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	hartrees
Energy at 0K	-254.030133
Energy at 298.15K
HF Energy	-254.030133
Nuclear repulsion energy	129.364505

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	3683	3683	30.63	65.18	0.13	0.23
2	A	3047	3047	29.71	57.55	0.75	0.85
3	A	3022	3022	24.19	97.50	0.33	0.50
4	A	2977	2977	27.94	152.39	0.09	0.17
5	A	2934	2934	44.65	158.50	0.13	0.23
6	A	1411	1411	5.03	2.34	0.74	0.85
7	A	1407	1407	5.95	7.72	0.73	0.85
8	A	1365	1365	31.08	5.22	0.33	0.50
9	A	1332	1332	8.90	2.78	0.73	0.84
10	A	1305	1305	0.73	1.49	0.48	0.65
11	A	1203	1203	9.86	4.64	0.71	0.83
12	A	1174	1174	6.78	3.54	0.63	0.78
13	A	1077	1077	25.47	3.05	0.27	0.42
14	A	1060	1060	69.00	1.19	0.72	0.84
15	A	992	992	73.24	3.62	0.53	0.69
16	A	863	863	15.62	5.29	0.27	0.42
17	A	821	821	33.15	3.91	0.35	0.52
18	A	496	496	8.62	0.79	0.69	0.82
19	A	375	375	88.89	0.86	0.75	0.85
20	A	302	302	23.72	0.47	0.34	0.51
21	A	137	137	10.41	0.10	0.42	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.687	0.575	0.288
C2	-0.715	0.568	-0.287
O3	1.477	-0.515	-0.188
F4	-1.385	-0.606	0.158
H5	1.200	1.501	-0.034
H6	0.632	0.581	1.399
H7	-1.303	1.438	0.065
H8	-0.702	0.528	-1.392
H9	0.993	-1.332	0.036

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5146	1.4278	2.3880	1.1069	1.1121	2.1803	2.1805	1.9475
C2	1.5146		2.4465	1.4228	2.1453	2.1572	1.1075	1.1065	2.5751
O3	1.4278	2.4465		2.8837	2.0408	2.1049	3.4068	2.6996	0.9750
F4	2.3880	1.4228	2.8837		3.3406	2.6485	2.0475	2.0384	2.4894
H5	1.1069	2.1453	2.0408	3.3406		1.7953	2.5064	2.5320	2.8412
H6	1.1121	2.1572	2.1049	2.6485	1.7953		2.5015	3.0938	2.3754
H7	2.1803	1.1075	3.4068	2.0475	2.5064	2.5015		1.8200	3.5980
H8	2.1805	1.1065	2.6996	2.0384	2.5320	3.0938	1.8200		2.8943
H9	1.9475	2.5751	0.9750	2.4894	2.8412	2.3754	3.5980	2.8943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.729	C1	C2	H7	111.562
C1	C2	H8	111.639	C1	O3	H9	106.767
C2	C1	O3	112.464	C2	C1	H5	108.842
C2	C1	H6	109.468	O3	C1	H5	106.562
O3	C1	H6	111.334

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	1.189
2	C	1.483
3	O	-0.791
4	F	-0.409
5	H	-0.567
6	H	-0.462
7	H	-0.411
8	H	-0.415
9	H	0.383

	x	y	z	Total
	-0.423	1.379	0.208	1.457
CHELPG
AIM
ESP

	x	y	z
x	5.663	-0.158	0.067
y	-0.158	5.548	0.066
z	0.067	0.066	5.104

<r²>	82.766
(<r²>)^1/2	9.098

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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