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	hartrees
Energy at 0K	-254.289870
Energy at 298.15K
HF Energy	-254.289870
Nuclear repulsion energy	131.577808

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	3872	3872	43.25	53.70	0.19	0.32
2	A	3132	3132	32.81	49.79	0.74	0.85
3	A	3113	3113	27.19	90.85	0.31	0.47
4	A	3071	3071	24.68	121.29	0.11	0.20
5	A	3028	3028	41.27	134.39	0.15	0.26
6	A	1497	1497	3.36	2.93	0.73	0.85
7	A	1491	1491	4.43	7.87	0.73	0.85
8	A	1433	1433	26.80	3.12	0.33	0.50
9	A	1403	1403	20.88	2.30	0.75	0.86
10	A	1383	1383	1.95	5.36	0.74	0.85
11	A	1274	1274	9.09	6.22	0.69	0.81
12	A	1228	1228	11.98	4.01	0.74	0.85
13	A	1143	1143	48.83	3.13	0.39	0.56
14	A	1114	1114	58.45	1.85	0.66	0.80
15	A	1070	1070	79.46	2.31	0.61	0.75
16	A	906	906	13.84	5.10	0.30	0.46
17	A	871	871	30.60	3.53	0.42	0.59
18	A	516	516	10.55	0.83	0.73	0.85
19	A	385	385	101.61	1.29	0.72	0.83
20	A	311	311	27.45	0.36	0.60	0.75
21	A	145	145	11.67	0.05	0.60	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.572	0.280
C2	-0.713	0.555	-0.279
O3	1.446	-0.509	-0.186
F4	-1.352	-0.599	0.157
H5	1.182	1.484	-0.042
H6	0.630	0.585	1.373
H7	-1.293	1.411	0.063
H8	-0.698	0.526	-1.368
H9	0.980	-1.315	0.039

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5012	1.4049	2.3485	1.0890	1.0943	2.1549	2.1486	1.9263
C2	1.5012		2.4091	1.3893	2.1237	2.1301	1.0896	1.0889	2.5428
O3	1.4049	2.4091		2.8210	2.0149	2.0719	3.3547	2.6582	0.9581
F4	2.3485	1.3893	2.8210		3.2859	2.6094	2.0131	2.0047	2.4429
H5	1.0890	2.1237	2.0149	3.2859		1.7647	2.4784	2.4921	2.8069
H6	1.0943	2.1301	2.0719	2.6094	1.7647		2.4699	3.0467	2.3475
H7	2.1549	1.0896	3.3547	2.0131	2.4784	2.4699		1.7848	3.5500
H8	2.1486	1.0889	2.6582	2.0047	2.4921	3.0467	1.7848		2.8611
H9	1.9263	2.5428	0.9581	2.4429	2.8069	2.3475	3.5500	2.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.620	C1	C2	H7	111.572
C1	C2	H8	111.107	C1	O3	H9	107.706
C2	C1	O3	111.942	C2	C1	H5	109.112
C2	C1	H6	109.305	O3	C1	H5	107.107
O3	C1	H6	111.388

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

using model chemistry: B1B95/Def2TZVPP

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	0.022
2	C	0.036
3	O	-0.350
4	F	-0.249
5	H	0.079
6	H	0.086
7	H	0.077
8	H	0.096
9	H	0.202

	x	y	z	Total
	-0.479	1.306	0.232	1.411
CHELPG
AIM
ESP

	x	y	z
x	4.696	-0.100	0.037
y	-0.100	4.740	0.035
z	0.037	0.035	4.294

<r²>	80.062
(<r²>)^1/2	8.948

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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