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	hartrees
Energy at 0K	-254.320578
Energy at 298.15K
HF Energy	-254.320578
Nuclear repulsion energy	130.984730

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	3901	3901	42.78	52.93	0.18	0.31
2	A	3120	3120	32.48	46.12	0.74	0.85
3	A	3103	3103	27.54	87.01	0.32	0.48
4	A	3059	3059	25.41	123.47	0.10	0.18
5	A	3021	3021	40.37	128.14	0.14	0.25
6	A	1502	1502	3.61	2.54	0.74	0.85
7	A	1499	1499	5.53	6.86	0.73	0.85
8	A	1442	1442	25.55	2.57	0.24	0.39
9	A	1412	1412	19.58	1.85	0.75	0.86
10	A	1394	1394	2.46	3.97	0.69	0.82
11	A	1283	1283	10.61	4.90	0.69	0.81
12	A	1237	1237	13.44	3.11	0.73	0.84
13	A	1147	1147	44.35	2.88	0.34	0.51
14	A	1116	1116	59.34	1.60	0.63	0.77
15	A	1069	1069	80.44	2.48	0.60	0.75
16	A	909	909	13.20	4.28	0.31	0.47
17	A	871	871	31.52	4.11	0.32	0.48
18	A	524	524	10.81	0.80	0.72	0.84
19	A	376	376	86.43	1.09	0.72	0.84
20	A	314	314	43.53	0.50	0.51	0.67
21	A	152	152	10.54	0.07	0.54	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.564	0.286
C2	-0.716	0.548	-0.283
O3	1.469	-0.498	-0.189
F4	-1.377	-0.594	0.156
H5	1.171	1.488	-0.022
H6	0.625	0.563	1.380
H7	-1.287	1.416	0.052
H8	-0.693	0.514	-1.372
H9	1.042	-1.319	0.054

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5076	1.4063	2.3640	1.0905	1.0957	2.1556	2.1536	1.9319
C2	1.5076		2.4245	1.3901	2.1247	2.1362	1.0914	1.0906	2.5865
O3	1.4063	2.4245		2.8681	2.0151	2.0743	3.3638	2.6647	0.9569
F4	2.3640	1.3901	2.8681		3.2951	2.6159	2.0151	2.0081	2.5268
H5	1.0905	2.1247	2.0151	3.2951		1.7668	2.4598	2.4991	2.8110
H6	1.0957	2.1362	2.0743	2.6159	1.7668		2.4787	3.0523	2.3399
H7	2.1556	1.0914	3.3638	2.0151	2.4598	2.4787		1.7872	3.5920
H8	2.1536	1.0906	2.6647	2.0081	2.4991	3.0523	1.7872		2.8997
H9	1.9319	2.5865	0.9569	2.5268	2.8110	2.3399	3.5920	2.8997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.269	C1	C2	H7	111.057
C1	C2	H8	110.949	C1	O3	H9	108.164
C2	C1	O3	112.576	C2	C1	H5	108.659
C2	C1	H6	109.263	O3	C1	H5	106.945
O3	C1	H6	111.401

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

using model chemistry: wB97X-D/cc-pVQZ

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	0.263
2	C	0.327
3	O	-0.444
4	F	-0.293
5	H	0.007
6	H	-0.047
7	H	-0.036
8	H	-0.023
9	H	0.246

	x	y	z	Total
	-0.429	1.260	0.276	1.360
CHELPG
AIM
ESP

	x	y	z
x	4.826	-0.100	0.040
y	-0.100	4.831	0.029
z	0.040	0.029	4.408

<r²>	81.110
(<r²>)^1/2	9.006

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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