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	hartrees
Energy at 0K	-254.124570
Energy at 298.15K
HF Energy	-253.884011
Nuclear repulsion energy	131.070095

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	3811	3811	21.97	53.55	0.27	0.43
2	A	3151	3151	44.81	53.94	0.73	0.85
3	A	3130	3130	34.57	87.17	0.36	0.53
4	A	3087	3087	31.89	111.60	0.14	0.25
5	A	3034	3034	52.06	119.10	0.20	0.33
6	A	1533	1533	3.74	4.63	0.74	0.85
7	A	1526	1526	2.94	10.09	0.75	0.86
8	A	1463	1463	39.41	4.73	0.48	0.64
9	A	1437	1437	21.44	4.14	0.72	0.84
10	A	1412	1412	2.54	8.28	0.73	0.85
11	A	1290	1290	9.34	9.72	0.71	0.83
12	A	1246	1246	21.48	5.79	0.75	0.86
13	A	1150	1150	1.78	1.96	0.43	0.61
14	A	1114	1114	94.22	3.90	0.74	0.85
15	A	1061	1061	58.99	2.39	0.71	0.83
16	A	910	910	16.46	5.36	0.36	0.53
17	A	877	877	41.07	4.46	0.40	0.57
18	A	526	526	13.16	1.12	0.74	0.85
19	A	442	442	145.36	2.86	0.74	0.85
20	A	324	324	17.55	0.41	0.60	0.75
21	A	162	162	12.42	0.04	0.30	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	0.581	0.283
C2	-0.715	0.567	-0.282
O3	1.440	-0.518	-0.189
F4	-1.347	-0.605	0.159
H5	1.206	1.484	-0.039
H6	0.629	0.587	1.379
H7	-1.309	1.416	0.062
H8	-0.695	0.532	-1.372
H9	0.951	-1.315	0.040

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5086	1.4152	2.3550	1.0912	1.0974	2.1720	2.1543	1.9297
C2	1.5086		2.4149	1.4024	2.1423	2.1367	1.0920	1.0907	2.5338
O3	1.4152	2.4149		2.8102	2.0213	2.0825	3.3709	2.6575	0.9623
F4	2.3550	1.4024	2.8102		3.3043	2.6105	2.0242	2.0155	2.4082
H5	1.0912	2.1423	2.0213	3.3043		1.7735	2.5174	2.5090	2.8111
H6	1.0974	2.1367	2.0825	2.6105	1.7735		2.4856	3.0532	2.3478
H7	2.1720	1.0920	3.3709	2.0242	2.5174	2.4856		1.7928	3.5450
H8	2.1543	1.0907	2.6575	2.0155	2.5090	3.0532	1.7928		2.8486
H9	1.9297	2.5338	0.9623	2.4082	2.8111	2.3478	3.5450	2.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.939	C1	C2	H7	112.277
C1	C2	H8	110.920	C1	O3	H9	106.972
C2	C1	O3	111.329	C2	C1	H5	109.941
C2	C1	H6	109.128	O3	C1	H5	106.788
O3	C1	H6	111.327

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.221
2	C	-0.115
3	O	-0.563
4	F	-0.298
5	H	0.210
6	H	0.197
7	H	0.194
8	H	0.202
9	H	0.393

	x	y	z	Total
	-0.628	1.336	0.277	1.502
CHELPG
AIM
ESP

	x	y	z
x	4.043	-0.086	0.019
y	-0.086	4.240	0.032
z	0.019	0.032	3.766

<r²>	80.379
(<r²>)^1/2	8.965

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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