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	hartrees
Energy at 0K	-253.997081
Energy at 298.15K
HF Energy	-253.997081
Nuclear repulsion energy	130.971272

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	3682	3645	22.02	49.71	0.20	0.34
2	A	3016	2984	39.63	57.09	0.48	0.65
3	A	3009	2978	33.04	82.70	0.47	0.64
4	A	2954	2923	33.82	103.86	0.13	0.23
5	A	2903	2873	50.26	113.32	0.21	0.35
6	A	1448	1434	3.53	3.92	0.72	0.83
7	A	1441	1426	2.56	12.02	0.73	0.84
8	A	1392	1377	49.17	7.09	0.64	0.78
9	A	1364	1350	11.94	5.97	0.74	0.85
10	A	1338	1324	0.10	5.79	0.75	0.86
11	A	1226	1213	6.53	9.89	0.72	0.84
12	A	1193	1180	12.44	7.11	0.75	0.86
13	A	1104	1093	15.50	1.85	0.22	0.36
14	A	1066	1055	78.97	2.94	0.74	0.85
15	A	1035	1024	51.65	1.46	0.46	0.63
16	A	876	867	13.20	6.46	0.34	0.51
17	A	846	837	23.11	3.85	0.48	0.64
18	A	508	502	6.19	1.00	0.73	0.84
19	A	433	428	105.09	2.43	0.75	0.86
20	A	310	306	5.67	0.21	0.57	0.72
21	A	161	159	9.81	0.03	0.32	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.697	0.593	0.267
C2	-0.725	0.574	-0.269
O3	1.422	-0.541	-0.180
F4	-1.322	-0.615	0.160
H5	1.223	1.491	-0.102
H6	0.664	0.654	1.376
H7	-1.320	1.428	0.105
H8	-0.727	0.577	-1.375
H9	0.844	-1.298	0.017

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5200	1.4184	2.3548	1.1039	1.1116	2.1886	2.1729	1.9138
C2	1.5200		2.4212	1.3971	2.1596	2.1550	1.1059	1.1054	2.4595
O3	1.4184	2.4212		2.7659	2.0432	2.1033	3.3877	2.7007	0.9736
F4	2.3548	1.3971	2.7659		3.3130	2.6516	2.0436	2.0315	2.2752
H5	1.1039	2.1596	2.0432	3.3130		1.7887	2.5514	2.5011	2.8178
H6	1.1116	2.1550	2.1033	2.6516	1.7887		2.4803	3.0834	2.3853
H7	2.1886	1.1059	3.3877	2.0436	2.5514	2.4803		1.8069	3.4818
H8	2.1729	1.1054	2.7007	2.0315	2.5011	3.0834	1.8069		2.8142
H9	1.9138	2.4595	0.9736	2.2752	2.8178	2.3853	3.4818	2.8142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.583	C1	C2	H7	111.947
C1	C2	H8	110.721	C1	O3	H9	104.742
C2	C1	O3	110.924	C2	C1	H5	109.764
C2	C1	H6	108.957	O3	C1	H5	107.547
O3	C1	H6	111.900

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.105
2	C	-0.108
3	O	-0.391
4	F	-0.141
5	H	0.123
6	H	0.106
7	H	0.112
8	H	0.120
9	H	0.284

	x	y	z	Total
	-0.668	1.099	0.141	1.293
CHELPG
AIM
ESP

	x	y	z
x	4.503	-0.115	0.035
y	-0.115	4.580	0.054
z	0.035	0.054	4.068

<r²>	79.610
(<r²>)^1/2	8.922

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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