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	hartrees
Energy at 0K	-250.743807
Energy at 298.15K
HF Energy	-250.743807
Nuclear repulsion energy	131.137513

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	3521	3116	62.73	24.43	0.15	0.25
2	A	3398	3007	7.28	31.39	0.75	0.86
3	A	3370	2983	7.49	33.59	0.62	0.77
4	A	3285	2907	5.09	36.96	0.15	0.26
5	A	3258	2883	20.49	42.81	0.14	0.24
6	A	1753	1551	82.14	7.34	0.60	0.75
7	A	1685	1491	1.35	15.15	0.74	0.85
8	A	1647	1457	1.56	11.64	0.75	0.86
9	A	1459	1291	2.06	3.88	0.66	0.80
10	A	1426	1262	4.29	3.85	0.74	0.85
11	A	1303	1154	7.52	11.16	0.75	0.86
12	A	1290	1141	3.91	8.99	0.75	0.86
13	A	1198	1060	7.36	1.86	0.41	0.58
14	A	1183	1047	0.98	0.43	0.75	0.86
15	A	1142	1011	16.31	2.21	0.60	0.75
16	A	972	860	2.74	9.27	0.27	0.43
17	A	890	788	1.14	0.83	0.74	0.85
18	A	678	600	61.29	3.23	0.74	0.85
19	A	647	572	7.42	2.58	0.75	0.85
20	A	432	382	14.85	0.26	0.52	0.68
21	A	101	89	1.66	0.07	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.675	0.099
C2	-0.776	0.669	-0.103
O3	1.269	-0.688	-0.085
F4	-1.175	-0.683	0.076
H5	1.273	1.358	-0.636
H6	1.031	1.065	1.118
H7	-1.296	1.318	0.637
H8	-1.056	1.001	-1.128
H9	0.348	-1.158	0.022

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5857	1.4544	2.3938	1.1105	1.1155	2.2545	2.2459	1.8884
C2	1.5857		2.4551	1.4211	2.2265	2.2165	1.1128	1.1135	2.1491
O3	1.4544	2.4551		2.4493	2.1188	2.1389	3.3359	3.0573	1.0395
F4	2.3938	1.4211	2.4493		3.2654	3.0010	2.0816	2.0734	1.5961
H5	1.1105	2.2265	2.1188	3.2654		1.7939	2.8676	2.4070	2.7598
H6	1.1155	2.2165	2.1389	3.0010	1.7939		2.3903	3.0667	2.5702
H7	2.2545	1.1128	3.3359	2.0816	2.8676	2.3903		1.8097	3.0351
H8	2.2459	1.1135	3.0573	2.0734	2.4070	3.0667	1.8097		2.8203
H9	1.8884	2.1491	1.0395	1.5961	2.7598	2.5702	3.0351	2.8203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	105.393	C1	C2	H7	112.145
C1	C2	H8	111.422	C1	O3	H9	97.029
C2	C1	O3	107.640	C2	C1	H5	110.093
C2	C1	H6	109.040	O3	C1	H5	110.677
O3	C1	H6	111.992

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

using model chemistry: B3PW91/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	-0.073
2	C	-0.053
3	O	-0.274
4	F	-0.081
5	H	0.075
6	H	0.065
7	H	0.085
8	H	0.085
9	H	0.171

	x	y	z	Total
	-1.661	1.284	0.086	2.101
CHELPG
AIM
ESP

	x	y	z
x	2.284	0.060	-0.021
y	0.060	2.522	0.017
z	-0.021	0.017	1.654

<r²>	76.224
(<r²>)^1/2	8.731

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

using model chemistry: B3PW91/STO-3G

States and conformations

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