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	hartrees
Energy at 0K	-253.993945
Energy at 298.15K
HF Energy	-253.993945
Nuclear repulsion energy	130.392288

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	3627	3606	24.72	58.51	0.22	0.36
2	A	3021	3003	45.81	67.97	0.73	0.84
3	A	3010	2992	31.54	105.99	0.34	0.50
4	A	2957	2939	34.27	132.87	0.13	0.23
5	A	2893	2876	59.81	145.27	0.21	0.35
6	A	1417	1409	1.63	1.41	0.72	0.84
7	A	1415	1407	8.93	15.99	0.73	0.85
8	A	1384	1376	48.02	8.48	0.64	0.78
9	A	1351	1343	10.47	7.14	0.73	0.85
10	A	1323	1316	1.73	4.77	0.74	0.85
11	A	1210	1203	9.14	10.55	0.72	0.83
12	A	1185	1178	7.77	8.65	0.74	0.85
13	A	1092	1086	26.81	2.28	0.56	0.72
14	A	1066	1060	70.85	2.62	0.71	0.83
15	A	1017	1011	52.48	2.10	0.60	0.75
16	A	877	872	16.21	6.44	0.38	0.55
17	A	839	835	29.67	3.60	0.54	0.70
18	A	507	504	5.90	1.44	0.74	0.85
19	A	445	442	113.44	3.27	0.75	0.86
20	A	312	310	6.39	0.32	0.69	0.81
21	A	153	152	10.84	0.06	0.24	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.697	0.587	0.273
C2	-0.717	0.579	-0.275
O3	1.431	-0.539	-0.183
F4	-1.338	-0.613	0.160
H5	1.229	1.496	-0.080
H6	0.652	0.637	1.390
H7	-1.316	1.442	0.091
H8	-0.712	0.566	-1.386
H9	0.858	-1.306	0.023

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5164	1.4194	2.3645	1.1107	1.1193	2.1943	2.1771	1.9163
C2	1.5164		2.4234	1.4116	2.1601	2.1562	1.1124	1.1119	2.4742
O3	1.4194	2.4234		2.7911	2.0472	2.1133	3.3978	2.6949	0.9801
F4	2.3645	1.4116	2.7911		3.3302	2.6520	2.0558	2.0423	2.3065
H5	1.1107	2.1601	2.0472	3.3302		1.7978	2.5510	2.5178	2.8284
H6	1.1193	2.1562	2.1133	2.6520	1.7978		2.4914	3.0944	2.3849
H7	2.1943	1.1124	3.3978	2.0558	2.5510	2.4914		1.8206	3.5045
H8	2.1771	1.1119	2.6949	2.0423	2.5178	3.0944	1.8206		2.8208
H9	1.9163	2.4742	0.9801	2.3065	2.8284	2.3849	3.5045	2.8208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.663	C1	C2	H7	112.265
C1	C2	H8	110.917	C1	O3	H9	104.512
C2	C1	O3	111.228	C2	C1	H5	109.653
C2	C1	H6	108.850	O3	C1	H5	107.400
O3	C1	H6	112.161

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

using model chemistry: PBEPBE/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	0.071
2	C	0.152
3	O	-0.245
4	F	-0.231
5	H	0.033
6	H	0.023
7	H	0.024
8	H	0.034
9	H	0.140

	x	y	z	Total
	-0.554	1.138	0.138	1.273
CHELPG
AIM
ESP

	x	y	z
x	4.360	-0.129	0.054
y	-0.129	4.474	0.063
z	0.054	0.063	3.962

<r²>	80.343
(<r²>)^1/2	8.963

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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