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	hartrees
Energy at 0K	-254.098729
Energy at 298.15K
HF Energy	-253.865330
Nuclear repulsion energy	130.053150

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	3813	3813	41.71	59.11	0.14	0.24
2	A	3153	3153	27.04	48.33	0.74	0.85
3	A	3120	3120	25.73	82.89	0.36	0.53
4	A	3082	3082	24.79	137.11	0.09	0.17
5	A	3043	3043	39.73	133.55	0.11	0.21
6	A	1484	1484	3.80	2.07	0.73	0.85
7	A	1478	1478	4.89	6.63	0.75	0.85
8	A	1424	1424	27.29	2.88	0.22	0.36
9	A	1390	1390	16.87	1.96	0.72	0.84
10	A	1368	1368	0.44	2.79	0.54	0.70
11	A	1257	1257	9.90	4.27	0.68	0.81
12	A	1218	1218	10.97	2.97	0.69	0.81
13	A	1120	1120	7.23	3.16	0.15	0.25
14	A	1103	1103	85.19	2.39	0.71	0.83
15	A	1032	1032	72.44	3.42	0.59	0.74
16	A	894	894	17.17	6.14	0.21	0.35
17	A	854	854	38.14	4.44	0.26	0.42
18	A	514	514	10.60	0.75	0.70	0.83
19	A	382	382	95.22	0.72	0.73	0.85
20	A	312	312	27.60	0.42	0.32	0.49
21	A	148	148	11.02	0.11	0.45	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.576	0.288
C2	-0.715	0.565	-0.285
O3	1.466	-0.512	-0.189
F4	-1.374	-0.605	0.157
H5	1.192	1.494	-0.035
H6	0.631	0.577	1.388
H7	-1.301	1.424	0.066
H8	-0.702	0.528	-1.381
H9	1.006	-1.327	0.046

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5108	1.4236	2.3756	1.0978	1.1017	2.1689	2.1689	1.9460
C2	1.5108		2.4348	1.4143	2.1358	2.1478	1.0978	1.0966	2.5792
O3	1.4236	2.4348		2.8627	2.0308	2.0912	3.3874	2.6837	0.9656
F4	2.3756	1.4143	2.8627		3.3207	2.6331	2.0332	2.0258	2.4890
H5	1.0978	2.1358	2.0308	3.3207		1.7834	2.4959	2.5159	2.8287
H6	1.1017	2.1478	2.0912	2.6331	1.7834		2.4899	3.0738	2.3595
H7	2.1689	1.0978	3.3874	2.0332	2.4959	2.4899		1.8047	3.5908
H8	2.1689	1.0966	2.6837	2.0258	2.5159	3.0738	1.8047		2.8977
H9	1.9460	2.5792	0.9656	2.4890	2.8287	2.3595	3.5908	2.8977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.572	C1	C2	H7	111.513
C1	C2	H8	111.586	C1	O3	H9	107.523
C2	C1	O3	112.109	C2	C1	H5	108.892
C2	C1	H6	109.598	O3	C1	H5	106.591
O3	C1	H6	111.166

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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	1.324
2	C	1.597
3	O	-0.838
4	F	-0.552
5	H	-0.566
6	H	-0.483
7	H	-0.416
8	H	-0.430
9	H	0.365

	x	y	z	Total
	-0.459	1.501	0.243	1.588
CHELPG
AIM
ESP

	x	y	z
x	5.242	-0.122	0.040
y	-0.122	5.216	0.042
z	0.040	0.042	4.758

<r²>	82.047
(<r²>)^1/2	9.058

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

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