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	hartrees
Energy at 0K	-254.218834
Energy at 298.15K
HF Energy	-254.218834
Nuclear repulsion energy	130.297039

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	3830	3694	40.36	57.25	0.15	0.26
2	A	3128	3017	29.14	49.93	0.75	0.85
3	A	3102	2992	25.75	86.22	0.34	0.51
4	A	3059	2951	25.74	135.34	0.09	0.17
5	A	3018	2912	42.74	136.80	0.13	0.22
6	A	1467	1415	3.40	1.51	0.75	0.86
7	A	1462	1410	7.09	7.32	0.74	0.85
8	A	1416	1366	29.00	3.19	0.27	0.43
9	A	1381	1332	16.31	2.62	0.73	0.84
10	A	1358	1310	0.18	2.08	0.57	0.72
11	A	1251	1207	10.70	4.19	0.69	0.82
12	A	1214	1171	9.20	3.05	0.68	0.81
13	A	1124	1085	53.94	3.35	0.31	0.48
14	A	1103	1064	45.63	1.22	0.55	0.71
15	A	1043	1006	79.40	3.29	0.57	0.73
16	A	895	863	13.95	5.31	0.24	0.39
17	A	856	825	32.33	3.75	0.34	0.50
18	A	512	494	9.53	0.73	0.70	0.82
19	A	380	366	94.07	0.86	0.74	0.85
20	A	308	298	29.97	0.40	0.40	0.57
21	A	142	137	10.90	0.09	0.51	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	0.570	0.285
C2	-0.715	0.559	-0.283
O3	1.469	-0.508	-0.188
F4	-1.377	-0.601	0.157
H5	1.187	1.494	-0.035
H6	0.632	0.575	1.388
H7	-1.296	1.425	0.064
H8	-0.702	0.524	-1.382
H9	1.011	-1.325	0.041

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5090	1.4154	2.3730	1.0996	1.1043	2.1676	2.1678	1.9394
C2	1.5090		2.4319	1.4061	2.1337	2.1468	1.1001	1.0990	2.5758
O3	1.4154	2.4319		2.8679	2.0269	2.0874	3.3833	2.6836	0.9646
F4	2.3730	1.4061	2.8679		3.3162	2.6336	2.0298	2.0220	2.4983
H5	1.0996	2.1337	2.0269	3.3162		1.7823	2.4865	2.5146	2.8256
H6	1.1043	2.1468	2.0874	2.6336	1.7823		2.4891	3.0750	2.3606
H7	2.1676	1.1001	3.3833	2.0298	2.4865	2.4891		1.8047	3.5907
H8	2.1678	1.0990	2.6836	2.0220	2.5146	3.0750	1.8047		2.8947
H9	1.9394	2.5758	0.9646	2.4983	2.8256	2.3606	3.5907	2.8947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.933	C1	C2	H7	111.399
C1	C2	H8	111.472	C1	O3	H9	107.645
C2	C1	O3	112.487	C2	C1	H5	108.745
C2	C1	H6	109.496	O3	C1	H5	106.726
O3	C1	H6	111.282

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

using model chemistry: B3PW91/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	0.858
2	C	0.832
3	O	-0.495
4	F	-0.465
5	H	-0.226
6	H	-0.208
7	H	-0.200
8	H	-0.221
9	H	0.124

	x	y	z	Total
	-0.438	1.392	0.232	1.478
CHELPG
AIM
ESP

	x	y	z
x	5.190	-0.117	0.041
y	-0.117	5.145	0.049
z	0.041	0.049	4.699

<r²>	81.729
(<r²>)^1/2	9.040

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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