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	hartrees
Energy at 0K	-254.041437
Energy at 298.15K
HF Energy	-254.041437
Nuclear repulsion energy	130.717547

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	3857	3709	43.22	56.00	0.15	0.25
2	A	3143	3022	27.81	49.56	0.75	0.86
3	A	3117	2997	24.58	85.47	0.34	0.51
4	A	3073	2955	24.53	134.77	0.09	0.17
5	A	3032	2915	41.85	137.57	0.12	0.22
6	A	1469	1413	4.15	1.42	0.74	0.85
7	A	1463	1407	7.44	7.24	0.74	0.85
8	A	1423	1368	30.51	3.29	0.26	0.41
9	A	1386	1333	16.89	2.76	0.72	0.84
10	A	1361	1309	0.19	1.81	0.55	0.71
11	A	1256	1208	10.62	4.21	0.69	0.81
12	A	1220	1174	7.20	3.17	0.67	0.81
13	A	1138	1094	72.83	3.31	0.36	0.53
14	A	1112	1069	30.73	1.25	0.44	0.61
15	A	1057	1016	79.28	3.26	0.56	0.72
16	A	903	869	13.63	5.41	0.23	0.37
17	A	864	830	30.63	3.27	0.37	0.54
18	A	516	496	9.58	0.69	0.70	0.82
19	A	386	371	97.33	0.82	0.74	0.85
20	A	312	300	27.61	0.38	0.38	0.55
21	A	145	139	10.93	0.09	0.47	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.571	0.283
C2	-0.714	0.559	-0.281
O3	1.458	-0.510	-0.187
F4	-1.366	-0.601	0.157
H5	1.189	1.492	-0.041
H6	0.633	0.580	1.386
H7	-1.297	1.423	0.069
H8	-0.702	0.527	-1.380
H9	0.992	-1.322	0.040

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5059	1.4110	2.3637	1.0993	1.1042	2.1657	2.1639	1.9334
C2	1.5059		2.4225	1.4013	2.1322	2.1430	1.0997	1.0989	2.5593
O3	1.4110	2.4225		2.8465	2.0251	2.0839	3.3754	2.6764	0.9633
F4	2.3637	1.4013	2.8465		3.3084	2.6269	2.0271	2.0184	2.4684
H5	1.0993	2.1322	2.0251	3.3084		1.7820	2.4890	2.5095	2.8217
H6	1.1042	2.1430	2.0839	2.6269	1.7820		2.4836	3.0712	2.3575
H7	2.1657	1.0997	3.3754	2.0271	2.4890	2.4836		1.8046	3.5741
H8	2.1639	1.0989	2.6764	2.0184	2.5095	3.0712	1.8046		2.8811
H9	1.9334	2.5593	0.9633	2.4684	2.8217	2.3575	3.5741	2.8811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.731	C1	C2	H7	111.484
C1	C2	H8	111.388	C1	O3	H9	107.540
C2	C1	O3	112.262	C2	C1	H5	108.852
C2	C1	H6	109.416	O3	C1	H5	106.901
O3	C1	H6	111.316

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

using model chemistry: PBE1PBE/aug-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	0.847
2	C	0.829
3	O	-0.517
4	F	-0.477
5	H	-0.213
6	H	-0.198
7	H	-0.191
8	H	-0.210
9	H	0.130

	x	y	z	Total
	-0.462	1.389	0.229	1.482
CHELPG
AIM
ESP

	x	y	z
x	5.157	-0.115	0.042
y	-0.115	5.121	0.051
z	0.042	0.051	4.690

<r²>	81.180
(<r²>)^1/2	9.010

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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