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	hartrees
Energy at 0K	-254.277185
Energy at 298.15K
HF Energy	-254.277185
Nuclear repulsion energy	130.868182

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	3860	3695	42.62	53.64	0.17	0.29
2	A	3102	2969	29.84	46.75	0.74	0.85
3	A	3082	2950	26.17	88.71	0.30	0.46
4	A	3042	2912	24.02	122.22	0.11	0.20
5	A	3001	2873	39.47	128.09	0.14	0.25
6	A	1488	1425	4.08	2.66	0.75	0.86
7	A	1484	1420	5.30	6.19	0.75	0.85
8	A	1423	1362	25.22	2.52	0.23	0.38
9	A	1396	1336	16.78	1.76	0.74	0.85
10	A	1377	1318	1.20	3.31	0.63	0.77
11	A	1269	1214	9.25	4.31	0.69	0.82
12	A	1221	1169	13.33	2.98	0.71	0.83
13	A	1132	1083	38.44	3.07	0.23	0.37
14	A	1104	1057	65.06	1.40	0.74	0.85
15	A	1056	1011	82.43	2.96	0.57	0.73
16	A	897	859	13.61	4.46	0.29	0.45
17	A	861	825	30.04	4.06	0.31	0.47
18	A	514	492	9.71	0.69	0.72	0.84
19	A	375	359	91.87	0.67	0.71	0.83
20	A	310	297	35.37	0.37	0.41	0.58
21	A	147	141	10.72	0.09	0.52	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	0.567	0.284
C2	-0.716	0.550	-0.282
O3	1.468	-0.501	-0.188
F4	-1.374	-0.596	0.156
H5	1.175	1.490	-0.027
H6	0.628	0.569	1.381
H7	-1.291	1.416	0.056
H8	-0.699	0.517	-1.374
H9	1.030	-1.322	0.049

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5064	1.4092	2.3639	1.0926	1.0976	2.1581	2.1568	1.9352
C2	1.5064		2.4259	1.3929	2.1270	2.1381	1.0932	1.0922	2.5810
O3	1.4092	2.4259		2.8650	2.0185	2.0768	3.3689	2.6716	0.9605
F4	2.3639	1.3929	2.8650		3.2991	2.6201	2.0170	2.0094	2.5133
H5	1.0926	2.1270	2.0185	3.2991		1.7688	2.4685	2.5042	2.8162
H6	1.0976	2.1381	2.0768	2.6201	1.7688		2.4810	3.0577	2.3473
H7	2.1581	1.0932	3.3689	2.0170	2.4685	2.4810		1.7897	3.5893
H8	2.1568	1.0922	2.6716	2.0094	2.5042	3.0577	1.7897		2.8970
H9	1.9352	2.5810	0.9605	2.5133	2.8162	2.3473	3.5893	2.8970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.178	C1	C2	H7	111.235
C1	C2	H8	111.195	C1	O3	H9	108.006
C2	C1	O3	112.577	C2	C1	H5	108.805
C2	C1	H6	109.387	O3	C1	H5	106.894
O3	C1	H6	111.282

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	0.164
2	C	0.185
3	O	-0.627
4	F	-0.451
5	H	0.121
6	H	0.124
7	H	0.127
8	H	0.133
9	H	0.225

	x	y	z	Total
	-0.447	1.339	0.259	1.435
CHELPG
AIM
ESP

	x	y	z
x	5.064	-0.123	0.048
y	-0.123	4.994	0.045
z	0.048	0.045	4.568

<r²>	81.266
(<r²>)^1/2	9.015

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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