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	hartrees
Energy at 0K	-254.096855
Energy at 298.15K
HF Energy	-253.864293
Nuclear repulsion energy	130.025516

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	3816	3672	41.17	58.18	0.14	0.24
2	A	3156	3037	26.34	48.49	0.75	0.85
3	A	3123	3006	25.37	81.93	0.36	0.53
4	A	3085	2969	24.31	135.32	0.09	0.17
5	A	3045	2930	39.92	130.53	0.12	0.21
6	A	1486	1430	2.81	1.50	0.72	0.84
7	A	1480	1424	5.87	7.22	0.75	0.85
8	A	1425	1372	27.34	2.91	0.23	0.38
9	A	1391	1339	17.19	2.00	0.74	0.85
10	A	1369	1317	0.48	2.71	0.57	0.72
11	A	1256	1209	10.38	4.21	0.68	0.81
12	A	1218	1172	10.54	2.90	0.69	0.82
13	A	1121	1079	8.25	3.14	0.16	0.27
14	A	1104	1063	83.79	2.28	0.72	0.84
15	A	1031	992	71.26	3.47	0.61	0.75
16	A	895	862	17.17	6.09	0.22	0.36
17	A	855	822	38.88	4.49	0.28	0.44
18	A	514	495	10.28	0.75	0.70	0.82
19	A	384	370	97.58	0.83	0.74	0.85
20	A	312	301	27.19	0.39	0.36	0.53
21	A	148	143	11.07	0.10	0.49	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.576	0.288
C2	-0.714	0.567	-0.286
O3	1.466	-0.512	-0.190
F4	-1.374	-0.606	0.157
H5	1.195	1.494	-0.031
H6	0.629	0.574	1.389
H7	-1.302	1.426	0.065
H8	-0.700	0.527	-1.382
H9	1.004	-1.327	0.045

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5107	1.4234	2.3757	1.0983	1.1023	2.1706	2.1694	1.9456
C2	1.5107		2.4345	1.4160	2.1377	2.1475	1.0983	1.0971	2.5786
O3	1.4234	2.4345		2.8624	2.0304	2.0910	3.3884	2.6824	0.9656
F4	2.3757	1.4160	2.8624		3.3229	2.6309	2.0345	2.0266	2.4876
H5	1.0983	2.1377	2.0304	3.3229		1.7845	2.4997	2.5200	2.8284
H6	1.1023	2.1475	2.0910	2.6309	1.7845		2.4919	3.0743	2.3583
H7	2.1706	1.0983	3.3884	2.0345	2.4997	2.4919		1.8063	3.5912
H8	2.1694	1.0971	2.6824	2.0266	2.5200	3.0743	1.8063		2.8951
H9	1.9456	2.5786	0.9656	2.4876	2.8284	2.3583	3.5912	2.8951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.490	C1	C2	H7	111.625
C1	C2	H8	111.601	C1	O3	H9	107.503
C2	C1	O3	112.104	C2	C1	H5	109.019
C2	C1	H6	109.547	O3	C1	H5	106.543
O3	C1	H6	111.128

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

using model chemistry: B2PLYP=FULLultrafine/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	0.977
2	C	0.964
3	O	-0.504
4	F	-0.494
5	H	-0.272
6	H	-0.259
7	H	-0.251
8	H	-0.269
9	H	0.109

	x	y	z	Total
	-0.453	1.506	0.241	1.592
CHELPG
AIM
ESP

	x	y	z
x	5.189	-0.109	0.029
y	-0.109	5.169	0.042
z	0.029	0.042	4.695

<r²>	82.062
(<r²>)^1/2	9.059

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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