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	hartrees
Energy at 0K	-254.176423
Energy at 298.15K
HF Energy	-253.926325
Nuclear repulsion energy	130.541606

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	3828	3828	39.40	56.11	0.21	0.35
2	A	3148	3148	32.03	49.66	0.74	0.85
3	A	3124	3124	27.23	86.61	0.34	0.51
4	A	3084	3084	24.34	121.66	0.12	0.22
5	A	3041	3041	40.47	127.59	0.15	0.26
6	A	1515	1515	3.69	4.50	0.75	0.86
7	A	1508	1508	4.39	8.30	0.74	0.85
8	A	1454	1454	25.80	4.15	0.47	0.64
9	A	1427	1427	19.06	2.44	0.75	0.86
10	A	1399	1399	3.79	9.64	0.75	0.86
11	A	1285	1285	6.76	8.59	0.71	0.83
12	A	1233	1233	17.51	4.62	0.75	0.86
13	A	1141	1141	2.07	2.06	0.26	0.41
14	A	1105	1105	89.83	3.70	0.71	0.83
15	A	1050	1050	67.48	2.74	0.66	0.79
16	A	904	904	19.50	5.18	0.40	0.57
17	A	868	868	43.15	4.98	0.35	0.52
18	A	521	521	12.46	1.04	0.74	0.85
19	A	411	411	125.18	1.58	0.68	0.81
20	A	320	320	23.93	0.36	0.51	0.68
21	A	151	151	11.55	0.06	0.65	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.572	0.288
C2	-0.714	0.558	-0.285
O3	1.468	-0.507	-0.189
F4	-1.375	-0.600	0.156
H5	1.181	1.488	-0.025
H6	0.621	0.570	1.381
H7	-1.292	1.418	0.053
H8	-0.692	0.520	-1.373
H9	1.013	-1.321	0.050

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5070	1.4185	2.3692	1.0898	1.0948	2.1581	2.1545	1.9372
C2	1.5070		2.4301	1.4043	2.1272	2.1351	1.0903	1.0892	2.5742
O3	1.4185	2.4301		2.8658	2.0217	2.0832	3.3737	2.6687	0.9634
F4	2.3692	1.4043	2.8658		3.3055	2.6179	2.0229	2.0152	2.4970
H5	1.0898	2.1272	2.0217	3.3055		1.7696	2.4749	2.5026	2.8153
H6	1.0948	2.1351	2.0832	2.6179	1.7696		2.4782	3.0515	2.3458
H7	2.1581	1.0903	3.3737	2.0229	2.4749	2.4782		1.7897	3.5803
H8	2.1545	1.0892	2.6687	2.0152	2.5026	3.0515	1.7897		2.8846
H9	1.9372	2.5742	0.9634	2.4970	2.8153	2.3458	3.5803	2.8846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.884	C1	C2	H7	111.374
C1	C2	H8	111.150	C1	O3	H9	107.297
C2	C1	O3	112.301	C2	C1	H5	108.942
C2	C1	H6	109.271	O3	C1	H5	106.680
O3	C1	H6	111.315

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.052
2	C	0.011
3	O	-0.384
4	F	-0.269
5	H	0.108
6	H	0.107
7	H	0.098
8	H	0.110
9	H	0.272

	x	y	z	Total
	-0.511	1.469	0.282	1.580
CHELPG
AIM
ESP

	x	y	z
x	4.431	-0.085	0.007
y	-0.085	4.560	0.024
z	0.007	0.024	4.106

<r²>	81.646
(<r²>)^1/2	9.036

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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