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	hartrees
Energy at 0K	-254.250497
Energy at 298.15K
HF Energy	-254.250497
Nuclear repulsion energy	130.651316

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	3862	3701	43.07	55.13	0.15	0.26
2	A	3148	3017	28.61	48.83	0.75	0.86
3	A	3121	2991	25.74	84.48	0.34	0.51
4	A	3079	2950	25.11	132.87	0.09	0.17
5	A	3037	2911	42.32	134.94	0.12	0.22
6	A	1476	1414	3.57	1.41	0.75	0.86
7	A	1471	1409	7.23	7.14	0.74	0.85
8	A	1426	1367	29.55	3.05	0.25	0.41
9	A	1390	1332	17.42	2.60	0.73	0.84
10	A	1366	1309	0.16	2.05	0.56	0.72
11	A	1260	1207	10.69	4.14	0.68	0.81
12	A	1222	1171	8.55	3.05	0.68	0.81
13	A	1137	1090	65.00	3.37	0.33	0.50
14	A	1113	1066	37.06	1.24	0.49	0.65
15	A	1055	1011	79.96	3.23	0.57	0.73
16	A	903	865	13.67	5.38	0.23	0.37
17	A	864	828	31.75	3.49	0.34	0.51
18	A	516	494	9.76	0.71	0.70	0.82
19	A	383	367	96.33	0.83	0.74	0.85
20	A	311	298	29.23	0.39	0.39	0.56
21	A	144	138	10.99	0.09	0.49	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.682	0.571	0.284
C2	-0.714	0.559	-0.282
O3	1.461	-0.508	-0.187
F4	-1.370	-0.600	0.157
H5	1.187	1.491	-0.038
H6	0.633	0.578	1.385
H7	-1.296	1.422	0.067
H8	-0.702	0.525	-1.379
H9	1.001	-1.322	0.041

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5065	1.4117	2.3660	1.0980	1.1027	2.1647	2.1638	1.9349
C2	1.5065		2.4247	1.4020	2.1311	2.1430	1.0983	1.0974	2.5657
O3	1.4117	2.4247		2.8532	2.0238	2.0830	3.3756	2.6774	0.9624
F4	2.3660	1.4020	2.8532		3.3087	2.6278	2.0259	2.0177	2.4808
H5	1.0980	2.1311	2.0238	3.3087		1.7798	2.4860	2.5094	2.8207
H6	1.1027	2.1430	2.0830	2.6278	1.7798		2.4839	3.0697	2.3567
H7	2.1647	1.0983	3.3756	2.0259	2.4860	2.4839		1.8020	3.5790
H8	2.1638	1.0974	2.6774	2.0177	2.5094	3.0697	1.8020		2.8860
H9	1.9349	2.5657	0.9624	2.4808	2.8207	2.3567	3.5790	2.8860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.818	C1	C2	H7	111.447
C1	C2	H8	111.430	C1	O3	H9	107.672
C2	C1	O3	112.342	C2	C1	H5	108.811
C2	C1	H6	109.463	O3	C1	H5	106.831
O3	C1	H6	111.286

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

using model chemistry: mPW1PW91/aug-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	0.822
2	C	0.808
3	O	-0.512
4	F	-0.474
5	H	-0.205
6	H	-0.188
7	H	-0.182
8	H	-0.202
9	H	0.134

	x	y	z	Total
	-0.453	1.404	0.231	1.493
CHELPG
AIM
ESP

	x	y	z
x	5.126	-0.113	0.040
y	-0.113	5.088	0.048
z	0.040	0.048	4.647

<r²>	81.284
(<r²>)^1/2	9.016

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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