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	hartrees
Energy at 0K	-254.373283
Energy at 298.15K
HF Energy	-254.373283
Nuclear repulsion energy	130.624423

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	3769	3650	28.91	56.51	0.21	0.35
2	A	3095	2996	40.19	52.47	0.72	0.84
3	A	3075	2978	31.57	95.49	0.31	0.48
4	A	3034	2938	29.05	128.99	0.12	0.22
5	A	2992	2897	45.42	131.18	0.17	0.29
6	A	1502	1455	2.22	3.12	0.74	0.85
7	A	1497	1450	3.01	8.89	0.74	0.85
8	A	1424	1379	29.54	3.59	0.37	0.54
9	A	1403	1359	17.00	2.10	0.74	0.85
10	A	1379	1335	2.17	5.49	0.75	0.85
11	A	1261	1221	8.95	6.51	0.69	0.82
12	A	1217	1178	15.10	4.09	0.75	0.85
13	A	1123	1087	4.33	2.09	0.30	0.46
14	A	1085	1050	93.27	3.06	0.75	0.86
15	A	1038	1005	68.00	1.99	0.63	0.77
16	A	889	861	16.38	5.32	0.31	0.47
17	A	855	828	33.49	4.31	0.37	0.54
18	A	506	490	9.50	0.99	0.73	0.84
19	A	387	375	104.09	2.01	0.75	0.86
20	A	305	295	19.13	0.42	0.58	0.74
21	A	143	139	11.06	0.05	0.46	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.580	0.284
C2	-0.717	0.564	-0.282
O3	1.455	-0.515	-0.188
F4	-1.359	-0.605	0.158
H5	1.196	1.487	-0.044
H6	0.634	0.589	1.380
H7	-1.305	1.417	0.065
H8	-0.704	0.531	-1.374
H9	0.972	-1.319	0.041

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5105	1.4200	2.3645	1.0925	1.0977	2.1687	2.1619	1.9355
C2	1.5105		2.4274	1.4044	2.1373	2.1427	1.0934	1.0920	2.5497
O3	1.4200	2.4274		2.8373	2.0243	2.0862	3.3791	2.6764	0.9657
F4	2.3645	1.4044	2.8373		3.3084	2.6256	2.0249	2.0166	2.4408
H5	1.0925	2.1373	2.0243	3.3084		1.7746	2.5041	2.5084	2.8165
H6	1.0977	2.1427	2.0862	2.6256	1.7746		2.4851	3.0625	2.3555
H7	2.1687	1.0934	3.3791	2.0249	2.5041	2.4851		1.7942	3.5597
H8	2.1619	1.0920	2.6764	2.0166	2.5084	3.0625	1.7942		2.8690
H9	1.9355	2.5497	0.9657	2.4408	2.8165	2.3555	3.5597	2.8690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.370	C1	C2	H7	111.793
C1	C2	H8	111.323	C1	O3	H9	106.902
C2	C1	O3	111.812	C2	C1	H5	109.335
C2	C1	H6	109.454	O3	C1	H5	106.626
O3	C1	H6	111.267

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

using model chemistry: TPSSh/cc-pVTZ

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	0.061
2	C	0.141
3	O	-0.356
4	F	-0.258
5	H	0.063
6	H	0.045
7	H	0.042
8	H	0.050
9	H	0.212

	x	y	z	Total
	-0.474	1.286	0.221	1.388
CHELPG
AIM
ESP

	x	y	z
x	4.715	-0.110	0.046
y	-0.110	4.749	0.036
z	0.046	0.036	4.244

<r²>	80.878
(<r²>)^1/2	8.993

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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