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	hartrees
Energy at 0K	-254.087282
Energy at 298.15K
HF Energy	-254.087282
Nuclear repulsion energy	130.058593

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	3690	3664	26.24	60.15	0.20	0.33
2	A	3018	2997	37.58	55.75	0.72	0.84
3	A	3003	2983	28.05	101.00	0.31	0.47
4	A	2960	2939	29.81	132.79	0.12	0.21
5	A	2914	2894	45.71	144.31	0.17	0.29
6	A	1438	1428	4.00	3.91	0.74	0.85
7	A	1433	1423	3.74	9.02	0.73	0.84
8	A	1376	1366	36.06	5.16	0.47	0.64
9	A	1353	1344	10.99	3.93	0.72	0.84
10	A	1335	1326	0.07	3.96	0.75	0.86
11	A	1222	1213	9.08	7.08	0.70	0.82
12	A	1186	1178	11.56	4.94	0.73	0.85
13	A	1089	1081	10.82	2.18	0.41	0.58
14	A	1060	1052	83.36	2.27	0.74	0.85
15	A	1011	1004	66.55	2.12	0.58	0.73
16	A	868	862	15.75	4.81	0.35	0.52
17	A	834	828	30.60	3.92	0.45	0.62
18	A	500	496	8.19	1.05	0.73	0.84
19	A	384	381	98.56	2.14	0.75	0.86
20	A	306	304	19.50	0.49	0.61	0.75
21	A	143	142	10.78	0.06	0.44	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.685	0.575	0.285
C2	-0.716	0.562	-0.284
O3	1.468	-0.515	-0.186
F4	-1.373	-0.604	0.158
H5	1.194	1.497	-0.037
H6	0.628	0.589	1.390
H7	-1.299	1.432	0.059
H8	-0.696	0.530	-1.384
H9	0.976	-1.323	0.037

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5116	1.4227	2.3748	1.1008	1.1067	2.1727	2.1663	1.9364
C2	1.5116		2.4371	1.4095	2.1403	2.1469	1.1019	1.1007	2.5532
O3	1.4227	2.4371		2.8629	2.0356	2.0995	3.3924	2.6852	0.9723
F4	2.3748	1.4095	2.8629		3.3224	2.6354	2.0398	2.0300	2.4590
H5	1.1008	2.1403	2.0356	3.3224		1.7834	2.4958	2.5139	2.8290
H6	1.1067	2.1469	2.0995	2.6354	1.7834		2.4896	3.0744	2.3678
H7	2.1727	1.1019	3.3924	2.0398	2.4958	2.4896		1.8051	3.5730
H8	2.1663	1.1007	2.6852	2.0300	2.5139	3.0744	1.8051		2.8720
H9	1.9364	2.5532	0.9723	2.4590	2.8290	2.3678	3.5730	2.8720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.728	C1	C2	H7	111.514
C1	C2	H8	111.075	C1	O3	H9	106.385
C2	C1	O3	112.276	C2	C1	H5	109.014
C2	C1	H6	109.183	O3	C1	H5	106.845
O3	C1	H6	111.595

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

using model chemistry: PBEPBE/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	0.007
2	C	0.093
3	O	-0.319
4	F	-0.230
5	H	0.078
6	H	0.057
7	H	0.053
8	H	0.060
9	H	0.202

	x	y	z	Total
	-0.449	1.163	0.207	1.264
CHELPG
AIM
ESP

	x	y	z
x	4.924	-0.131	0.071
y	-0.131	4.919	0.047
z	0.071	0.047	4.428

<r²>	81.696
(<r²>)^1/2	9.039

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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