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	hartrees
Energy at 0K	-254.234968
Energy at 298.15K
HF Energy	-254.234968
Nuclear repulsion energy	129.908883

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	3730	3678	25.10	59.79	0.21	0.34
2	A	3036	2994	46.36	54.65	0.70	0.83
3	A	3021	2978	35.13	100.22	0.32	0.49
4	A	2977	2935	34.61	134.34	0.12	0.21
5	A	2934	2893	50.69	140.40	0.17	0.29
6	A	1462	1442	2.97	3.98	0.74	0.85
7	A	1458	1438	3.11	8.77	0.73	0.85
8	A	1395	1376	33.71	4.50	0.43	0.60
9	A	1376	1356	13.96	2.98	0.72	0.84
10	A	1356	1337	0.68	4.96	0.75	0.86
11	A	1240	1223	9.21	6.84	0.70	0.83
12	A	1200	1184	14.55	4.45	0.73	0.85
13	A	1098	1083	2.62	1.83	0.31	0.47
14	A	1055	1041	91.66	2.76	0.75	0.86
15	A	1011	997	67.41	2.02	0.61	0.76
16	A	871	859	19.67	4.45	0.39	0.56
17	A	834	823	33.92	4.79	0.36	0.53
18	A	506	499	8.66	1.08	0.73	0.84
19	A	379	374	94.74	2.02	0.75	0.85
20	A	309	305	25.48	0.55	0.58	0.74
21	A	149	147	9.94	0.06	0.48	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	0.572	0.288
C2	-0.717	0.557	-0.286
O3	1.481	-0.508	-0.187
F4	-1.387	-0.600	0.158
H5	1.184	1.494	-0.027
H6	0.626	0.576	1.389
H7	-1.294	1.428	0.049
H8	-0.693	0.519	-1.382
H9	1.013	-1.322	0.040

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5143	1.4237	2.3823	1.0964	1.1019	2.1687	2.1648	1.9382
C2	1.5143		2.4443	1.4082	2.1360	2.1470	1.0976	1.0961	2.5750
O3	1.4237	2.4443		2.8892	2.0307	2.0953	3.3919	2.6846	0.9663
F4	2.3823	1.4082	2.8892		3.3212	2.6361	2.0335	2.0256	2.5084
H5	1.0964	2.1360	2.0307	3.3212		1.7775	2.4804	2.5119	2.8229
H6	1.1019	2.1470	2.0953	2.6361	1.7775		2.4914	3.0686	2.3607
H7	2.1687	1.0976	3.3919	2.0335	2.4804	2.4914		1.7981	3.5901
H8	2.1648	1.0961	2.6846	2.0256	2.5119	3.0686	1.7981		2.8851
H9	1.9382	2.5750	0.9663	2.5084	2.8229	2.3607	3.5901	2.8851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.155	C1	C2	H7	111.259
C1	C2	H8	111.040	C1	O3	H9	106.819
C2	C1	O3	112.563	C2	C1	H5	108.755
C2	C1	H6	109.287	O3	C1	H5	106.659
O3	C1	H6	111.489

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

using model chemistry: B97D3/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	0.038
2	C	0.124
3	O	-0.336
4	F	-0.248
5	H	0.070
6	H	0.049
7	H	0.045
8	H	0.053
9	H	0.205

	x	y	z	Total
	-0.410	1.173	0.217	1.261
CHELPG
AIM
ESP

	x	y	z
x	4.853	-0.127	0.058
y	-0.127	4.856	0.039
z	0.058	0.039	4.364

<r²>	82.082
(<r²>)^1/2	9.060

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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