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	hartrees
Energy at 0K	-252.733012
Energy at 298.15K
HF Energy	-252.733012
Nuclear repulsion energy	129.388971

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	3365	3308	2.70	56.67	0.23	0.37
2	A	3070	3018	37.13	78.81	0.33	0.50
3	A	3057	3005	49.03	68.87	0.66	0.80
4	A	3001	2950	39.43	104.83	0.16	0.27
5	A	2938	2888	59.37	112.65	0.26	0.41
6	A	1534	1508	2.22	8.58	0.73	0.85
7	A	1528	1502	0.95	16.65	0.73	0.84
8	A	1419	1395	36.83	8.82	0.66	0.79
9	A	1404	1380	22.82	9.58	0.74	0.85
10	A	1389	1365	1.69	12.81	0.75	0.86
11	A	1243	1222	10.92	13.38	0.74	0.85
12	A	1221	1200	13.82	13.39	0.75	0.86
13	A	1108	1089	2.82	3.48	0.56	0.72
14	A	1015	997	40.52	4.71	0.64	0.78
15	A	991	974	42.93	0.94	0.54	0.70
16	A	873	858	13.24	4.39	0.53	0.70
17	A	847	833	28.48	8.16	0.29	0.45
18	A	522	513	89.29	6.69	0.75	0.86
19	A	491	482	74.42	1.32	0.74	0.85
20	A	300	295	2.06	0.21	0.68	0.81
21	A	167	164	15.27	0.12	0.67	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	0.623	0.278
C2	-0.721	0.610	-0.279
O3	1.406	-0.576	-0.184
F4	-1.309	-0.636	0.163
H5	1.256	1.489	-0.105
H6	0.653	0.687	1.382
H7	-1.321	1.454	0.093
H8	-0.693	0.613	-1.378
H9	0.750	-1.311	0.010

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5282	1.4648	2.3761	1.0968	1.1063	2.1947	2.1653	1.9532
C2	1.5282		2.4367	1.4479	2.1698	2.1562	1.0998	1.0990	2.4366
O3	1.4648	2.4367		2.7378	2.0720	2.1478	3.4101	2.6915	1.0038
F4	2.3761	1.4479	2.7378		3.3419	2.6618	2.0913	2.0775	2.1724
H5	1.0968	2.1698	2.0720	3.3419		1.7933	2.5841	2.4867	2.8476
H6	1.1063	2.1562	2.1478	2.6618	1.7933		2.4783	3.0707	2.4259
H7	2.1947	1.0998	3.4101	2.0913	2.5841	2.4783		1.8062	3.4551
H8	2.1653	1.0990	2.6915	2.0775	2.4867	3.0707	1.8062		2.7765
H9	1.9532	2.4366	1.0038	2.1724	2.8476	2.4259	3.4551	2.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	105.925	C1	C2	H7	112.231
C1	C2	H8	109.939	C1	O3	H9	102.999
C2	C1	O3	108.985	C2	C1	H5	110.422
C2	C1	H6	108.801	O3	C1	H5	107.093
O3	C1	H6	112.557

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

using model chemistry: B97D3/3-21G

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	-0.198
2	C	-0.129
3	O	-0.536
4	F	-0.288
5	H	0.215
6	H	0.194
7	H	0.194
8	H	0.213
9	H	0.336

	x	y	z	Total
	-0.955	1.560	0.151	1.836
CHELPG
AIM
ESP

	x	y	z
x	3.771	-0.101	-0.058
y	-0.101	4.099	0.061
z	-0.058	0.061	3.318

<r²>	80.244
(<r²>)^1/2	8.958

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

using model chemistry: B97D3/3-21G

States and conformations

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