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	hartrees
Energy at 0K	-254.345747
Energy at 298.15K
HF Energy	-254.345747
Nuclear repulsion energy	130.807117

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	3773	3773	28.91	52.65	0.24	0.39
2	A	3108	3108	46.22	58.57	0.74	0.85
3	A	3086	3086	35.55	95.48	0.32	0.49
4	A	3045	3045	31.97	123.57	0.14	0.25
5	A	2992	2992	53.37	129.79	0.20	0.33
6	A	1505	1505	0.94	1.84	0.75	0.86
7	A	1501	1501	4.54	13.00	0.75	0.86
8	A	1435	1435	39.25	4.95	0.54	0.70
9	A	1412	1412	16.61	4.29	0.71	0.83
10	A	1385	1385	0.75	6.82	0.74	0.85
11	A	1262	1262	8.72	9.30	0.71	0.83
12	A	1222	1222	16.71	5.86	0.75	0.86
13	A	1127	1127	1.77	1.74	0.40	0.57
14	A	1085	1085	95.82	3.71	0.74	0.85
15	A	1037	1037	56.35	2.06	0.68	0.81
16	A	893	893	18.36	5.83	0.34	0.51
17	A	861	861	38.37	4.38	0.41	0.58
18	A	510	510	9.05	1.24	0.74	0.85
19	A	441	441	129.26	2.64	0.75	0.86
20	A	313	313	9.13	0.32	0.61	0.76
21	A	156	156	11.38	0.04	0.33	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.688	0.586	0.282
C2	-0.716	0.574	-0.282
O3	1.436	-0.527	-0.187
F4	-1.342	-0.609	0.160
H5	1.215	1.484	-0.053
H6	0.639	0.602	1.380
H7	-1.313	1.420	0.072
H8	-0.702	0.541	-1.374
H9	0.913	-1.310	0.032

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5129	1.4209	2.3589	1.0933	1.0996	2.1784	2.1625	1.9254
C2	1.5129		2.4191	1.4097	2.1466	2.1440	1.0941	1.0929	2.5097
O3	1.4209	2.4191		2.8005	2.0281	2.0898	3.3789	2.6686	0.9665
F4	2.3589	1.4097	2.8005		3.3111	2.6225	2.0310	2.0214	2.3640
H5	1.0933	2.1466	2.0281	3.3111		1.7782	2.5322	2.5121	2.8114
H6	1.0996	2.1440	2.0898	2.6225	1.7782		2.4883	3.0637	2.3552
H7	2.1784	1.0941	3.3789	2.0310	2.5322	2.4883		1.7986	3.5222
H8	2.1625	1.0929	2.6686	2.0214	2.5121	3.0637	1.7986		2.8302
H9	1.9254	2.5097	0.9665	2.3640	2.8114	2.3552	3.5222	2.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.581	C1	C2	H7	112.369
C1	C2	H8	111.153	C1	O3	H9	105.934
C2	C1	O3	111.049	C2	C1	H5	109.863
C2	C1	H6	109.289	O3	C1	H5	106.817
O3	C1	H6	111.387

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

using model chemistry: TPSSh/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	-0.035
2	C	0.069
3	O	-0.403
4	F	-0.300
5	H	0.109
6	H	0.106
7	H	0.100
8	H	0.110
9	H	0.244

	x	y	z	Total
	-0.575	1.410	0.213	1.538
CHELPG
AIM
ESP

	x	y	z
x	4.298	-0.101	0.043
y	-0.101	4.407	0.039
z	0.043	0.039	3.911

<r²>	80.221
(<r²>)^1/2	8.957

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

using model chemistry: TPSSh/6-311G**

States and conformations

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