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	hartrees
Energy at 0K	-254.029212
Energy at 298.15K
HF Energy	-254.029212
Nuclear repulsion energy	129.349317

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	3684	3661	30.10	64.24	0.13	0.23
2	A	3049	3030	29.07	57.29	0.75	0.85
3	A	3024	3006	23.51	95.67	0.34	0.50
4	A	2979	2961	27.44	150.27	0.09	0.17
5	A	2936	2918	44.64	154.10	0.13	0.23
6	A	1413	1404	3.91	1.76	0.74	0.85
7	A	1408	1400	6.97	8.30	0.74	0.85
8	A	1365	1357	31.30	5.14	0.34	0.51
9	A	1333	1325	9.42	2.74	0.74	0.85
10	A	1306	1298	0.63	1.49	0.53	0.69
11	A	1203	1196	10.16	4.55	0.71	0.83
12	A	1174	1166	6.55	3.42	0.64	0.78
13	A	1078	1072	25.89	3.05	0.28	0.44
14	A	1061	1054	68.14	1.14	0.73	0.85
15	A	993	987	72.79	3.61	0.55	0.71
16	A	864	859	15.69	5.29	0.28	0.44
17	A	823	818	33.41	3.99	0.37	0.54
18	A	496	493	8.38	0.79	0.69	0.81
19	A	376	374	91.06	0.95	0.75	0.86
20	A	302	301	23.39	0.44	0.37	0.54
21	A	136	136	10.51	0.10	0.46	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.687	0.575	0.288
C2	-0.715	0.568	-0.287
O3	1.476	-0.515	-0.188
F4	-1.385	-0.606	0.158
H5	1.201	1.501	-0.033
H6	0.631	0.580	1.399
H7	-1.304	1.439	0.065
H8	-0.702	0.528	-1.393
H9	0.993	-1.332	0.035

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5146	1.4278	2.3878	1.1075	1.1127	2.1814	2.1807	1.9480
C2	1.5146		2.4466	1.4234	2.1463	2.1572	1.1081	1.1070	2.5753
O3	1.4278	2.4466		2.8833	2.0409	2.1051	3.4077	2.6996	0.9752
F4	2.3878	1.4234	2.8833		3.3415	2.6476	2.0484	2.0391	2.4888
H5	1.1075	2.1463	2.0409	3.3415		1.7964	2.5084	2.5335	2.8419
H6	1.1127	2.1572	2.1051	2.6476	1.7964		2.5027	3.0944	2.3762
H7	2.1814	1.1081	3.4077	2.0484	2.5084	2.5027		1.8210	3.5991
H8	2.1807	1.1070	2.6996	2.0391	2.5335	3.0944	1.8210		2.8937
H9	1.9480	2.5753	0.9752	2.4888	2.8419	2.3762	3.5991	2.8937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.688	C1	C2	H7	111.617
C1	C2	H8	111.629	C1	O3	H9	106.806
C2	C1	O3	112.476	C2	C1	H5	108.891
C2	C1	H6	109.436	O3	C1	H5	106.539
O3	C1	H6	111.313

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

using model chemistry: PBEPBE/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	0.962
2	C	0.914
3	O	-0.457
4	F	-0.428
5	H	-0.291
6	H	-0.269
7	H	-0.268
8	H	-0.285
9	H	0.120

	x	y	z	Total
	-0.423	1.379	0.208	1.457
CHELPG
AIM
ESP

	x	y	z
x	5.608	-0.142	0.055
y	-0.142	5.487	0.066
z	0.055	0.066	5.030

<r²>	82.778
(<r²>)^1/2	9.098

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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