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	hartrees
Energy at 0K	-254.280384
Energy at 298.15K
HF Energy	-254.280384
Nuclear repulsion energy	130.554876

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	3835	3698	39.02	57.28	0.22	0.36
2	A	3113	3002	33.19	51.63	0.74	0.85
3	A	3095	2984	26.51	92.23	0.32	0.48
4	A	3052	2943	25.07	123.30	0.12	0.21
5	A	3008	2900	42.05	135.10	0.16	0.28
6	A	1490	1437	3.86	4.11	0.73	0.85
7	A	1484	1431	5.87	9.19	0.73	0.84
8	A	1433	1382	26.67	4.47	0.52	0.69
9	A	1406	1356	18.66	3.68	0.75	0.86
10	A	1384	1335	1.72	8.82	0.75	0.86
11	A	1273	1228	7.39	8.59	0.71	0.83
12	A	1224	1180	15.22	4.84	0.74	0.85
13	A	1131	1091	20.97	2.66	0.37	0.53
14	A	1103	1063	78.83	2.42	0.75	0.86
15	A	1052	1015	79.07	2.57	0.63	0.78
16	A	899	867	16.31	4.71	0.42	0.59
17	A	863	832	37.59	4.60	0.40	0.57
18	A	515	497	10.77	1.02	0.74	0.85
19	A	398	384	120.32	1.54	0.66	0.80
20	A	315	304	29.27	0.38	0.57	0.72
21	A	147	142	11.57	0.06	0.69	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.565	0.287
C2	-0.715	0.551	-0.284
O3	1.476	-0.500	-0.189
F4	-1.383	-0.596	0.156
H5	1.174	1.491	-0.019
H6	0.621	0.564	1.384
H7	-1.287	1.421	0.050
H8	-0.692	0.515	-1.376
H9	1.037	-1.322	0.052

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5071	1.4122	2.3708	1.0931	1.0987	2.1583	2.1564	1.9352
C2	1.5071		2.4317	1.3981	2.1264	2.1372	1.0940	1.0930	2.5867
O3	1.4122	2.4317		2.8812	2.0205	2.0826	3.3739	2.6723	0.9627
F4	2.3708	1.3981	2.8812		3.3051	2.6216	2.0221	2.0145	2.5288
H5	1.0931	2.1264	2.0205	3.3051		1.7700	2.4634	2.5050	2.8172
H6	1.0987	2.1372	2.0826	2.6216	1.7700		2.4809	3.0571	2.3467
H7	2.1583	1.0940	3.3739	2.0221	2.4634	2.4809		1.7915	3.5957
H8	2.1564	1.0930	2.6723	2.0145	2.5050	3.0571	1.7915		2.8994
H9	1.9352	2.5867	0.9627	2.5288	2.8172	2.3467	3.5957	2.8994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.323	C1	C2	H7	111.161
C1	C2	H8	111.070	C1	O3	H9	107.635
C2	C1	O3	112.771	C2	C1	H5	108.686
C2	C1	H6	109.201	O3	C1	H5	106.819
O3	C1	H6	111.466

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

using model chemistry: B3PW91/TZVP

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	-0.084
2	C	-0.022
3	O	-0.377
4	F	-0.254
5	H	0.118
6	H	0.116
7	H	0.107
8	H	0.120
9	H	0.276

	x	y	z	Total
	-0.471	1.363	0.292	1.472
CHELPG
AIM
ESP

	x	y	z
x	4.480	-0.096	0.019
y	-0.096	4.576	0.029
z	0.019	0.029	4.148

<r²>	81.678
(<r²>)^1/2	9.038

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

using model chemistry: B3PW91/TZVP

States and conformations

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