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	hartrees
Energy at 0K	-254.095793
Energy at 298.15K
HF Energy	-254.095793
Nuclear repulsion energy	129.705294

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	3690	3690	31.35	66.18	0.14	0.24
2	A	3022	3022	29.94	52.83	0.73	0.84
3	A	3006	3006	23.94	101.03	0.30	0.46
4	A	2963	2963	26.78	146.78	0.10	0.18
5	A	2922	2922	40.89	155.44	0.14	0.24
6	A	1433	1433	4.78	3.50	0.75	0.86
7	A	1428	1428	4.49	6.50	0.74	0.85
8	A	1369	1369	28.74	4.25	0.28	0.44
9	A	1346	1346	11.24	2.36	0.73	0.84
10	A	1327	1327	0.14	2.40	0.52	0.68
11	A	1218	1218	9.18	4.39	0.71	0.83
12	A	1181	1181	9.67	3.23	0.63	0.78
13	A	1083	1083	12.01	2.79	0.23	0.38
14	A	1056	1056	83.70	1.48	0.74	0.85
15	A	1001	1001	76.01	3.40	0.53	0.69
16	A	865	865	16.04	4.51	0.30	0.46
17	A	828	828	31.54	4.26	0.33	0.49
18	A	497	497	8.49	0.78	0.69	0.81
19	A	366	366	82.90	0.85	0.74	0.85
20	A	303	303	30.98	0.53	0.36	0.53
21	A	140	140	10.42	0.11	0.44	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.682	0.571	0.289
C2	-0.716	0.559	-0.286
O3	1.482	-0.507	-0.189
F4	-1.388	-0.602	0.157
H5	1.186	1.499	-0.023
H6	0.625	0.571	1.393
H7	-1.296	1.431	0.054
H8	-0.696	0.521	-1.386
H9	1.021	-1.330	0.045

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5113	1.4250	2.3829	1.1006	1.1058	2.1696	2.1689	1.9468
C2	1.5113		2.4448	1.4129	2.1372	2.1487	1.1014	1.1003	2.5877
O3	1.4250	2.4448		2.8923	2.0342	2.0970	3.3962	2.6896	0.9722
F4	2.3829	1.4129	2.8923		3.3270	2.6372	2.0380	2.0296	2.5191
H5	1.1006	2.1372	2.0342	3.3270		1.7836	2.4839	2.5203	2.8346
H6	1.1058	2.1487	2.0970	2.6372	1.7836		2.4947	3.0769	2.3638
H7	2.1696	1.1014	3.3962	2.0380	2.4839	2.4947		1.8058	3.6050
H8	2.1689	1.1003	2.6896	2.0296	2.5203	3.0769	1.8058		2.9022
H9	1.9468	2.5877	0.9722	2.5191	2.8346	2.3638	3.6050	2.9022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.101	C1	C2	H7	111.315
C1	C2	H8	111.325	C1	O3	H9	107.096
C2	C1	O3	112.700	C2	C1	H5	108.800
C2	C1	H6	109.397	O3	C1	H5	106.597
O3	C1	H6	111.289

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

using model chemistry: PBEPBE/daug-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	-0.126
2	C	0.197
3	O	-0.746
4	F	-0.786
5	H	0.472
6	H	0.247
7	H	0.385
8	H	0.327
9	H	0.030

	x	y	z	Total
	-0.415	1.311	0.237	1.395
CHELPG
AIM
ESP

	x	y	z
x	5.611	-0.163	0.068
y	-0.163	5.497	0.063
z	0.068	0.063	5.058

<r²>	82.600
(<r²>)^1/2	9.088

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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