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	hartrees
Energy at 0K	-254.266094
Energy at 298.15K
HF Energy	-254.266094
Nuclear repulsion energy	127.828171

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	3684	3542	14.01	66.01	0.27	0.42
2	A	3174	3052	36.89	44.94	0.75	0.86
3	A	3144	3022	33.74	82.21	0.33	0.50
4	A	3095	2976	31.27	119.83	0.11	0.21
5	A	3051	2933	49.70	111.32	0.13	0.23
6	A	1501	1443	2.92	4.68	0.72	0.83
7	A	1497	1439	10.24	10.03	0.75	0.86
8	A	1425	1370	15.90	3.79	0.74	0.85
9	A	1410	1356	4.48	2.97	0.75	0.85
10	A	1364	1311	9.77	16.02	0.75	0.86
11	A	1234	1187	21.11	8.51	0.68	0.81
12	A	1206	1159	11.75	9.20	0.75	0.86
13	A	1118	1075	2.19	3.32	0.27	0.43
14	A	1078	1036	69.66	6.17	0.61	0.76
15	A	1002	963	59.83	2.38	0.57	0.73
16	A	887	852	20.09	9.54	0.37	0.54
17	A	839	806	41.82	8.13	0.23	0.37
18	A	498	479	7.98	2.20	0.75	0.86
19	A	415	399	195.51	5.22	0.73	0.85
20	A	314	302	14.27	0.49	0.45	0.62
21	A	135	130	16.28	0.09	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.583	0.310
C2	-0.710	0.585	-0.308
O3	1.495	-0.514	-0.192
F4	-1.408	-0.615	0.164
H5	1.214	1.497	0.027
H6	0.598	0.546	1.407
H7	-1.309	1.446	0.011
H8	-0.669	0.510	-1.399
H9	1.054	-1.368	0.002

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5213	1.4561	2.4123	1.0953	1.1008	2.1889	2.1791	2.0106
C2	1.5213		2.4664	1.4661	2.1547	2.1566	1.0960	1.0949	2.6497
O3	1.4561	2.4664		2.9270	2.0423	2.1187	3.4271	2.6812	0.9810
F4	2.4123	1.4661	2.9270		3.3693	2.6302	2.0687	2.0624	2.5799
H5	1.0953	2.1547	2.0423	3.3693		1.7857	2.5230	2.5597	2.8698
H6	1.1008	2.1566	2.1187	2.6302	1.7857		2.5285	3.0791	2.4186
H7	2.1889	1.0960	3.4271	2.0687	2.5230	2.5285		1.8092	3.6744
H8	2.1791	1.0949	2.6812	2.0624	2.5597	3.0791	1.8092		2.9082
H9	2.0106	2.6497	0.9810	2.5799	2.8698	2.4186	3.6744	2.9082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.690	C1	C2	H7	112.489
C1	C2	H8	111.767	C1	O3	H9	109.642
C2	C1	O3	111.848	C2	C1	H5	109.801
C2	C1	H6	109.628	O3	C1	H5	105.481
O3	C1	H6	111.157

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

using model chemistry: B3LYP/SDD

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	-0.239
2	C	-0.142
3	O	-0.477
4	F	-0.294
5	H	0.200
6	H	0.199
7	H	0.186
8	H	0.210
9	H	0.357

	x	y	z	Total
	-0.576	1.843	0.244	1.947
CHELPG
AIM
ESP

	x	y	z
x	3.769	0.004	-0.093
y	0.004	4.036	0.004
z	-0.093	0.004	3.254

<r²>	84.104
(<r²>)^1/2	9.171

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

using model chemistry: B3LYP/SDD

States and conformations

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