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	hartrees
Energy at 0K	-250.456531
Energy at 298.15K
HF Energy	-250.399040
Nuclear repulsion energy	130.696164

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	3650	3650	20.37	24.85	0.15	0.27
2	A	3431	3431	11.84	31.88	0.74	0.85
3	A	3422	3422	2.31	31.04	0.65	0.78
4	A	3316	3316	4.93	37.68	0.14	0.25
5	A	3303	3303	15.87	39.57	0.15	0.27
6	A	1723	1723	47.22	5.77	0.67	0.80
7	A	1699	1699	10.72	16.17	0.73	0.84
8	A	1670	1670	8.11	12.72	0.75	0.85
9	A	1493	1493	4.76	3.19	0.67	0.81
10	A	1454	1454	1.99	4.71	0.73	0.84
11	A	1323	1323	8.29	11.17	0.75	0.86
12	A	1308	1308	5.51	9.01	0.75	0.86
13	A	1218	1218	6.41	3.17	0.52	0.68
14	A	1195	1195	0.65	0.41	0.62	0.77
15	A	1151	1151	11.08	2.39	0.68	0.81
16	A	982	982	2.77	10.16	0.27	0.42
17	A	902	902	1.27	1.15	0.75	0.85
18	A	634	634	4.88	3.00	0.74	0.85
19	A	604	604	71.21	3.42	0.75	0.86
20	A	367	367	13.16	0.25	0.59	0.74
21	A	112	112	3.09	0.11	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.677	0.125
C2	-0.783	0.656	-0.129
O3	1.295	-0.670	-0.105
F4	-1.188	-0.683	0.093
H5	1.277	1.393	-0.563
H6	0.979	1.017	1.168
H7	-1.324	1.340	0.562
H8	-1.023	0.944	-1.177
H9	0.414	-1.185	0.032

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5864	1.4597	2.3949	1.1088	1.1141	2.2517	2.2421	1.9004
C2	1.5864		2.4656	1.4169	2.2305	2.2169	1.1123	1.1130	2.2018
O3	1.4597	2.4656		2.4911	2.1132	2.1373	3.3686	3.0212	1.0299
F4	2.3949	1.4169	2.4911		3.2889	2.9565	2.0813	2.0707	1.6795
H5	1.1088	2.2305	2.1132	3.2889		1.7956	2.8346	2.4226	2.7827
H6	1.1141	2.2169	2.1373	2.9565	1.7956		2.4031	3.0836	2.5412
H7	2.2517	1.1123	3.3686	2.0813	2.8346	2.4031		1.8084	3.1106
H8	2.2421	1.1130	3.0212	2.0707	2.4226	3.0836	1.8084		2.8386
H9	1.9004	2.2018	1.0299	1.6795	2.7827	2.5412	3.1106	2.8386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	105.634	C1	C2	H7	111.896
C1	C2	H8	111.100	C1	O3	H9	98.036
C2	C1	O3	108.003	C2	C1	H5	110.443
C2	C1	H6	109.100	O3	C1	H5	109.966
O3	C1	H6	111.576

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-0.047
2	C	-0.025
3	O	-0.268
4	F	-0.101
5	H	0.068
6	H	0.057
7	H	0.073
8	H	0.073
9	H	0.171

	x	y	z	Total
	-1.469	1.235	0.123	1.923
CHELPG
AIM
ESP

	x	y	z
x	2.211	0.089	-0.032
y	0.089	2.520	0.010
z	-0.032	0.010	1.669

<r²>	76.925
(<r²>)^1/2	8.771

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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