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	hartrees
Energy at 0K	-254.379398
Energy at 298.15K
HF Energy	-254.379398
Nuclear repulsion energy	130.188375

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	3800	3661	37.01	59.51	0.22	0.37
2	A	3106	2993	34.10	52.56	0.73	0.85
3	A	3084	2971	29.19	95.33	0.29	0.45
4	A	3048	2936	24.16	122.75	0.13	0.23
5	A	3002	2893	41.98	133.91	0.17	0.29
6	A	1496	1441	3.57	4.24	0.74	0.85
7	A	1491	1436	4.97	9.09	0.73	0.85
8	A	1434	1381	26.31	4.48	0.50	0.67
9	A	1410	1359	17.08	2.71	0.75	0.85
10	A	1384	1334	3.74	9.63	0.75	0.86
11	A	1270	1223	7.73	8.75	0.71	0.83
12	A	1221	1177	18.26	4.80	0.75	0.85
13	A	1126	1084	3.59	2.07	0.31	0.48
14	A	1087	1047	91.28	3.21	0.73	0.85
15	A	1035	997	71.24	2.68	0.64	0.78
16	A	893	861	20.39	4.98	0.43	0.60
17	A	856	825	42.21	4.95	0.37	0.54
18	A	516	498	11.46	1.11	0.74	0.85
19	A	400	385	121.96	1.66	0.67	0.80
20	A	317	305	27.26	0.40	0.55	0.71
21	A	147	142	11.72	0.06	0.68	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.681	0.570	0.289
C2	-0.716	0.557	-0.286
O3	1.477	-0.503	-0.190
F4	-1.384	-0.600	0.156
H5	1.180	1.491	-0.018
H6	0.622	0.566	1.385
H7	-1.292	1.421	0.051
H8	-0.695	0.518	-1.376
H9	1.037	-1.327	0.050

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5099	1.4195	2.3768	1.0922	1.0974	2.1621	2.1601	1.9450
C2	1.5099		2.4376	1.4071	2.1304	2.1401	1.0927	1.0916	2.5952
O3	1.4195	2.4376		2.8840	2.0238	2.0861	3.3814	2.6776	0.9646
F4	2.3768	1.4071	2.8840		3.3134	2.6256	2.0263	2.0188	2.5305
H5	1.0922	2.1304	2.0238	3.3134		1.7708	2.4744	2.5108	2.8230
H6	1.0974	2.1401	2.0861	2.6256	1.7708		2.4852	3.0593	2.3528
H7	2.1621	1.0927	3.3814	2.0263	2.4744	2.4852		1.7918	3.6032
H8	2.1601	1.0916	2.6776	2.0188	2.5108	3.0593	1.7918		2.9055
H9	1.9450	2.5952	0.9646	2.5305	2.8230	2.3528	3.6032	2.9055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.086	C1	C2	H7	111.342
C1	C2	H8	111.255	C1	O3	H9	107.809
C2	C1	O3	112.601	C2	C1	H5	108.857
C2	C1	H6	109.316	O3	C1	H5	106.640
O3	C1	H6	111.316

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.071
2	C	-0.006
3	O	-0.383
4	F	-0.267
5	H	0.115
6	H	0.115
7	H	0.106
8	H	0.119
9	H	0.273

	x	y	z	Total
	-0.466	1.427	0.287	1.528
CHELPG
AIM
ESP

	x	y	z
x	4.535	-0.098	0.018
y	-0.098	4.636	0.028
z	0.018	0.028	4.182

<r²>	82.132
(<r²>)^1/2	9.063

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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