3.07	0.75	0.86
20	A	318	308	9.67	0.33	0.63	0.77
21	A	155	150	11.08	0.05	0.22	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.692	0.583	0.275
C2	-0.718	0.571	-0.276
O3	1.436	-0.529	-0.185
F4	-1.342	-0.609	0.159
H5	1.215	1.491	-0.068
H6	0.647	0.620	1.384
H7	-1.311	1.430	0.084
H8	-0.711	0.555	-1.378
H9	0.906	-1.312	0.032

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5138	1.4145	2.3605	1.1028	1.1099	2.1828	2.1690	1.9221
C2	1.5138		2.4200	1.4041	2.1504	2.1490	1.1037	1.1031	2.5053
O3	1.4145	2.4200		2.8001	2.0353	2.0981	3.3841	2.6848	0.9704
F4	2.3605	1.4041	2.8001		3.3166	2.6394	2.0407	2.0290	2.3581
H5	1.1028	2.1504	2.0353	3.3166		1.7861	2.5307	2.5102	2.8218
H6	1.1099	2.1490	2.0981	2.6394	1.7861		2.4853	3.0786	2.3713
H7	2.1828	1.1037	3.3841	2.0407	2.5307	2.4853		1.8069	3.5258
H8	2.1690	1.1031	2.6848	2.0290	2.5102	3.0786	1.8069		2.8442
H9	1.9221	2.5053	0.9704	2.3581	2.8218	2.3713	3.5258	2.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.933	C1	C2	H7	112.056
C1	C2	H8	110.986	C1	O3	H9	105.898
C2	C1	O3	111.423	C2	C1	H5	109.539
C2	C1	H6	109.016	O3	C1	H5	107.257
O3	C1	H6	111.859

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

using model chemistry: B3LYP/cc-pVDZ

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	0.119
2	C	0.204
3	O	-0.271
4	F	-0.264
5	H	0.021
6	H	0.011
7	H	0.013
8	H	0.023
9	H	0.143

	x	y	z	Total
	-0.523	1.228	0.171	1.346
CHELPG
AIM
ESP

	x	y	z
x	4.115	-0.099	0.030
y	-0.099	4.302	0.044
z	0.030	0.044	3.805

<r²>	80.237
(<r²>)^1/2	8.958

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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