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	hartrees
Energy at 0K	-254.194128
Energy at 298.15K
HF Energy	-253.924082
Nuclear repulsion energy	130.800364

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	3849	3849	44.47	54.29	0.16	0.27
2	A	3133	3133	27.51	45.44	0.74	0.85
3	A	3107	3107	25.38	83.55	0.33	0.49
4	A	3070	3070	23.24	122.09	0.11	0.19
5	A	3031	3031	37.28	122.27	0.13	0.24
6	A	1511	1511	3.77	2.86	0.74	0.85
7	A	1506	1506	4.16	5.79	0.75	0.86
8	A	1437	1437	22.51	2.25	0.18	0.31
9	A	1411	1411	16.49	0.95	0.75	0.86
10	A	1388	1388	3.45	4.22	0.63	0.77
11	A	1278	1278	8.80	4.26	0.68	0.81
12	A	1228	1228	15.37	2.77	0.72	0.84
13	A	1135	1135	8.76	2.92	0.14	0.25
14	A	1106	1106	88.41	2.28	0.69	0.81
15	A	1050	1050	75.02	3.11	0.60	0.75
16	A	902	902	16.40	5.04	0.27	0.43
17	A	865	865	35.02	4.64	0.26	0.41
18	A	519	519	10.51	0.71	0.72	0.84
19	A	378	378	94.88	0.64	0.72	0.83
20	A	315	315	33.73	0.36	0.38	0.55
21	A	153	153	11.10	0.10	0.51	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	0.573	0.286
C2	-0.716	0.556	-0.284
O3	1.463	-0.505	-0.190
F4	-1.368	-0.601	0.157
H5	1.180	1.488	-0.026
H6	0.625	0.570	1.379
H7	-1.296	1.413	0.057
H8	-0.698	0.520	-1.372
H9	1.021	-1.323	0.052

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5070	1.4151	2.3628	1.0896	1.0941	2.1587	2.1559	1.9405
C2	1.5070		2.4254	1.3990	2.1287	2.1367	1.0899	1.0888	2.5806
O3	1.4151	2.4254		2.8537	2.0194	2.0778	3.3695	2.6677	0.9611
F4	2.3628	1.3990	2.8537		3.3000	2.6147	2.0178	2.0106	2.4976
H5	1.0896	2.1287	2.0194	3.3000		1.7685	2.4791	2.5049	2.8167
H6	1.0941	2.1367	2.0778	2.6147	1.7685		2.4804	3.0531	2.3450
H7	2.1587	1.0899	3.3695	2.0178	2.4791	2.4804		1.7884	3.5855
H8	2.1559	1.0888	2.6677	2.0106	2.5049	3.0531	1.7884		2.8944
H9	1.9405	2.5806	0.9611	2.4976	2.8167	2.3450	3.5855	2.8944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.734	C1	C2	H7	111.441
C1	C2	H8	111.285	C1	O3	H9	107.972
C2	C1	O3	112.156	C2	C1	H5	109.064
C2	C1	H6	109.436	O3	C1	H5	106.733
O3	C1	H6	111.156

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.134
2	C	0.156
3	O	-0.644
4	F	-0.473
5	H	0.145
6	H	0.143
7	H	0.150
8	H	0.155
9	H	0.234

	x	y	z	Total
	-0.473	1.443	0.268	1.543
CHELPG
AIM
ESP

	x	y	z
x	5.031	-0.115	0.035
y	-0.115	4.987	0.040
z	0.035	0.040	4.539

<r²>	81.334
(<r²>)^1/2	9.019

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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