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	hartrees
Energy at 0K	-254.166410
Energy at 298.15K
HF Energy	-254.166410
Nuclear repulsion energy	132.115057

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	3795	3602	31.35	51.85	0.25	0.40
2	A	3152	2992	46.73	52.39	0.72	0.84
3	A	3139	2980	30.07	85.20	0.37	0.54
4	A	3090	2933	30.17	101.50	0.15	0.26
5	A	3036	2882	50.68	108.68	0.21	0.35
6	A	1536	1459	2.30	5.09	0.73	0.84
7	A	1528	1451	1.97	13.98	0.74	0.85
8	A	1462	1388	44.34	5.81	0.64	0.78
9	A	1432	1359	28.23	5.04	0.74	0.85
10	A	1405	1333	2.43	9.80	0.75	0.86
11	A	1282	1217	8.02	11.61	0.71	0.83
12	A	1245	1182	15.18	7.64	0.75	0.86
13	A	1164	1105	33.63	2.69	0.37	0.54
14	A	1126	1069	72.70	3.73	0.75	0.86
15	A	1094	1038	60.66	1.69	0.61	0.76
16	A	922	875	13.16	7.07	0.34	0.51
17	A	889	844	28.10	3.71	0.52	0.69
18	A	527	500	11.01	1.03	0.74	0.85
19	A	453	430	138.67	3.05	0.74	0.85
20	A	320	304	8.82	0.24	0.61	0.76
21	A	166	158	11.77	0.03	0.33	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.691	0.588	0.268
C2	-0.717	0.573	-0.269
O3	1.404	-0.535	-0.184
F4	-1.309	-0.610	0.159
H5	1.220	1.476	-0.086
H6	0.657	0.632	1.367
H7	-1.311	1.414	0.099
H8	-0.716	0.570	-1.362
H9	0.850	-1.298	0.027

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5074	1.4048	2.3337	1.0925	1.0996	2.1728	2.1542	1.9084
C2	1.5074		2.3946	1.3900	2.1449	2.1372	1.0937	1.0931	2.4582
O3	1.4048	2.3946		2.7354	2.0218	2.0787	3.3544	2.6658	0.9668
F4	2.3337	1.3900	2.7354		3.2870	2.6200	2.0250	2.0140	2.2691
H5	1.0925	2.1449	2.0218	3.2870		1.7719	2.5385	2.4898	2.8013
H6	1.0996	2.1372	2.0787	2.6200	1.7719		2.4689	3.0557	2.3572
H7	2.1728	1.0937	3.3544	2.0250	2.5385	2.4689		1.7891	3.4687
H8	2.1542	1.0931	2.6658	2.0140	2.4898	3.0557	1.7891		2.8055
H9	1.9084	2.4582	0.9668	2.2691	2.8013	2.3572	3.4687	2.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.242	C1	C2	H7	112.328
C1	C2	H8	110.858	C1	O3	H9	105.668
C2	C1	O3	110.571	C2	C1	H5	110.154
C2	C1	H6	109.131	O3	C1	H5	107.450
O3	C1	H6	111.624

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

using model chemistry: B1B95/6-31G*

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	-0.092
2	C	-0.008
3	O	-0.626
4	F	-0.326
5	H	0.169
6	H	0.154
7	H	0.153
8	H	0.165
9	H	0.411

	x	y	z	Total
	-0.777	1.298	0.221	1.529
CHELPG
AIM
ESP

	x	y	z
x	3.903	-0.089	-0.013
y	-0.089	4.109	0.047
z	-0.013	0.047	3.633

<r²>	78.391
(<r²>)^1/2	8.854

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

using model chemistry: B1B95/6-31G*

States and conformations

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