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	hartrees
Energy at 0K	-254.260319
Energy at 298.15K
HF Energy	-254.260319
Nuclear repulsion energy	129.682237

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	3738	3738	30.43	65.23	0.14	0.25
2	A	3039	3039	38.18	52.19	0.72	0.84
3	A	3020	3020	31.18	99.91	0.30	0.47
4	A	2979	2979	31.63	145.31	0.10	0.18
5	A	2939	2939	46.40	150.81	0.14	0.25
6	A	1460	1460	3.55	3.33	0.75	0.86
7	A	1456	1456	3.85	6.38	0.74	0.85
8	A	1392	1392	27.28	3.57	0.25	0.40
9	A	1371	1371	13.81	1.73	0.74	0.85
10	A	1351	1351	0.57	3.22	0.54	0.70
11	A	1238	1238	9.29	4.33	0.71	0.83
12	A	1197	1197	12.91	2.99	0.64	0.78
13	A	1094	1094	2.94	2.43	0.17	0.29
14	A	1052	1052	93.06	1.96	0.71	0.83
15	A	1002	1002	74.32	3.16	0.56	0.72
16	A	869	869	21.36	4.35	0.34	0.51
17	A	829	829	35.64	5.32	0.27	0.42
18	A	504	504	9.13	0.80	0.69	0.82
19	A	365	365	77.88	0.79	0.72	0.84
20	A	306	306	38.46	0.56	0.37	0.54
21	A	150	150	9.61	0.11	0.52	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.682	0.567	0.291
C2	-0.717	0.555	-0.288
O3	1.490	-0.502	-0.189
F4	-1.398	-0.598	0.157
H5	1.179	1.495	-0.014
H6	0.623	0.560	1.390
H7	-1.291	1.428	0.046
H8	-0.694	0.513	-1.382
H9	1.050	-1.327	0.048

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5138	1.4242	2.3883	1.0957	1.1007	2.1659	2.1667	1.9455
C2	1.5138		2.4489	1.4112	2.1335	2.1475	1.0967	1.0952	2.6028
O3	1.4242	2.4489		2.9107	2.0287	2.0916	3.3930	2.6874	0.9651
F4	2.3883	1.4112	2.9107		3.3244	2.6363	2.0318	2.0246	2.5564
H5	1.0957	2.1335	2.0287	3.3244		1.7764	2.4712	2.5181	2.8259
H6	1.1007	2.1475	2.0916	2.6363	1.7764		2.4947	3.0696	2.3551
H7	2.1659	1.0967	3.3930	2.0318	2.4712	2.4947		1.7978	3.6148
H8	2.1667	1.0952	2.6874	2.0246	2.5181	3.0696	1.7978		2.9103
H9	1.9455	2.6028	0.9651	2.5564	2.8259	2.3551	3.6148	2.9103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.423	C1	C2	H7	111.132
C1	C2	H8	111.284	C1	O3	H9	107.471
C2	C1	O3	112.897	C2	C1	H5	108.631
C2	C1	H6	109.432	O3	C1	H5	106.513
O3	C1	H6	111.226

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-0.117
2	C	-0.123
3	O	-0.644
4	F	-0.584
5	H	0.329
6	H	0.204
7	H	0.349
8	H	0.288
9	H	0.298

	x	y	z	Total
	-0.384	1.309	0.244	1.385
CHELPG
AIM
ESP

	x	y	z
x	5.496	-0.160	0.062
y	-0.160	5.388	0.058
z	0.062	0.058	4.955

<r²>	82.774
(<r²>)^1/2	9.098

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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