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	hartrees
Energy at 0K	-253.886522
Energy at 298.15K
HF Energy	-253.742371
Nuclear repulsion energy	129.056402

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	3645	3645	15.31	64.14	0.27	0.43
2	A	3185	3185	33.26	51.29	0.74	0.85
3	A	3161	3161	21.88	84.01	0.39	0.56
4	A	3114	3114	21.70	106.93	0.15	0.26
5	A	3065	3065	38.55	105.86	0.19	0.32
6	A	1563	1563	2.89	13.20	0.74	0.85
7	A	1559	1559	1.29	10.38	0.71	0.83
8	A	1446	1446	19.99	4.20	0.67	0.80
9	A	1440	1440	7.42	3.96	0.74	0.85
10	A	1401	1401	16.57	16.72	0.75	0.86
11	A	1264	1264	15.79	10.44	0.70	0.82
12	A	1232	1232	11.07	11.39	0.75	0.86
13	A	1141	1141	4.76	3.29	0.50	0.67
14	A	1078	1078	52.22	6.69	0.71	0.83
15	A	1014	1014	39.90	1.64	0.61	0.76
16	A	898	898	26.19	8.65	0.33	0.50
17	A	864	864	43.37	6.34	0.30	0.46
18	A	515	515	13.71	1.92	0.75	0.86
19	A	446	446	192.24	5.57	0.74	0.85
20	A	318	318	10.81	0.29	0.58	0.74
21	A	155	155	16.27	0.06	0.59	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	0.603	0.294
C2	-0.712	0.601	-0.291
O3	1.443	-0.538	-0.191
F4	-1.352	-0.629	0.161
H5	1.235	1.488	-0.028
H6	0.626	0.602	1.389
H7	-1.321	1.437	0.059
H8	-0.690	0.565	-1.381
H9	0.944	-1.353	0.020

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5125	1.4545	2.3834	1.0912	1.0972	2.1835	2.1660	1.9923
C2	1.5125		2.4392	1.4586	2.1554	2.1476	1.0919	1.0909	2.5793
O3	1.4545	2.4392		2.8190	2.0439	2.1137	3.4064	2.6797	0.9785
F4	2.3834	1.4586	2.8190		3.3486	2.6341	2.0691	2.0596	2.4114
H5	1.0912	2.1554	2.0439	3.3486		1.7787	2.5576	2.5276	2.8565
H6	1.0972	2.1476	2.1137	2.6341	1.7787		2.5017	3.0671	2.4083
H7	2.1835	1.0919	3.4064	2.0691	2.5576	2.5017		1.7973	3.5934
H8	2.1660	1.0909	2.6797	2.0596	2.5276	3.0671	1.7973		2.8821
H9	1.9923	2.5793	0.9785	2.4114	2.8565	2.4083	3.5934	2.8821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	106.665	C1	C2	H7	112.942
C1	C2	H8	111.580	C1	O3	H9	108.349
C2	C1	O3	110.582	C2	C1	H5	110.707
C2	C1	H6	109.731	O3	C1	H5	105.928
O3	C1	H6	111.085

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.043
2	C	0.041
3	O	-0.625
4	F	-0.376
5	H	0.164
6	H	0.151
7	H	0.147
8	H	0.165
9	H	0.375

	x	y	z	Total
	-0.776	1.806	0.292	1.987
CHELPG
AIM
ESP

	x	y	z
x	3.699	-0.051	-0.120
y	-0.051	4.154	0.016
z	-0.120	0.016	3.352

<r²>	81.900
(<r²>)^1/2	9.050

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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