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	hartrees
Energy at 0K	-250.528534
Energy at 298.15K
HF Energy	-250.528534
Nuclear repulsion energy	130.407833

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	3296	3011	9.72	33.39	0.74	0.85
2	A	3277	2994	93.17	21.10	0.15	0.25
3	A	3239	2959	17.50	40.74	0.50	0.67
4	A	3183	2908	14.73	35.20	0.19	0.32
5	A	3130	2860	37.80	49.13	0.12	0.22
6	A	1769	1616	88.48	7.96	0.51	0.68
7	A	1645	1503	1.24	15.22	0.73	0.84
8	A	1600	1462	0.71	11.42	0.75	0.86
9	A	1395	1275	1.65	5.25	0.65	0.79
10	A	1374	1255	4.43	3.47	0.75	0.86
11	A	1257	1148	5.32	10.82	0.75	0.86
12	A	1244	1137	2.95	9.45	0.75	0.86
13	A	1157	1057	1.46	0.47	0.20	0.34
14	A	1137	1039	4.27	1.07	0.44	0.61
15	A	1093	998	23.21	2.00	0.46	0.63
16	A	929	848	1.94	8.42	0.28	0.43
17	A	860	786	1.58	0.71	0.72	0.84
18	A	704	643	51.08	2.50	0.73	0.84
19	A	644	589	1.60	2.95	0.75	0.85
20	A	484	442	12.53	0.33	0.49	0.66
21	A	88	80	1.02	0.07	0.67	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.811	0.678	-0.082
C2	-0.779	0.684	0.085
O3	1.263	-0.704	0.071
F4	-1.174	-0.689	-0.064
H5	1.070	1.107	-1.089
H6	1.277	1.343	0.689
H7	-1.089	1.046	1.100
H8	-1.288	1.307	-0.694
H9	0.301	-1.146	-0.023

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5992	1.4619	2.4101	1.1254	1.1196	2.2678	2.2757	1.8945
C2	1.5992		2.4691	1.4363	2.2313	2.2424	1.1210	1.1202	2.1276
O3	1.4619	2.4691		2.4401	2.1598	2.1383	3.1068	3.3373	1.0624
F4	2.4101	1.4363	2.4401		3.0517	3.2716	2.0909	2.0963	1.5443
H5	1.1254	2.2313	2.1598	3.0517		1.8055	3.0754	2.3996	2.6084
H6	1.1196	2.2424	2.1383	3.2716	1.8055		2.4203	2.9149	2.7666
H7	2.2678	1.1210	3.1068	2.0909	3.0754	2.4203		1.8239	2.8280
H8	2.2757	1.1202	3.3373	2.0963	2.3996	2.9149	1.8239		2.9986
H9	1.8945	2.1276	1.0624	1.5443	2.6084	2.7666	2.8280	2.9986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	104.987	C1	C2	H7	111.756
C1	C2	H8	112.422	C1	O3	H9	95.977
C2	C1	O3	107.446	C2	C1	H5	108.712
C2	C1	H6	109.879	O3	C1	H5	112.539
O3	C1	H6	111.168

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

using model chemistry: PBEPBE/STO-3G

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	-0.083
2	C	-0.065
3	O	-0.257
4	F	-0.050
5	H	0.062
6	H	0.071
7	H	0.085
8	H	0.085
9	H	0.152

	x	y	z	Total
	-1.792	1.194	-0.063	2.155
CHELPG
AIM
ESP

	x	y	z
x	2.424	0.025	0.017
y	0.025	2.616	-0.021
z	0.017	-0.021	1.670

<r²>	76.745
(<r²>)^1/2	8.760

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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