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	hartrees
Energy at 0K	-254.257220
Energy at 298.15K
HF Energy	-254.257220
Nuclear repulsion energy	131.151701

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	3868	3868	23.39	51.90	0.28	0.44
2	A	3134	3134	46.75	53.57	0.74	0.85
3	A	3117	3117	35.98	87.63	0.35	0.52
4	A	3070	3070	32.58	111.34	0.14	0.24
5	A	3019	3019	53.89	118.60	0.20	0.33
6	A	1522	1522	4.04	4.01	0.74	0.85
7	A	1516	1516	4.12	10.51	0.75	0.86
8	A	1462	1462	41.46	4.61	0.47	0.64
9	A	1432	1432	22.72	5.45	0.72	0.84
10	A	1410	1410	1.56	7.24	0.74	0.85
11	A	1290	1290	10.48	9.62	0.71	0.83
12	A	1248	1248	21.07	5.80	0.75	0.86
13	A	1155	1155	26.06	2.78	0.52	0.68
14	A	1123	1123	78.77	2.38	0.75	0.85
15	A	1071	1071	68.47	2.37	0.71	0.83
16	A	914	914	14.31	4.88	0.39	0.56
17	A	879	879	39.43	4.41	0.41	0.58
18	A	527	527	13.01	1.10	0.74	0.85
19	A	429	429	143.50	2.69	0.74	0.85
20	A	323	323	23.64	0.45	0.61	0.76
21	A	155	155	12.83	0.04	0.37	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	0.573	0.283
C2	-0.715	0.559	-0.281
O3	1.448	-0.511	-0.189
F4	-1.356	-0.600	0.158
H5	1.197	1.484	-0.035
H6	0.630	0.578	1.381
H7	-1.302	1.418	0.059
H8	-0.694	0.525	-1.373
H9	0.980	-1.316	0.044

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5089	1.4074	2.3567	1.0927	1.0993	2.1692	2.1551	1.9271
C2	1.5089		2.4151	1.3956	2.1384	2.1389	1.0937	1.0928	2.5493
O3	1.4074	2.4151		2.8268	2.0165	2.0783	3.3673	2.6576	0.9598
F4	2.3567	1.3956	2.8268		3.3014	2.6137	2.0206	2.0125	2.4466
H5	1.0927	2.1384	2.0165	3.3014		1.7736	2.5011	2.5072	2.8097
H6	1.0993	2.1389	2.0783	2.6137	1.7736		2.4867	3.0567	2.3450
H7	2.1692	1.0937	3.3673	2.0206	2.5011	2.4867		1.7939	3.5610
H8	2.1551	1.0928	2.6576	2.0125	2.5072	3.0567	1.7939		2.8642
H9	1.9271	2.5493	0.9598	2.4466	2.8097	2.3450	3.5610	2.8642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.403	C1	C2	H7	111.929
C1	C2	H8	110.844	C1	O3	H9	107.485
C2	C1	O3	111.767	C2	C1	H5	109.518
C2	C1	H6	109.175	O3	C1	H5	106.844
O3	C1	H6	111.416

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

using model chemistry: wB97X-D/6-311G*

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	-0.242
2	C	-0.134
3	O	-0.559
4	F	-0.288
5	H	0.216
6	H	0.202
7	H	0.200
8	H	0.208
9	H	0.397

	x	y	z	Total
	-0.598	1.287	0.294	1.449
CHELPG
AIM
ESP

	x	y	z
x	4.017	-0.076	0.022
y	-0.076	4.205	0.029
z	0.022	0.029	3.772

<r²>	80.417
(<r²>)^1/2	8.968

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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