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	hartrees
Energy at 0K	-254.099041
Energy at 298.15K
HF Energy	-254.099041
Nuclear repulsion energy	131.353905

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	3863	3712	40.19	53.02	0.21	0.35
2	A	3112	2991	35.25	49.48	0.74	0.85
3	A	3095	2975	28.00	91.63	0.32	0.48
4	A	3052	2933	26.03	121.12	0.12	0.21
5	A	3010	2893	42.06	132.59	0.16	0.28
6	A	1491	1433	3.85	3.08	0.74	0.85
7	A	1486	1428	4.46	8.19	0.74	0.85
8	A	1432	1376	30.57	3.36	0.32	0.48
9	A	1404	1349	19.70	2.88	0.75	0.86
10	A	1384	1330	1.27	4.47	0.74	0.85
11	A	1273	1223	9.53	6.26	0.69	0.81
12	A	1230	1182	11.74	4.20	0.74	0.85
13	A	1143	1099	50.02	3.01	0.49	0.66
14	A	1117	1073	53.95	1.78	0.65	0.78
15	A	1073	1031	76.21	1.99	0.61	0.76
16	A	906	871	13.57	4.86	0.30	0.46
17	A	872	838	29.52	3.47	0.43	0.61
18	A	519	499	9.47	0.87	0.73	0.84
19	A	386	371	100.72	1.74	0.74	0.85
20	A	314	302	27.21	0.47	0.60	0.75
21	A	151	145	11.08	0.05	0.44	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.572	0.281
C2	-0.715	0.554	-0.279
O3	1.452	-0.508	-0.186
F4	-1.357	-0.598	0.157
H5	1.182	1.487	-0.041
H6	0.629	0.585	1.378
H7	-1.294	1.417	0.062
H8	-0.696	0.526	-1.372
H9	0.982	-1.314	0.042

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5031	1.4067	2.3521	1.0929	1.0983	2.1582	2.1507	1.9247
C2	1.5031		2.4142	1.3891	2.1273	2.1334	1.0938	1.0929	2.5439
O3	1.4067	2.4142		2.8305	2.0190	2.0779	3.3618	2.6619	0.9603
F4	2.3521	1.3891	2.8305		3.2916	2.6139	2.0181	2.0094	2.4487
H5	1.0929	2.1273	2.0190	3.2916		1.7704	2.4787	2.4941	2.8101
H6	1.0983	2.1334	2.0779	2.6139	1.7704		2.4736	3.0524	2.3485
H7	2.1582	1.0938	3.3618	2.0181	2.4787	2.4736		1.7905	3.5549
H8	2.1507	1.0929	2.6619	2.0094	2.4941	3.0524	1.7905		2.8637
H9	1.9247	2.5439	0.9603	2.4487	2.8101	2.3485	3.5549	2.8637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.768	C1	C2	H7	111.443
C1	C2	H8	110.898	C1	O3	H9	107.303
C2	C1	O3	112.086	C2	C1	H5	109.042
C2	C1	H6	109.203	O3	C1	H5	107.085
O3	C1	H6	111.499

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

using model chemistry: PBE1PBE/cc-pVTZ

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	0.006
2	C	0.098
3	O	-0.339
4	F	-0.246
5	H	0.084
6	H	0.063
7	H	0.059
8	H	0.066
9	H	0.209

	x	y	z	Total
	-0.474	1.213	0.231	1.323
CHELPG
AIM
ESP

	x	y	z
x	4.598	-0.102	0.050
y	-0.102	4.650	0.035
z	0.050	0.035	4.204

<r²>	80.282
(<r²>)^1/2	8.960

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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