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	hartrees
Energy at 0K	-254.018112
Energy at 298.15K
HF Energy	-253.814762
Nuclear repulsion energy	131.269596

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	3760	3567	28.20	52.53	0.26	0.41
2	A	3162	3000	45.71	50.50	0.72	0.84
3	A	3145	2984	30.25	81.19	0.39	0.56
4	A	3100	2941	29.61	99.70	0.15	0.26
5	A	3049	2893	48.06	101.61	0.21	0.35
6	A	1557	1477	1.94	5.79	0.73	0.84
7	A	1548	1469	1.40	13.56	0.74	0.85
8	A	1472	1396	40.30	5.60	0.63	0.77
9	A	1446	1372	27.54	3.81	0.74	0.85
10	A	1417	1344	5.00	10.78	0.75	0.86
11	A	1288	1222	8.68	11.45	0.72	0.83
12	A	1250	1186	17.58	7.38	0.75	0.86
13	A	1162	1102	3.67	2.26	0.32	0.49
14	A	1119	1062	89.73	4.77	0.72	0.84
15	A	1077	1021	54.06	1.92	0.63	0.78
16	A	920	873	14.81	6.57	0.34	0.51
17	A	889	844	33.97	4.60	0.42	0.59
18	A	531	504	10.92	1.11	0.74	0.85
19	A	447	424	138.94	3.22	0.74	0.85
20	A	325	309	11.19	0.27	0.59	0.74
21	A	167	158	12.04	0.03	0.37	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.689	0.589	0.276
C2	-0.718	0.574	-0.276
O3	1.423	-0.531	-0.187
F4	-1.326	-0.612	0.159
H5	1.218	1.482	-0.064
H6	0.645	0.616	1.374
H7	-1.313	1.419	0.083
H8	-0.708	0.562	-1.368
H9	0.885	-1.308	0.033

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5112	1.4167	2.3482	1.0928	1.0992	2.1756	2.1582	1.9223
C2	1.5112		2.4109	1.4019	2.1486	2.1406	1.0939	1.0928	2.4914
O3	1.4167	2.4109		2.7720	2.0268	2.0873	3.3704	2.6705	0.9703
F4	2.3482	1.4019	2.7720		3.3023	2.6206	2.0323	2.0228	2.3217
H5	1.0928	2.1486	2.0268	3.3023		1.7746	2.5359	2.5016	2.8114
H6	1.0992	2.1406	2.0873	2.6206	1.7746		2.4792	3.0590	2.3574
H7	2.1756	1.0939	3.3704	2.0323	2.5359	2.4792		1.7911	3.5029
H8	2.1582	1.0928	2.6705	2.0228	2.5016	3.0590	1.7911		2.8278
H9	1.9223	2.4914	0.9703	2.3217	2.8114	2.3574	3.5029	2.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.368	C1	C2	H7	112.269
C1	C2	H8	110.932	C1	O3	H9	105.756
C2	C1	O3	110.819	C2	C1	H5	110.160
C2	C1	H6	109.158	O3	C1	H5	107.031
O3	C1	H6	111.505

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.059
2	C	0.026
3	O	-0.637
4	F	-0.340
5	H	0.158
6	H	0.144
7	H	0.143
8	H	0.156
9	H	0.410

	x	y	z	Total
	-0.751	1.321	0.243	1.539
CHELPG
AIM
ESP

	x	y	z
x	3.869	-0.081	-0.037
y	-0.081	4.120	0.035
z	-0.037	0.035	3.601

<r²>	79.541
(<r²>)^1/2	8.919

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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