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	hartrees
Energy at 0K	-253.984635
Energy at 298.15K
HF Energy	-253.984635
Nuclear repulsion energy	130.662287

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	3678	3627	19.10	56.38	0.22	0.36
2	A	3031	2989	46.76	57.45	0.60	0.75
3	A	3024	2983	30.42	91.52	0.41	0.58
4	A	2970	2929	34.99	110.38	0.13	0.24
5	A	2913	2874	55.34	119.25	0.22	0.36
6	A	1465	1445	2.89	5.08	0.72	0.84
7	A	1458	1438	2.41	14.93	0.73	0.84
8	A	1399	1380	50.57	8.57	0.68	0.81
9	A	1372	1354	17.32	7.78	0.74	0.85
10	A	1348	1330	0.19	8.26	0.75	0.85
11	A	1228	1211	7.13	12.16	0.73	0.84
12	A	1197	1181	13.49	8.61	0.75	0.86
13	A	1110	1095	12.25	1.91	0.33	0.49
14	A	1069	1054	86.00	3.52	0.74	0.85
15	A	1036	1022	52.40	1.77	0.51	0.68
16	A	882	870	13.27	6.66	0.38	0.55
17	A	851	839	27.07	4.34	0.49	0.66
18	A	510	503	7.36	1.22	0.74	0.85
19	A	456	449	125.55	3.54	0.75	0.85
20	A	315	310	6.20	0.24	0.65	0.78
21	A	160	157	11.39	0.04	0.37	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.697	0.591	0.272
C2	-0.720	0.579	-0.273
O3	1.426	-0.541	-0.183
F4	-1.329	-0.615	0.160
H5	1.228	1.491	-0.082
H6	0.655	0.639	1.382
H7	-1.315	1.436	0.094
H8	-0.716	0.576	-1.378
H9	0.848	-1.302	0.019

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5184	1.4208	2.3600	1.1037	1.1118	2.1889	2.1721	1.9150
C2	1.5184		2.4223	1.4078	2.1600	2.1529	1.1056	1.1050	2.4657
O3	1.4208	2.4223		2.7776	2.0438	2.1062	3.3902	2.6948	0.9770
F4	2.3600	1.4078	2.7776		3.3214	2.6463	2.0514	2.0397	2.2872
H5	1.1037	2.1600	2.0438	3.3214		1.7877	2.5492	2.5091	2.8203
H6	1.1118	2.1529	2.1062	2.6463	1.7877		2.4845	3.0824	2.3794
H7	2.1889	1.1056	3.3902	2.0514	2.5492	2.4845		1.8067	3.4892
H8	2.1721	1.1050	2.6948	2.0397	2.5091	3.0824	1.8067		2.8148
H9	1.9150	2.4657	0.9770	2.2872	2.8203	2.3794	3.4892	2.8148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.449	C1	C2	H7	112.101
C1	C2	H8	110.801	C1	O3	H9	104.478
C2	C1	O3	110.961	C2	C1	H5	109.915
C2	C1	H6	108.895	O3	C1	H5	107.444
O3	C1	H6	111.964

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.022
2	C	0.050
3	O	-0.503
4	F	-0.292
5	H	0.124
6	H	0.110
7	H	0.107
8	H	0.121
9	H	0.306

	x	y	z	Total
	-0.739	1.161	0.183	1.388
CHELPG
AIM
ESP

	x	y	z
x	4.230	-0.123	-0.002
y	-0.123	4.397	0.057
z	-0.002	0.057	3.834

<r²>	79.947
(<r²>)^1/2	8.941

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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