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	hartrees
Energy at 0K	-254.176422
Energy at 298.15K
HF Energy	-254.176422
Nuclear repulsion energy	129.175595

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	3721	3721	29.04	64.08	0.14	0.25
2	A	3060	3060	38.54	55.43	0.74	0.85
3	A	3034	3034	32.51	95.81	0.34	0.51
4	A	2990	2990	33.65	152.14	0.10	0.17
5	A	2950	2950	50.18	150.68	0.13	0.23
6	A	1437	1437	3.19	2.17	0.75	0.86
7	A	1433	1433	5.32	7.53	0.74	0.85
8	A	1385	1385	31.12	4.51	0.31	0.48
9	A	1353	1353	11.10	2.46	0.74	0.85
10	A	1329	1329	0.71	1.96	0.50	0.67
11	A	1222	1222	10.04	4.54	0.71	0.83
12	A	1188	1188	9.78	3.25	0.64	0.78
13	A	1085	1085	3.62	2.52	0.16	0.27
14	A	1058	1058	88.66	1.98	0.72	0.84
15	A	992	992	73.22	3.33	0.56	0.72
16	A	865	865	19.63	5.09	0.29	0.45
17	A	823	823	38.76	5.00	0.28	0.44
18	A	501	501	9.10	0.82	0.70	0.82
19	A	372	372	84.34	0.81	0.74	0.85
20	A	305	305	30.07	0.52	0.33	0.50
21	A	144	144	9.75	0.11	0.51	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.686	0.570	0.292
C2	-0.715	0.562	-0.290
O3	1.491	-0.508	-0.189
F4	-1.401	-0.601	0.158
H5	1.190	1.499	-0.021
H6	0.627	0.565	1.398
H7	-1.295	1.436	0.052
H8	-0.696	0.516	-1.391
H9	1.031	-1.331	0.040

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5171	1.4291	2.3965	1.1028	1.1075	2.1754	2.1784	1.9481
C2	1.5171		2.4539	1.4221	2.1407	2.1571	1.1035	1.1020	2.5960
O3	1.4291	2.4539		2.9140	2.0365	2.1017	3.4060	2.6974	0.9695
F4	2.3965	1.4221	2.9140		3.3402	2.6483	2.0426	2.0352	2.5419
H5	1.1028	2.1407	2.0365	3.3402		1.7898	2.4876	2.5303	2.8347
H6	1.1075	2.1571	2.1017	2.6483	1.7898		2.5038	3.0877	2.3669
H7	2.1754	1.1035	3.4060	2.0426	2.4876	2.5038		1.8130	3.6148
H8	2.1784	1.1020	2.6974	2.0352	2.5303	3.0877	1.8130		2.9049
H9	1.9481	2.5960	0.9695	2.5419	2.8347	2.3669	3.6148	2.9049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.198	C1	C2	H7	111.239
C1	C2	H8	111.573	C1	O3	H9	107.053
C2	C1	O3	112.763	C2	C1	H5	108.551
C2	C1	H6	109.557	O3	C1	H5	106.377
O3	C1	H6	111.265

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

using model chemistry: B97D3/daug-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	1.232
2	C	1.538
3	O	-0.830
4	F	-0.456
5	H	-0.572
6	H	-0.472
7	H	-0.413
8	H	-0.423
9	H	0.395

	x	y	z	Total
	-0.383	1.381	0.216	1.449
CHELPG
AIM
ESP

	x	y	z
x	5.571	-0.156	0.058
y	-0.156	5.459	0.059
z	0.058	0.059	5.014

<r²>	83.217
(<r²>)^1/2	9.122

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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