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	hartrees
Energy at 0K	-254.391513
Energy at 298.15K
HF Energy	-254.391513
Nuclear repulsion energy	130.446120

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	3818	3675	38.65	57.85	0.20	0.34
2	A	3100	2984	33.95	50.80	0.74	0.85
3	A	3077	2962	30.04	95.07	0.28	0.43
4	A	3043	2929	24.13	121.54	0.13	0.22
5	A	3000	2887	41.05	133.16	0.16	0.27
6	A	1496	1440	3.42	3.50	0.74	0.85
7	A	1491	1435	3.77	7.52	0.73	0.85
8	A	1426	1373	25.69	3.28	0.35	0.51
9	A	1404	1351	17.05	1.55	0.74	0.85
10	A	1382	1331	4.43	6.14	0.74	0.85
11	A	1267	1220	9.87	6.40	0.69	0.82
12	A	1222	1176	16.10	3.88	0.74	0.85
13	A	1125	1082	7.33	2.37	0.28	0.43
14	A	1091	1050	89.28	2.60	0.75	0.86
15	A	1040	1001	74.49	2.50	0.63	0.77
16	A	894	861	17.65	4.69	0.35	0.52
17	A	857	825	35.72	4.50	0.34	0.50
18	A	516	497	10.31	0.96	0.73	0.85
19	A	378	364	96.08	1.37	0.71	0.83
20	A	313	301	33.95	0.44	0.59	0.74
21	A	148	142	11.03	0.06	0.64	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.571	0.287
C2	-0.716	0.556	-0.285
O3	1.472	-0.503	-0.189
F4	-1.378	-0.600	0.157
H5	1.179	1.490	-0.021
H6	0.624	0.568	1.382
H7	-1.294	1.418	0.052
H8	-0.697	0.519	-1.375
H9	1.034	-1.326	0.048

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5086	1.4170	2.3710	1.0915	1.0963	2.1611	2.1589	1.9443
C2	1.5086		2.4328	1.4031	2.1299	2.1391	1.0918	1.0908	2.5910
O3	1.4170	2.4328		2.8726	2.0220	2.0823	3.3768	2.6751	0.9621
F4	2.3710	1.4031	2.8726		3.3080	2.6223	2.0228	2.0155	2.5209
H5	1.0915	2.1299	2.0220	3.3080		1.7690	2.4759	2.5092	2.8213
H6	1.0963	2.1391	2.0823	2.6223	1.7690		2.4844	3.0577	2.3531
H7	2.1611	1.0918	3.3768	2.0228	2.4759	2.4844		1.7893	3.5988
H8	2.1589	1.0908	2.6751	2.0155	2.5092	3.0577	1.7893		2.9026
H9	1.9443	2.5910	0.9621	2.5209	2.8213	2.3531	3.5988	2.9026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.984	C1	C2	H7	111.410
C1	C2	H8	111.294	C1	O3	H9	108.091
C2	C1	O3	112.477	C2	C1	H5	108.947
C2	C1	H6	109.389	O3	C1	H5	106.706
O3	C1	H6	111.254

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

using model chemistry: B3LYP/Def2TZVPP

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	0.059
2	C	0.061
3	O	-0.356
4	F	-0.269
5	H	0.072
6	H	0.074
7	H	0.075
8	H	0.091
9	H	0.193

	x	y	z	Total
	-0.419	1.309	0.255	1.398
CHELPG
AIM
ESP

	x	y	z
x	4.792	-0.108	0.032
y	-0.108	4.831	0.029
z	0.032	0.029	4.354

<r²>	81.706
(<r²>)^1/2	9.039

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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