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	hartrees
Energy at 0K	-252.873254
Energy at 298.15K
HF Energy	-252.873254
Nuclear repulsion energy	130.268812

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	3421	3304	5.56	52.45	0.23	0.38
2	A	3130	3022	41.52	68.94	0.41	0.58
3	A	3121	3014	32.86	77.50	0.52	0.69
4	A	3066	2961	32.16	102.48	0.16	0.28
5	A	3004	2901	52.56	110.04	0.25	0.41
6	A	1565	1511	1.57	6.62	0.72	0.84
7	A	1560	1506	0.89	18.16	0.74	0.85
8	A	1440	1391	36.73	7.55	0.65	0.79
9	A	1424	1376	21.34	8.23	0.74	0.85
10	A	1404	1356	3.70	12.91	0.75	0.86
11	A	1258	1215	10.84	13.05	0.73	0.84
12	A	1234	1192	14.92	12.94	0.75	0.86
13	A	1125	1086	3.44	3.52	0.55	0.71
14	A	1040	1004	39.16	5.46	0.66	0.79
15	A	1009	974	42.33	1.11	0.63	0.77
16	A	890	859	12.01	6.51	0.38	0.55
17	A	871	841	26.73	6.94	0.30	0.46
18	A	543	524	132.67	6.51	0.75	0.86
19	A	496	479	36.81	1.26	0.74	0.85
20	A	295	285	1.91	0.22	0.67	0.80
21	A	176	170	15.09	0.13	0.61	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.705	0.634	0.272
C2	-0.719	0.621	-0.273
O3	1.369	-0.589	-0.184
F4	-1.274	-0.641	0.165
H5	1.271	1.478	-0.127
H6	0.672	0.705	1.370
H7	-1.333	1.440	0.113
H8	-0.707	0.628	-1.367
H9	0.686	-1.297	0.008

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5246	1.4640	2.3560	1.0921	1.1009	2.1972	2.1628	1.9483
C2	1.5246		2.4150	1.4465	2.1715	2.1540	1.0942	1.0938	2.3940
O3	1.4640	2.4150		2.6665	2.0699	2.1390	3.3921	2.6814	1.0024
F4	2.3560	1.4465	2.6665		3.3243	2.6546	2.0828	2.0687	2.0725
H5	1.0921	2.1715	2.0699	3.3243		1.7883	2.6150	2.4839	2.8389
H6	1.1009	2.1540	2.1390	2.6546	1.7883		2.4773	3.0651	2.4209
H7	2.1972	1.0942	3.3921	2.0828	2.6150	2.4773		1.8005	3.4026
H8	2.1628	1.0938	2.6814	2.0687	2.4839	3.0651	1.8005		2.7454
H9	1.9483	2.3940	1.0024	2.0725	2.8389	2.4209	3.4026	2.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	104.897	C1	C2	H7	113.046
C1	C2	H8	110.298	C1	O3	H9	102.744
C2	C1	O3	107.794	C2	C1	H5	111.092
C2	C1	H6	109.192	O3	C1	H5	107.254
O3	C1	H6	112.242

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

using model chemistry: TPSSh/3-21G*

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	-0.209
2	C	-0.140
3	O	-0.549
4	F	-0.296
5	H	0.223
6	H	0.203
7	H	0.204
8	H	0.223
9	H	0.340

	x	y	z	Total
	-1.062	1.744	0.151	2.047
CHELPG
AIM
ESP

	x	y	z
x	3.687	-0.076	-0.054
y	-0.076	4.023	0.063
z	-0.054	0.063	3.263

<r²>	78.829
(<r²>)^1/2	8.879

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

using model chemistry: TPSSh/3-21G*

States and conformations

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