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	hartrees
Energy at 0K	-254.210283
Energy at 298.15K
HF Energy	-254.210283
Nuclear repulsion energy	131.710320

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	3871	3683	32.72	52.91	0.24	0.39
2	A	3140	2988	44.96	53.11	0.73	0.84
3	A	3125	2974	30.13	85.74	0.37	0.54
4	A	3077	2927	30.25	104.70	0.14	0.25
5	A	3025	2879	50.06	111.83	0.20	0.34
6	A	1522	1449	2.53	4.94	0.72	0.84
7	A	1515	1441	2.63	13.66	0.73	0.85
8	A	1455	1384	38.91	5.21	0.63	0.77
9	A	1424	1355	27.49	5.05	0.74	0.85
10	A	1400	1332	2.86	9.56	0.75	0.86
11	A	1281	1219	8.02	10.97	0.72	0.83
12	A	1242	1182	14.75	7.29	0.75	0.86
13	A	1161	1105	36.41	2.63	0.38	0.55
14	A	1125	1070	68.03	3.47	0.75	0.86
15	A	1091	1038	65.53	1.67	0.60	0.75
16	A	918	873	12.21	6.42	0.35	0.52
17	A	886	843	28.84	4.11	0.48	0.65
18	A	528	502	9.92	1.04	0.74	0.85
19	A	441	419	134.94	2.94	0.74	0.85
20	A	322	306	11.15	0.27	0.61	0.76
21	A	158	151	12.22	0.03	0.39	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.690	0.583	0.272
C2	-0.718	0.567	-0.272
O3	1.422	-0.527	-0.184
F4	-1.326	-0.607	0.158
H5	1.208	1.483	-0.072
H6	0.649	0.622	1.371
H7	-1.305	1.419	0.088
H8	-0.712	0.562	-1.366
H9	0.891	-1.302	0.029

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5091	1.4061	2.3436	1.0937	1.1005	2.1703	2.1554	1.9117
C2	1.5091		2.4054	1.3910	2.1418	2.1378	1.0948	1.0942	2.4850
O3	1.4061	2.4054		2.7701	2.0245	2.0819	3.3611	2.6711	0.9633
F4	2.3436	1.3910	2.7701		3.2928	2.6231	2.0275	2.0170	2.3266
H5	1.0937	2.1418	2.0245	3.2928		1.7709	2.5189	2.4913	2.8049
H6	1.1005	2.1378	2.0819	2.6231	1.7709		2.4697	3.0569	2.3581
H7	2.1703	1.0948	3.3611	2.0275	2.5189	2.4697		1.7890	3.4971
H8	2.1554	1.0942	2.6711	2.0170	2.4913	3.0569	1.7890		2.8263
H9	1.9117	2.4850	0.9633	2.3266	2.8049	2.3581	3.4971	2.8263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.752	C1	C2	H7	111.939
C1	C2	H8	110.770	C1	O3	H9	106.062
C2	C1	O3	111.153	C2	C1	H5	109.719
C2	C1	H6	109.012	O3	C1	H5	107.507
O3	C1	H6	111.741

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

using model chemistry: mPW1PW91/6-31G**

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	-0.024
2	C	0.063
3	O	-0.550
4	F	-0.331
5	H	0.138
6	H	0.124
7	H	0.120
8	H	0.134
9	H	0.327

	x	y	z	Total
	-0.717	1.250	0.225	1.458
CHELPG
AIM
ESP

	x	y	z
x	3.958	-0.094	-0.012
y	-0.094	4.169	0.044
z	-0.012	0.044	3.683

<r²>	79.085
(<r²>)^1/2	8.893

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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