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	hartrees
Energy at 0K	-254.218710
Energy at 298.15K
HF Energy	-254.218710
Nuclear repulsion energy	131.186097

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	3857	3857	45.51	54.86	0.15	0.25
2	A	3154	3154	28.48	50.33	0.75	0.86
3	A	3125	3125	25.84	87.33	0.33	0.49
4	A	3084	3084	24.67	133.66	0.09	0.17
5	A	3040	3040	42.92	139.36	0.12	0.22
6	A	1472	1472	3.75	1.38	0.75	0.86
7	A	1467	1467	7.03	7.33	0.74	0.85
8	A	1423	1423	31.39	3.13	0.25	0.40
9	A	1385	1385	17.29	2.70	0.71	0.83
10	A	1360	1360	0.21	1.93	0.54	0.70
11	A	1255	1255	9.93	4.37	0.68	0.81
12	A	1221	1221	8.19	3.23	0.68	0.81
13	A	1137	1137	68.83	3.31	0.33	0.50
14	A	1110	1110	38.46	1.32	0.50	0.67
15	A	1056	1056	75.89	3.21	0.56	0.71
16	A	904	904	14.60	6.09	0.21	0.34
17	A	862	862	30.47	2.95	0.38	0.55
18	A	515	515	10.87	0.70	0.70	0.83
19	A	394	394	102.93	0.77	0.75	0.86
20	A	311	311	19.38	0.36	0.33	0.50
21	A	148	148	10.92	0.09	0.38	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.685	0.578	0.278
C2	-0.713	0.566	-0.278
O3	1.440	-0.519	-0.185
F4	-1.347	-0.605	0.157
H5	1.197	1.486	-0.060
H6	0.642	0.599	1.377
H7	-1.300	1.418	0.083
H8	-0.710	0.540	-1.372
H9	0.949	-1.317	0.033

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5038	1.4093	2.3542	1.0956	1.1005	2.1641	2.1606	1.9287
C2	1.5038		2.4120	1.4008	2.1307	2.1388	1.0959	1.0952	2.5301
O3	1.4093	2.4120		2.8091	2.0233	2.0794	3.3658	2.6740	0.9619
F4	2.3542	1.4008	2.8091		3.3000	2.6256	2.0241	2.0143	2.4071
H5	1.0956	2.1307	2.0233	3.3000		1.7771	2.5021	2.5004	2.8153
H6	1.1005	2.1388	2.0794	2.6256	1.7771		2.4733	3.0643	2.3604
H7	2.1641	1.0959	3.3658	2.0241	2.5021	2.4733		1.7998	3.5409
H8	2.1606	1.0952	2.6740	2.0143	2.5004	3.0643	1.7998		2.8585
H9	1.9287	2.5301	0.9619	2.4071	2.8153	2.3604	3.5409	2.8585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.239	C1	C2	H7	111.747
C1	C2	H8	111.505	C1	O3	H9	107.349
C2	C1	O3	111.742	C2	C1	H5	109.098
C2	C1	H6	109.454	O3	C1	H5	107.084
O3	C1	H6	111.300

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

using model chemistry: B1B95/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	1.277
2	C	1.532
3	O	-0.804
4	F	-0.497
5	H	-0.571
6	H	-0.485
7	H	-0.406
8	H	-0.423
9	H	0.376

	x	y	z	Total
	-0.511	1.464	0.206	1.564
CHELPG
AIM
ESP

	x	y	z
x	5.163	-0.122	0.054
y	-0.122	5.135	0.053
z	0.054	0.053	4.710

<r²>	80.333
(<r²>)^1/2	8.963

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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