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	hartrees
Energy at 0K	-254.307914
Energy at 298.15K
HF Energy	-254.307914
Nuclear repulsion energy	131.213648

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	3892	3892	45.18	52.16	0.17	0.29
2	A	3120	3120	29.70	45.63	0.74	0.85
3	A	3100	3100	26.21	86.91	0.30	0.46
4	A	3060	3060	23.55	120.31	0.11	0.19
5	A	3019	3019	39.12	126.45	0.14	0.25
6	A	1497	1497	4.11	2.52	0.75	0.86
7	A	1492	1492	5.43	6.09	0.75	0.86
8	A	1433	1433	25.91	2.48	0.21	0.34
9	A	1404	1404	17.73	1.74	0.74	0.85
10	A	1385	1385	1.25	3.21	0.63	0.77
11	A	1277	1277	9.30	4.26	0.68	0.81
12	A	1229	1229	12.59	2.97	0.71	0.83
13	A	1143	1143	50.98	3.20	0.25	0.41
14	A	1115	1115	55.13	1.36	0.71	0.83
15	A	1070	1070	83.19	2.87	0.57	0.73
16	A	905	905	13.00	4.53	0.28	0.43
17	A	870	870	29.60	3.84	0.31	0.48
18	A	518	518	9.87	0.66	0.72	0.84
19	A	378	378	94.01	0.66	0.72	0.84
20	A	313	313	34.51	0.36	0.40	0.57
21	A	149	149	10.77	0.09	0.50	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	0.567	0.283
C2	-0.716	0.549	-0.281
O3	1.462	-0.501	-0.188
F4	-1.367	-0.596	0.156
H5	1.174	1.488	-0.031
H6	0.628	0.571	1.378
H7	-1.291	1.413	0.058
H8	-0.699	0.518	-1.371
H9	1.021	-1.319	0.049

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5042	1.4055	2.3571	1.0912	1.0963	2.1553	2.1532	1.9308
C2	1.5042		2.4191	1.3885	2.1247	2.1349	1.0918	1.0909	2.5716
O3	1.4055	2.4191		2.8513	2.0156	2.0727	3.3615	2.6656	0.9583
F4	2.3571	1.3885	2.8513		3.2918	2.6145	2.0131	2.0054	2.4975
H5	1.0912	2.1247	2.0156	3.2918		1.7670	2.4676	2.4992	2.8116
H6	1.0963	2.1349	2.0727	2.6145	1.7670		2.4764	3.0531	2.3435
H7	2.1553	1.0918	3.3615	2.0131	2.4676	2.4764		1.7876	3.5786
H8	2.1532	1.0909	2.6656	2.0054	2.4992	3.0531	1.7876		2.8889
H9	1.9308	2.5716	0.9583	2.4975	2.8116	2.3435	3.5786	2.8889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.080	C1	C2	H7	111.252
C1	C2	H8	111.137	C1	O3	H9	108.039
C2	C1	O3	112.436	C2	C1	H5	108.853
C2	C1	H6	109.355	O3	C1	H5	106.991
O3	C1	H6	111.292

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.190
2	C	0.212
3	O	-0.629
4	F	-0.458
5	H	0.111
6	H	0.115
7	H	0.117
8	H	0.124
9	H	0.217

	x	y	z	Total
	-0.459	1.344	0.259	1.443
CHELPG
AIM
ESP

	x	y	z
x	5.014	-0.120	0.048
y	-0.120	4.952	0.045
z	0.048	0.045	4.536

<r²>	80.843
(<r²>)^1/2	8.991

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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