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	hartrees
Energy at 0K	-254.316976
Energy at 298.15K
HF Energy	-254.316976
Nuclear repulsion energy	130.000184

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	3754	3754	32.11	59.32	0.15	0.26
2	A	3117	3117	35.33	53.73	0.74	0.85
3	A	3089	3089	31.18	94.09	0.32	0.49
4	A	3049	3049	29.09	143.91	0.10	0.18
5	A	3006	3006	46.92	141.30	0.13	0.24
6	A	1482	1482	2.04	1.76	0.75	0.86
7	A	1477	1477	4.68	7.94	0.74	0.85
8	A	1413	1413	30.08	3.42	0.28	0.43
9	A	1381	1381	14.29	1.98	0.73	0.85
10	A	1356	1356	0.35	2.76	0.54	0.70
11	A	1244	1244	9.17	4.51	0.69	0.81
12	A	1206	1206	10.97	3.14	0.68	0.81
13	A	1111	1111	6.84	2.88	0.16	0.28
14	A	1085	1085	89.06	2.18	0.73	0.85
15	A	1020	1020	70.88	3.23	0.57	0.72
16	A	885	885	16.46	6.26	0.23	0.37
17	A	845	845	36.34	4.23	0.30	0.47
18	A	503	503	9.96	0.78	0.70	0.82
19	A	384	384	97.07	0.81	0.75	0.86
20	A	302	302	19.92	0.39	0.33	0.49
21	A	137	137	10.89	0.10	0.41	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.686	0.581	0.285
C2	-0.716	0.571	-0.284
O3	1.460	-0.519	-0.188
F4	-1.367	-0.608	0.158
H5	1.204	1.491	-0.046
H6	0.640	0.588	1.387
H7	-1.309	1.424	0.075
H8	-0.710	0.534	-1.381
H9	0.974	-1.326	0.039

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5136	1.4252	2.3760	1.0984	1.1031	2.1761	2.1746	1.9443
C2	1.5136		2.4354	1.4174	2.1424	2.1522	1.0988	1.0975	2.5613
O3	1.4252	2.4354		2.8494	2.0307	2.0926	3.3922	2.6909	0.9693
F4	2.3760	1.4174	2.8494		3.3253	2.6395	2.0342	2.0262	2.4518
H5	1.0984	2.1424	2.0307	3.3253		1.7861	2.5167	2.5219	2.8278
H6	1.1031	2.1522	2.0926	2.6395	1.7861		2.4935	3.0803	2.3651
H7	2.1761	1.0988	3.3922	2.0342	2.5167	2.4935		1.8079	3.5743
H8	2.1746	1.0975	2.6909	2.0262	2.5219	3.0803	1.8079		2.8836
H9	1.9443	2.5613	0.9693	2.4518	2.8278	2.3651	3.5743	2.8836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.273	C1	C2	H7	111.828
C1	C2	H8	111.785	C1	O3	H9	107.038
C2	C1	O3	111.893	C2	C1	H5	109.181
C2	C1	H6	109.669	O3	C1	H5	106.441
O3	C1	H6	111.082

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

using model chemistry: TPSSh/daug-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	1.077
2	C	1.354
3	O	-0.868
4	F	-0.499
5	H	-0.462
6	H	-0.366
7	H	-0.319
8	H	-0.329
9	H	0.412

	x	y	z	Total
	-0.470	1.482	0.214	1.569
CHELPG
AIM
ESP

	x	y	z
x	5.366	-0.138	0.049
y	-0.138	5.303	0.053
z	0.049	0.053	4.841

<r²>	81.727
(<r²>)^1/2	9.040

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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