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	hartrees
Energy at 0K	-252.564776
Energy at 298.15K
HF Energy	-252.423758
Nuclear repulsion energy	130.377380

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	3486	3486	6.63	52.56	0.25	0.40
2	A	3169	3169	40.32	52.04	0.59	0.74
3	A	3161	3161	21.19	78.12	0.41	0.58
4	A	3110	3110	24.69	88.20	0.16	0.28
5	A	3051	3051	43.66	98.10	0.24	0.39
6	A	1591	1591	1.83	8.02	0.74	0.85
7	A	1586	1586	0.92	16.75	0.74	0.85
8	A	1462	1462	15.51	3.72	0.66	0.80
9	A	1450	1450	36.93	8.18	0.71	0.83
10	A	1430	1430	9.81	15.38	0.75	0.86
11	A	1284	1284	9.99	12.89	0.73	0.84
12	A	1258	1258	15.87	12.06	0.75	0.86
13	A	1149	1149	3.78	3.27	0.54	0.70
14	A	1060	1060	37.10	6.18	0.67	0.80
15	A	1028	1028	39.85	1.09	0.65	0.79
16	A	904	904	11.84	5.43	0.45	0.62
17	A	883	883	30.01	8.16	0.25	0.40
18	A	538	538	102.45	6.32	0.75	0.86
19	A	508	508	75.97	1.35	0.74	0.85
20	A	309	309	2.13	0.20	0.58	0.74
21	A	182	182	14.64	0.10	0.60	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.700	0.630	0.273
C2	-0.720	0.614	-0.274
O3	1.379	-0.579	-0.184
F4	-1.281	-0.639	0.164
H5	1.258	1.481	-0.115
H6	0.663	0.693	1.367
H7	-1.327	1.437	0.105
H8	-0.704	0.620	-1.364
H9	0.726	-1.306	0.009

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5219	1.4597	2.3552	1.0891	1.0970	2.1887	2.1570	1.9537
C2	1.5219		2.4160	1.4414	2.1651	2.1476	1.0906	1.0904	2.4206
O3	1.4597	2.4160		2.6830	2.0648	2.1306	3.3870	2.6778	0.9955
F4	2.3552	1.4414	2.6830		3.3193	2.6463	2.0779	2.0627	2.1208
H5	1.0891	2.1651	2.0648	3.3193		1.7811	2.5946	2.4798	2.8397
H6	1.0970	2.1476	2.1306	2.6463	1.7811		2.4714	3.0555	2.4179
H7	2.1887	1.0906	3.3870	2.0779	2.5946	2.4714		1.7925	3.4280
H8	2.1570	1.0904	2.6778	2.0627	2.4798	3.0555	1.7925		2.7648
H9	1.9537	2.4206	0.9955	2.1208	2.8397	2.4179	3.4280	2.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	105.241	C1	C2	H7	112.772
C1	C2	H8	110.225	C1	O3	H9	103.836
C2	C1	O3	108.230	C2	C1	H5	110.955
C2	C1	H6	109.106	O3	C1	H5	107.321
O3	C1	H6	112.109

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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	-0.166
2	C	-0.091
3	O	-0.563
4	F	-0.314
5	H	0.207
6	H	0.188
7	H	0.189
8	H	0.207
9	H	0.344

	x	y	z	Total
	-1.037	1.739	0.169	2.032
CHELPG
AIM
ESP

	x	y	z
x	3.494	-0.043	-0.078
y	-0.043	3.921	0.048
z	-0.078	0.048	3.168

<r²>	79.076
(<r²>)^1/2	8.892

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

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