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	hartrees
Energy at 0K	-254.323351
Energy at 298.15K
HF Energy	-254.323351
Nuclear repulsion energy	131.158623

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	3880	3880	42.23	54.42	0.20	0.33
2	A	3124	3124	32.39	47.99	0.74	0.85
3	A	3105	3105	26.85	89.10	0.30	0.47
4	A	3064	3064	24.39	119.44	0.11	0.20
5	A	3022	3022	40.29	131.27	0.15	0.26
6	A	1497	1497	3.72	3.00	0.73	0.84
7	A	1491	1491	4.79	7.54	0.73	0.85
8	A	1435	1435	26.97	3.04	0.34	0.50
9	A	1407	1407	20.09	2.42	0.75	0.86
10	A	1388	1388	1.62	4.85	0.74	0.85
11	A	1277	1277	9.61	6.01	0.69	0.82
12	A	1232	1232	12.45	3.89	0.74	0.85
13	A	1143	1143	46.04	3.09	0.38	0.56
14	A	1116	1116	57.71	1.74	0.66	0.80
15	A	1070	1070	81.54	2.36	0.60	0.75
16	A	906	906	13.44	4.60	0.31	0.48
17	A	871	871	30.60	3.85	0.37	0.54
18	A	518	518	9.84	0.85	0.73	0.85
19	A	380	380	95.77	1.24	0.71	0.83
20	A	313	313	34.42	0.41	0.60	0.75
21	A	149	149	10.86	0.06	0.63	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	0.567	0.283
C2	-0.715	0.550	-0.281
O3	1.463	-0.502	-0.187
F4	-1.369	-0.596	0.156
H5	1.175	1.487	-0.029
H6	0.626	0.572	1.379
H7	-1.289	1.415	0.055
H8	-0.696	0.518	-1.372
H9	1.017	-1.318	0.046

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5038	1.4064	2.3584	1.0912	1.0965	2.1551	2.1520	1.9297
C2	1.5038		2.4197	1.3901	2.1241	2.1337	1.0919	1.0910	2.5682
O3	1.4064	2.4197		2.8538	2.0163	2.0749	3.3623	2.6647	0.9585
F4	2.3584	1.3901	2.8538		3.2930	2.6147	2.0151	2.0074	2.4956
H5	1.0912	2.1241	2.0163	3.2930		1.7667	2.4661	2.4978	2.8108
H6	1.0965	2.1337	2.0749	2.6147	1.7667		2.4756	3.0518	2.3452
H7	2.1551	1.0919	3.3623	2.0151	2.4661	2.4756		1.7871	3.5762
H8	2.1520	1.0910	2.6647	2.0074	2.4978	3.0518	1.7871		2.8838
H9	1.9297	2.5682	0.9585	2.4956	2.8108	2.3452	3.5762	2.8838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.105	C1	C2	H7	111.264
C1	C2	H8	111.067	C1	O3	H9	107.859
C2	C1	O3	112.455	C2	C1	H5	108.839
C2	C1	H6	109.286	O3	C1	H5	106.983
O3	C1	H6	111.397

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.061
2	C	0.067
3	O	-0.347
4	F	-0.249
5	H	0.062
6	H	0.067
7	H	0.062
8	H	0.078
9	H	0.198

	x	y	z	Total
	-0.441	1.244	0.252	1.344
CHELPG
AIM
ESP

	x	y	z
x	4.702	-0.103	0.035
y	-0.103	4.736	0.031
z	0.035	0.031	4.287

<r²>	80.782
(<r²>)^1/2	8.988

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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