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	hartrees
Energy at 0K	-254.095359
Energy at 298.15K
HF Energy	-253.865289
Nuclear repulsion energy	130.009383

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	3813	3813	41.63	59.00	0.14	0.24
2	A	3152	3152	26.86	48.52	0.75	0.85
3	A	3119	3119	25.90	83.21	0.36	0.53
4	A	3082	3082	24.51	136.53	0.09	0.17
5	A	3042	3042	39.78	133.82	0.11	0.20
6	A	1483	1483	3.71	1.98	0.73	0.85
7	A	1478	1478	4.99	6.71	0.75	0.85
8	A	1424	1424	27.60	2.91	0.23	0.37
9	A	1390	1390	16.57	2.03	0.72	0.84
10	A	1367	1367	0.38	2.66	0.53	0.69
11	A	1255	1255	10.04	4.29	0.68	0.81
12	A	1218	1218	10.66	2.98	0.68	0.81
13	A	1119	1119	7.14	3.16	0.15	0.25
14	A	1102	1102	85.34	2.37	0.72	0.83
15	A	1030	1030	71.80	3.44	0.59	0.74
16	A	894	894	17.18	6.16	0.21	0.35
17	A	853	853	38.71	4.49	0.26	0.42
18	A	514	514	10.71	0.75	0.70	0.83
19	A	382	382	94.95	0.72	0.73	0.85
20	A	312	312	27.71	0.42	0.32	0.49
21	A	148	148	11.04	0.11	0.45	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.576	0.288
C2	-0.715	0.566	-0.285
O3	1.466	-0.513	-0.190
F4	-1.374	-0.605	0.157
H5	1.194	1.494	-0.033
H6	0.631	0.575	1.389
H7	-1.301	1.425	0.066
H8	-0.701	0.528	-1.381
H9	1.005	-1.327	0.047

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5112	1.4239	2.3767	1.0980	1.1019	2.1700	2.1697	1.9454
C2	1.5112		2.4351	1.4157	2.1373	2.1481	1.0980	1.0968	2.5791
O3	1.4239	2.4351		2.8634	2.0308	2.0912	3.3883	2.6838	0.9657
F4	2.3767	1.4157	2.8634		3.3228	2.6331	2.0339	2.0264	2.4888
H5	1.0980	2.1373	2.0308	3.3228		1.7838	2.4985	2.5188	2.8284
H6	1.1019	2.1481	2.0912	2.6331	1.7838		2.4912	3.0745	2.3578
H7	2.1700	1.0980	3.3883	2.0339	2.4985	2.4912		1.8055	3.5908
H8	2.1697	1.0968	2.6838	2.0264	2.5188	3.0745	1.8055		2.8973
H9	1.9454	2.5791	0.9657	2.4888	2.8284	2.3578	3.5908	2.8973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.544	C1	C2	H7	111.564
C1	C2	H8	111.614	C1	O3	H9	107.456
C2	C1	O3	112.097	C2	C1	H5	108.970
C2	C1	H6	109.585	O3	C1	H5	106.564
O3	C1	H6	111.139

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

using model chemistry: B2PLYP/daug-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	1.325
2	C	1.594
3	O	-0.838
4	F	-0.553
5	H	-0.566
6	H	-0.482
7	H	-0.416
8	H	-0.429
9	H	0.365

	x	y	z	Total
	-0.455	1.506	0.243	1.592
CHELPG
AIM
ESP

	x	y	z
x	5.246	-0.121	0.039
y	-0.121	5.218	0.042
z	0.039	0.042	4.760

<r²>	82.086
(<r²>)^1/2	9.060

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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