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	hartrees
Energy at 0K	-254.251360
Energy at 298.15K
HF Energy	-254.251360
Nuclear repulsion energy	131.075434

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	3847	3705	37.74	50.85	0.25	0.40
2	A	3113	2998	39.84	55.72	0.74	0.85
3	A	3091	2977	31.60	91.05	0.32	0.48
4	A	3050	2937	28.18	115.23	0.14	0.24
5	A	2997	2887	48.90	128.57	0.19	0.32
6	A	1491	1436	1.89	1.89	0.75	0.86
7	A	1488	1433	6.58	12.10	0.75	0.85
8	A	1437	1384	37.67	4.53	0.50	0.67
9	A	1409	1357	17.73	5.36	0.73	0.84
10	A	1386	1335	0.44	5.77	0.74	0.85
11	A	1270	1223	9.39	8.79	0.71	0.83
12	A	1230	1184	15.48	5.71	0.75	0.86
13	A	1136	1094	23.32	2.46	0.50	0.66
14	A	1107	1066	78.53	2.44	0.75	0.85
15	A	1058	1019	65.41	2.14	0.68	0.81
16	A	902	869	15.82	5.02	0.36	0.53
17	A	869	837	35.33	4.06	0.43	0.60
18	A	519	500	9.30	1.15	0.74	0.85
19	A	433	417	129.57	2.44	0.74	0.85
20	A	321	309	13.45	0.35	0.60	0.75
21	A	155	149	11.50	0.04	0.36	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.685	0.575	0.281
C2	-0.714	0.562	-0.281
O3	1.446	-0.517	-0.186
F4	-1.354	-0.601	0.159
H5	1.198	1.486	-0.042
H6	0.633	0.591	1.380
H7	-1.299	1.422	0.062
H8	-0.695	0.531	-1.374
H9	0.949	-1.310	0.035

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5078	1.4107	2.3576	1.0941	1.1003	2.1684	2.1554	1.9198
C2	1.5078		2.4166	1.3990	2.1368	2.1381	1.0946	1.0937	2.5244
O3	1.4107	2.4166		2.8227	2.0235	2.0838	3.3699	2.6634	0.9618
F4	2.3576	1.3990	2.8227		3.3032	2.6190	2.0261	2.0163	2.4132
H5	1.0941	2.1368	2.0235	3.3032		1.7730	2.5001	2.5039	2.8084
H6	1.1003	2.1381	2.0838	2.6190	1.7730		2.4816	3.0577	2.3503
H7	2.1684	1.0946	3.3699	2.0261	2.5001	2.4816		1.7943	3.5382
H8	2.1554	1.0937	2.6634	2.0163	2.5039	3.0577	1.7943		2.8422
H9	1.9198	2.5244	0.9618	2.4132	2.8084	2.3503	3.5382	2.8422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.345	C1	C2	H7	111.881
C1	C2	H8	110.889	C1	O3	H9	106.488
C2	C1	O3	111.747	C2	C1	H5	109.390
C2	C1	H6	109.129	O3	C1	H5	107.095
O3	C1	H6	111.568

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

using model chemistry: B3PW91/6-311G**

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	-0.066
2	C	0.046
3	O	-0.395
4	F	-0.291
5	H	0.119
6	H	0.115
7	H	0.108
8	H	0.117
9	H	0.245

	x	y	z	Total
	-0.541	1.326	0.228	1.450
CHELPG
AIM
ESP

	x	y	z
x	4.209	-0.092	0.045
y	-0.092	4.328	0.036
z	0.045	0.036	3.876

<r²>	80.315
(<r²>)^1/2	8.962

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

using model chemistry: B3PW91/6-311G**

States and conformations

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