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	hartrees
Energy at 0K	-254.297086
Energy at 298.15K
HF Energy	-254.297086
Nuclear repulsion energy	131.078223

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	3893	3722	39.49	50.45	0.22	0.36
2	A	3122	2985	35.27	49.04	0.74	0.85
3	A	3104	2968	29.18	88.67	0.33	0.49
4	A	3061	2926	25.98	120.76	0.11	0.20
5	A	3020	2887	42.21	126.62	0.16	0.27
6	A	1505	1439	3.23	2.83	0.74	0.85
7	A	1502	1436	4.88	8.26	0.74	0.85
8	A	1443	1380	28.70	3.05	0.29	0.45
9	A	1415	1353	19.94	2.30	0.75	0.85
10	A	1396	1335	2.84	5.16	0.74	0.85
11	A	1283	1226	10.30	6.15	0.69	0.81
12	A	1239	1184	14.01	3.89	0.75	0.85
13	A	1148	1097	39.63	2.80	0.43	0.60
14	A	1117	1068	63.00	1.94	0.66	0.79
15	A	1072	1025	76.82	2.11	0.65	0.79
16	A	910	870	13.52	4.48	0.32	0.49
17	A	873	835	31.87	4.17	0.35	0.52
18	A	525	502	10.39	0.89	0.73	0.84
19	A	386	369	99.40	1.73	0.74	0.85
20	A	317	303	31.67	0.50	0.57	0.73
21	A	152	145	10.63	0.05	0.47	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.681	0.568	0.285
C2	-0.716	0.550	-0.282
O3	1.463	-0.502	-0.188
F4	-1.369	-0.596	0.157
H5	1.176	1.488	-0.029
H6	0.626	0.571	1.379
H7	-1.289	1.417	0.054
H8	-0.693	0.518	-1.372
H9	1.017	-1.317	0.049

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5075	1.4072	2.3606	1.0909	1.0962	2.1576	2.1529	1.9290
C2	1.5075		2.4218	1.3903	2.1267	2.1359	1.0917	1.0909	2.5692
O3	1.4072	2.4218		2.8548	2.0169	2.0764	3.3639	2.6629	0.9585
F4	2.3606	1.3903	2.8548		3.2945	2.6150	2.0167	2.0089	2.4955
H5	1.0909	2.1267	2.0169	3.2945		1.7677	2.4677	2.4978	2.8104
H6	1.0962	2.1359	2.0764	2.6150	1.7677		2.4779	3.0520	2.3434
H7	2.1576	1.0917	3.3639	2.0167	2.4677	2.4779		1.7880	3.5768
H8	2.1529	1.0909	2.6629	2.0089	2.4978	3.0520	1.7880		2.8828
H9	1.9290	2.5692	0.9585	2.4955	2.8104	2.3434	3.5768	2.8828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.033	C1	C2	H7	111.209
C1	C2	H8	110.881	C1	O3	H9	107.746
C2	C1	O3	112.337	C2	C1	H5	108.804
C2	C1	H6	109.219	O3	C1	H5	107.000
O3	C1	H6	111.476

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

using model chemistry: wB97X-D/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	0.035
2	C	0.126
3	O	-0.340
4	F	-0.254
5	H	0.071
6	H	0.057
7	H	0.049
8	H	0.056
9	H	0.200

	x	y	z	Total
	-0.448	1.234	0.254	1.337
CHELPG
AIM
ESP

	x	y	z
x	4.545	-0.087	0.034
y	-0.087	4.612	0.025
z	0.034	0.025	4.168

<r²>	80.770
(<r²>)^1/2	8.987

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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