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	hartrees
Energy at 0K	-253.915614
Energy at 298.15K
HF Energy	-253.915614
Nuclear repulsion energy	128.767414

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	3488	3440	6.82	64.85	0.24	0.39
2	A	3079	3037	40.43	57.47	0.72	0.84
3	A	3065	3023	21.23	96.19	0.37	0.54
4	A	3007	2966	28.12	118.90	0.14	0.25
5	A	2954	2914	47.58	122.37	0.21	0.34
6	A	1491	1471	4.25	13.90	0.74	0.85
7	A	1489	1468	1.70	10.73	0.68	0.81
8	A	1389	1370	29.39	7.86	0.69	0.82
9	A	1376	1357	5.39	6.61	0.75	0.86
10	A	1357	1338	8.94	15.83	0.75	0.86
11	A	1216	1200	17.05	10.50	0.72	0.84
12	A	1190	1174	8.40	13.45	0.74	0.85
13	A	1098	1083	2.43	3.32	0.55	0.71
14	A	1040	1025	56.99	4.69	0.71	0.83
15	A	980	967	38.43	1.66	0.49	0.66
16	A	872	860	26.12	8.00	0.36	0.53
17	A	837	825	36.54	5.15	0.38	0.55
18	A	499	492	9.36	2.04	0.75	0.86
19	A	459	453	175.39	5.99	0.74	0.85
20	A	308	304	6.57	0.27	0.68	0.81
21	A	154	151	15.24	0.07	0.65	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.691	0.606	0.288
C2	-0.712	0.607	-0.286
O3	1.438	-0.551	-0.188
F4	-1.347	-0.631	0.161
H5	1.249	1.493	-0.050
H6	0.638	0.627	1.396
H7	-1.322	1.452	0.074
H8	-0.695	0.582	-1.388
H9	0.880	-1.345	0.012

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5154	1.4567	2.3874	1.1013	1.1089	2.1939	2.1749	1.9796
C2	1.5154		2.4430	1.4621	2.1643	2.1566	1.1029	1.1020	2.5361
O3	1.4567	2.4430		2.8078	2.0570	2.1295	3.4197	2.6965	0.9913
F4	2.3874	1.4621	2.8078		3.3611	2.6548	2.0849	2.0735	2.3433
H5	1.1013	2.1643	2.0570	3.3611		1.7924	2.5743	2.5294	2.8629
H6	1.1089	2.1566	2.1295	2.6548	1.7924		2.5038	3.0867	2.4215
H7	2.1939	1.1029	3.4197	2.0849	2.5743	2.5038		1.8129	3.5602
H8	2.1749	1.1020	2.6965	2.0735	2.5294	3.0867	1.8129		2.8557
H9	1.9796	2.5361	0.9913	2.3433	2.8629	2.4215	3.5602	2.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	106.595	C1	C2	H7	112.891
C1	C2	H8	111.410	C1	O3	H9	106.375
C2	C1	O3	110.547	C2	C1	H5	110.603
C2	C1	H6	109.551	O3	C1	H5	106.222
O3	C1	H6	111.480

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

using model chemistry: PBEPBE/6-31G

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	-0.107
2	C	-0.032
3	O	-0.566
4	F	-0.320
5	H	0.175
6	H	0.160
7	H	0.156
8	H	0.174
9	H	0.360

	x	y	z	Total
	-0.817	1.632	0.241	1.841
CHELPG
AIM
ESP

	x	y	z
x	4.020	-0.099	-0.085
y	-0.099	4.350	0.042
z	-0.085	0.042	3.521

<r²>	81.792
(<r²>)^1/2	9.044

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

using model chemistry: PBEPBE/6-31G

States and conformations

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