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	hartrees
Energy at 0K	-250.747616
Energy at 298.15K
HF Energy	-250.747616
Nuclear repulsion energy	131.503870

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	3582	3163	48.47	24.52	0.15	0.25
2	A	3418	3018	6.81	31.53	0.75	0.86
3	A	3399	3002	5.06	33.13	0.62	0.77
4	A	3304	2918	4.14	37.04	0.15	0.26
5	A	3282	2898	17.83	42.56	0.14	0.25
6	A	1734	1532	75.21	7.09	0.62	0.77
7	A	1686	1488	2.22	15.47	0.74	0.85
8	A	1650	1457	2.33	12.05	0.75	0.86
9	A	1470	1298	2.57	3.79	0.66	0.79
10	A	1435	1267	3.58	4.26	0.74	0.85
11	A	1306	1154	9.16	11.17	0.75	0.86
12	A	1296	1145	4.63	8.93	0.75	0.86
13	A	1212	1070	9.38	2.55	0.47	0.64
14	A	1190	1051	0.18	0.25	0.53	0.69
15	A	1152	1017	15.07	2.15	0.66	0.79
16	A	982	867	2.70	9.45	0.28	0.44
17	A	896	791	1.08	1.01	0.74	0.85
18	A	661	583	61.88	3.54	0.75	0.85
19	A	635	561	13.34	2.36	0.75	0.85
20	A	415	366	14.04	0.25	0.54	0.70
21	A	113	100	2.09	0.09	0.72	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.670	0.115
C2	-0.772	0.662	-0.119
O3	1.272	-0.679	-0.097
F4	-1.177	-0.678	0.088
H5	1.277	1.373	-0.588
H6	0.999	1.031	1.146
H7	-1.303	1.334	0.587
H8	-1.025	0.965	-1.157
H9	0.366	-1.163	0.022

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5777	1.4493	2.3837	1.1073	1.1127	2.2449	2.2346	1.8840
C2	1.5777		2.4447	1.4147	2.2184	2.2072	1.1102	1.1110	2.1557
O3	1.4493	2.4447		2.4562	2.1100	2.1322	3.3398	3.0172	1.0337
F4	2.3837	1.4147	2.4562		3.2683	2.9624	2.0766	2.0667	1.6196
H5	1.1073	2.2184	2.1100	3.2683		1.7896	2.8353	2.4055	2.7626
H6	1.1127	2.2072	2.1322	2.9624	1.7896		2.3884	3.0669	2.5457
H7	2.2449	1.1102	3.3398	2.0766	2.8353	2.3884		1.8045	3.0570
H8	2.2346	1.1110	3.0172	2.0667	2.4055	3.0669	1.8045		2.8028
H9	1.8840	2.1557	1.0337	1.6196	2.7626	2.5457	3.0570	2.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	105.479	C1	C2	H7	112.094
C1	C2	H8	111.242	C1	O3	H9	97.296
C2	C1	O3	107.655	C2	C1	H5	110.194
C2	C1	H6	109.023	O3	C1	H5	110.530
O3	C1	H6	111.995

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

using model chemistry: B1B95/STO-3G

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	-0.069
2	C	-0.047
3	O	-0.279
4	F	-0.091
5	H	0.076
6	H	0.065
7	H	0.084
8	H	0.084
9	H	0.176

	x	y	z	Total
	-1.602	1.284	0.098	2.055
CHELPG
AIM
ESP

	x	y	z
x	2.244	0.070	-0.025
y	0.070	2.502	0.018
z	-0.025	0.018	1.662

<r²>	75.925
(<r²>)^1/2	8.714

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

using model chemistry: B1B95/STO-3G

States and conformations

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