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	hartrees
Energy at 0K	-254.322746
Energy at 298.15K
HF Energy	-254.322746
Nuclear repulsion energy	130.919365

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	3902	3902	43.67	55.59	0.15	0.26
2	A	3121	3121	30.09	44.56	0.74	0.85
3	A	3103	3103	26.08	86.26	0.31	0.48
4	A	3059	3059	24.97	128.16	0.09	0.17
5	A	3022	3022	39.32	131.75	0.13	0.23
6	A	1502	1502	4.02	2.39	0.75	0.86
7	A	1498	1498	5.98	5.80	0.74	0.85
8	A	1441	1441	24.38	2.09	0.18	0.30
9	A	1410	1410	18.88	1.44	0.70	0.83
10	A	1392	1392	2.12	3.53	0.55	0.71
11	A	1282	1282	10.63	3.95	0.69	0.82
12	A	1236	1236	12.67	2.76	0.67	0.80
13	A	1146	1146	47.14	3.28	0.24	0.39
14	A	1115	1115	57.76	1.36	0.66	0.80
15	A	1067	1067	84.10	3.05	0.55	0.71
16	A	909	909	13.05	4.37	0.27	0.42
17	A	869	869	31.56	4.56	0.25	0.40
18	A	523	523	10.67	0.67	0.70	0.82
19	A	373	373	80.02	0.64	0.68	0.81
20	A	313	313	47.51	0.48	0.39	0.56
21	A	152	152	10.52	0.10	0.49	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	0.564	0.287
C2	-0.717	0.547	-0.283
O3	1.471	-0.497	-0.190
F4	-1.379	-0.594	0.156
H5	1.170	1.488	-0.020
H6	0.624	0.559	1.381
H7	-1.286	1.416	0.051
H8	-0.694	0.513	-1.373
H9	1.050	-1.320	0.055

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5077	1.4068	2.3653	1.0905	1.0956	2.1552	2.1543	1.9341
C2	1.5077		2.4260	1.3906	2.1245	2.1367	1.0914	1.0906	2.5927
O3	1.4068	2.4260		2.8729	2.0152	2.0737	3.3647	2.6657	0.9570
F4	2.3653	1.3906	2.8729		3.2960	2.6159	2.0148	2.0080	2.5372
H5	1.0905	2.1245	2.0152	3.2960		1.7669	2.4582	2.5010	2.8123
H6	1.0956	2.1367	2.0737	2.6159	1.7669		2.4799	3.0530	2.3392
H7	2.1552	1.0914	3.3647	2.0148	2.4582	2.4799		1.7875	3.5979
H8	2.1543	1.0906	2.6657	2.0080	2.5010	3.0530	1.7875		2.9051
H9	1.9341	2.5927	0.9570	2.5372	2.8123	2.3392	3.5979	2.9051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.322	C1	C2	H7	111.023
C1	C2	H8	110.999	C1	O3	H9	108.309
C2	C1	O3	112.644	C2	C1	H5	108.642
C2	C1	H6	109.301	O3	C1	H5	106.911
O3	C1	H6	111.320

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.417
2	C	0.451
3	O	-0.784
4	F	-0.635
5	H	0.071
6	H	-0.021
7	H	0.083
8	H	0.060
9	H	0.360

	x	y	z	Total
	-0.435	1.307	0.284	1.406
CHELPG
AIM
ESP

	x	y	z
x	5.105	-0.123	0.048
y	-0.123	5.064	0.041
z	0.048	0.041	4.677

<r²>	81.301
(<r²>)^1/2	9.017

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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