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	hartrees
Energy at 0K	-254.376802
Energy at 298.15K
HF Energy	-254.376802
Nuclear repulsion energy	130.433925

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	3829	3829	41.83	55.69	0.17	0.29
2	A	3094	3094	30.23	47.99	0.74	0.85
3	A	3071	3071	28.41	92.45	0.28	0.43
4	A	3037	3037	22.71	121.45	0.12	0.21
5	A	2995	2995	39.01	127.55	0.15	0.26
6	A	1495	1495	3.95	3.05	0.75	0.85
7	A	1491	1491	4.34	6.02	0.75	0.86
8	A	1423	1423	23.99	2.48	0.23	0.37
9	A	1400	1400	14.96	1.02	0.75	0.85
10	A	1379	1379	3.51	4.21	0.63	0.78
11	A	1267	1267	9.52	4.38	0.69	0.82
12	A	1219	1219	16.44	2.86	0.71	0.83
13	A	1123	1123	9.85	2.63	0.17	0.30
14	A	1090	1090	88.93	1.99	0.72	0.84
15	A	1038	1038	77.85	3.12	0.59	0.74
16	A	892	892	17.23	4.56	0.32	0.49
17	A	855	855	34.31	4.72	0.28	0.44
18	A	516	516	10.23	0.74	0.72	0.83
19	A	374	374	91.98	0.70	0.71	0.83
20	A	312	312	36.34	0.40	0.39	0.56
21	A	149	149	10.92	0.10	0.52	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.570	0.287
C2	-0.717	0.554	-0.285
O3	1.474	-0.501	-0.190
F4	-1.380	-0.600	0.157
H5	1.178	1.491	-0.021
H6	0.626	0.565	1.382
H7	-1.295	1.416	0.054
H8	-0.700	0.517	-1.374
H9	1.044	-1.327	0.051

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5095	1.4164	2.3717	1.0914	1.0961	2.1611	2.1604	1.9464
C2	1.5095		2.4340	1.4017	2.1301	2.1406	1.0917	1.0906	2.5989
O3	1.4164	2.4340		2.8761	2.0211	2.0801	3.3770	2.6772	0.9621
F4	2.3717	1.4017	2.8761		3.3077	2.6232	2.0205	2.0133	2.5323
H5	1.0914	2.1301	2.0211	3.3077		1.7691	2.4750	2.5110	2.8224
H6	1.0961	2.1406	2.0801	2.6232	1.7691		2.4857	3.0592	2.3513
H7	2.1611	1.0917	3.3770	2.0205	2.4750	2.4857		1.7896	3.6053
H8	2.1604	1.0906	2.6772	2.0133	2.5110	3.0592	1.7896		2.9113
H9	1.9464	2.5989	0.9621	2.5323	2.8224	2.3513	3.6053	2.9113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.062	C1	C2	H7	111.346
C1	C2	H8	111.367	C1	O3	H9	108.324
C2	C1	O3	112.550	C2	C1	H5	108.909
C2	C1	H6	109.460	O3	C1	H5	106.686
O3	C1	H6	111.135

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

using model chemistry: B3LYPultrafine/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	0.112
2	C	0.130
3	O	-0.624
4	F	-0.456
5	H	0.145
6	H	0.144
7	H	0.152
8	H	0.157
9	H	0.239

	x	y	z	Total
	-0.432	1.407	0.266	1.495
CHELPG
AIM
ESP

	x	y	z
x	5.121	-0.123	0.043
y	-0.123	5.051	0.043
z	0.043	0.043	4.606

<r²>	81.896
(<r²>)^1/2	9.050

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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