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	hartrees
Energy at 0K	-254.333715
Energy at 298.15K
HF Energy	-254.333715
Nuclear repulsion energy	130.830884

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	3732	3594	13.83	55.83	0.27	0.42
2	A	3116	3002	53.58	58.06	0.72	0.84
3	A	3099	2985	38.72	94.67	0.35	0.51
4	A	3053	2941	37.41	121.36	0.15	0.26
5	A	2998	2888	59.07	125.38	0.21	0.35
6	A	1521	1465	2.62	4.20	0.75	0.86
7	A	1514	1458	2.47	11.11	0.75	0.86
8	A	1444	1391	42.63	5.62	0.57	0.73
9	A	1422	1370	18.48	4.73	0.72	0.84
10	A	1395	1344	1.12	8.14	0.73	0.85
11	A	1270	1224	8.79	10.13	0.71	0.83
12	A	1229	1183	20.79	5.90	0.75	0.86
13	A	1133	1091	0.76	1.83	0.45	0.62
14	A	1087	1047	98.98	3.78	0.74	0.85
15	A	1039	1001	57.84	2.17	0.69	0.82
16	A	895	862	17.22	5.86	0.36	0.53
17	A	863	831	40.69	4.52	0.42	0.59
18	A	510	491	11.30	1.21	0.74	0.85
19	A	441	425	143.05	3.04	0.75	0.86
20	A	312	301	12.73	0.37	0.64	0.78
21	A	155	149	12.22	0.04	0.33	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.687	0.587	0.282
C2	-0.717	0.574	-0.281
O3	1.435	-0.525	-0.189
F4	-1.341	-0.610	0.160
H5	1.218	1.483	-0.049
H6	0.639	0.597	1.380
H7	-1.319	1.416	0.072
H8	-0.705	0.541	-1.373
H9	0.927	-1.316	0.040

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5125	1.4201	2.3575	1.0928	1.0994	2.1807	2.1627	1.9324
C2	1.5125		2.4180	1.4089	2.1499	2.1439	1.0939	1.0925	2.5245
O3	1.4201	2.4180		2.7991	2.0242	2.0872	3.3794	2.6677	0.9677
F4	2.3575	1.4089	2.7991		3.3118	2.6197	2.0280	2.0193	2.3775
H5	1.0928	2.1499	2.0242	3.3118		1.7782	2.5402	2.5172	2.8149
H6	1.0994	2.1439	2.0872	2.6197	1.7782		2.4923	3.0637	2.3535
H7	2.1807	1.0939	3.3794	2.0280	2.5402	2.4923		1.7978	3.5362
H8	2.1627	1.0925	2.6677	2.0193	2.5172	3.0637	1.7978		2.8464
H9	1.9324	2.5245	0.9677	2.3775	2.8149	2.3535	3.5362	2.8464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.557	C1	C2	H7	112.592
C1	C2	H8	111.219	C1	O3	H9	106.511
C2	C1	O3	111.044	C2	C1	H5	110.179
C2	C1	H6	109.313	O3	C1	H5	106.595
O3	C1	H6	111.229

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

using model chemistry: TPSSh/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	-0.209
2	C	-0.109
3	O	-0.556
4	F	-0.294
5	H	0.204
6	H	0.192
7	H	0.189
8	H	0.198
9	H	0.385

	x	y	z	Total
	-0.636	1.363	0.264	1.527
CHELPG
AIM
ESP

	x	y	z
x	4.191	-0.103	0.031
y	-0.103	4.332	0.039
z	0.031	0.039	3.831

<r²>	80.275
(<r²>)^1/2	8.960

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

using model chemistry: TPSSh/6-311G*

States and conformations

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