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	hartrees
Energy at 0K	-254.047016
Energy at 298.15K
HF Energy	-254.047016
Nuclear repulsion energy	130.280784

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	3644	3606	12.13	59.16	0.25	0.40
2	A	3032	3001	49.38	61.02	0.71	0.83
3	A	3021	2990	34.05	99.30	0.35	0.52
4	A	2970	2939	37.95	125.34	0.14	0.24
5	A	2912	2881	59.14	137.21	0.22	0.36
6	A	1458	1443	4.72	4.36	0.75	0.86
7	A	1452	1436	3.67	11.51	0.75	0.85
8	A	1401	1386	49.06	7.71	0.63	0.78
9	A	1374	1359	10.25	7.02	0.70	0.82
10	A	1351	1337	0.56	6.10	0.72	0.84
11	A	1232	1219	9.53	10.56	0.72	0.84
12	A	1199	1186	16.76	7.00	0.75	0.86
13	A	1101	1089	3.56	2.00	0.55	0.71
14	A	1064	1053	93.09	2.86	0.75	0.85
15	A	1013	1002	56.14	2.30	0.65	0.79
16	A	875	866	16.52	5.24	0.42	0.59
17	A	842	833	37.26	4.16	0.48	0.65
18	A	505	499	9.57	1.27	0.74	0.85
19	A	445	440	137.37	3.20	0.75	0.86
20	A	315	311	12.08	0.42	0.65	0.79
21	A	154	153	11.93	0.05	0.33	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.689	0.582	0.282
C2	-0.715	0.573	-0.282
O3	1.447	-0.525	-0.187
F4	-1.354	-0.608	0.160
H5	1.218	1.492	-0.044
H6	0.633	0.598	1.390
H7	-1.313	1.433	0.065
H8	-0.696	0.540	-1.384
H9	0.924	-1.318	0.032

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5134	1.4219	2.3677	1.1019	1.1096	2.1858	2.1674	1.9309
C2	1.5134		2.4271	1.4136	2.1541	2.1487	1.1034	1.1022	2.5221
O3	1.4219	2.4271		2.8239	2.0350	2.1007	3.3934	2.6762	0.9745
F4	2.3677	1.4136	2.8239		3.3271	2.6305	2.0436	2.0330	2.3898
H5	1.1019	2.1541	2.0350	3.3271		1.7882	2.5343	2.5237	2.8260
H6	1.1096	2.1487	2.1007	2.6305	1.7882		2.4980	3.0770	2.3668
H7	2.1858	1.1034	3.3934	2.0436	2.5343	2.4980		1.8102	3.5457
H8	2.1674	1.1022	2.6762	2.0330	2.5237	3.0770	1.8102		2.8429
H9	1.9309	2.5221	0.9745	2.3898	2.8260	2.3668	3.5457	2.8429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.929	C1	C2	H7	112.349
C1	C2	H8	110.937	C1	O3	H9	105.853
C2	C1	O3	111.516	C2	C1	H5	109.908
C2	C1	H6	109.034	O3	C1	H5	106.795
O3	C1	H6	111.577

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.257
2	C	-0.159
3	O	-0.515
4	F	-0.257
5	H	0.213
6	H	0.199
7	H	0.195
8	H	0.204
9	H	0.378

	x	y	z	Total
	-0.617	1.207	0.240	1.377
CHELPG
AIM
ESP

	x	y	z
x	4.409	-0.131	0.059
y	-0.131	4.496	0.052
z	0.059	0.052	4.010

<r²>	81.045
(<r²>)^1/2	9.003

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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