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	hartrees
Energy at 0K	-254.336365
Energy at 298.15K
HF Energy	-254.336365
Nuclear repulsion energy	130.728407

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	3771	3644	17.75	57.28	0.28	0.43
2	A	3108	3003	49.49	56.88	0.72	0.84
3	A	3089	2985	38.02	94.05	0.32	0.49
4	A	3049	2946	33.42	114.10	0.15	0.27
5	A	2993	2892	55.45	125.24	0.22	0.35
6	A	1512	1461	3.65	4.49	0.75	0.86
7	A	1506	1455	3.23	10.73	0.75	0.86
8	A	1445	1396	42.27	5.34	0.53	0.69
9	A	1422	1374	18.26	4.52	0.72	0.84
10	A	1398	1351	2.13	8.18	0.74	0.85
11	A	1275	1232	9.97	9.92	0.71	0.83
12	A	1234	1192	22.31	5.95	0.75	0.86
13	A	1135	1097	2.24	1.91	0.49	0.65
14	A	1094	1057	96.31	3.42	0.75	0.85
15	A	1045	1010	60.36	2.35	0.70	0.82
16	A	898	868	17.48	5.03	0.40	0.57
17	A	866	837	40.57	4.61	0.41	0.58
18	A	520	503	11.54	1.22	0.74	0.85
19	A	435	420	143.02	2.99	0.75	0.85
20	A	320	309	17.17	0.43	0.61	0.76
21	A	155	150	12.48	0.04	0.33	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.685	0.580	0.283
C2	-0.717	0.567	-0.282
O3	1.448	-0.517	-0.189
F4	-1.354	-0.606	0.159
H5	1.205	1.487	-0.038
H6	0.633	0.588	1.381
H7	-1.310	1.419	0.063
H8	-0.700	0.534	-1.374
H9	0.965	-1.320	0.041

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5114	1.4169	2.3622	1.0932	1.0997	2.1752	2.1598	1.9354
C2	1.5114		2.4227	1.4054	2.1447	2.1416	1.0941	1.0929	2.5477
O3	1.4169	2.4227		2.8249	2.0238	2.0858	3.3789	2.6687	0.9649
F4	2.3622	1.4054	2.8249		3.3117	2.6205	2.0280	2.0189	2.4289
H5	1.0932	2.1447	2.0238	3.3117		1.7745	2.5178	2.5143	2.8178
H6	1.0997	2.1416	2.0858	2.6205	1.7745		2.4901	3.0608	2.3549
H7	2.1752	1.0941	3.3789	2.0280	2.5178	2.4901		1.7946	3.5602
H8	2.1598	1.0929	2.6687	2.0189	2.5143	3.0608	1.7946		2.8652
H9	1.9354	2.5477	0.9649	2.4289	2.8178	2.3549	3.5602	2.8652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.115	C1	C2	H7	112.214
C1	C2	H8	111.043	C1	O3	H9	107.169
C2	C1	O3	111.614	C2	C1	H5	109.820
C2	C1	H6	109.194	O3	C1	H5	106.755
O3	C1	H6	111.332

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

using model chemistry: B3LYP/6-311G*

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	-0.216
2	C	-0.115
3	O	-0.551
4	F	-0.291
5	H	0.206
6	H	0.193
7	H	0.190
8	H	0.199
9	H	0.386

	x	y	z	Total
	-0.596	1.306	0.276	1.462
CHELPG
AIM
ESP

	x	y	z
x	4.142	-0.102	0.033
y	-0.102	4.314	0.035
z	0.033	0.035	3.833

<r²>	80.802
(<r²>)^1/2	8.989

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

using model chemistry: B3LYP/6-311G*

States and conformations

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