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	hartrees
Energy at 0K	-254.277387
Energy at 298.15K
HF Energy	-254.277387
Nuclear repulsion energy	131.276162

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	3859	3693	42.23	55.43	0.22	0.36
2	A	3139	3004	32.79	51.59	0.74	0.85
3	A	3120	2985	26.37	91.55	0.32	0.49
4	A	3077	2944	24.13	122.15	0.12	0.22
5	A	3031	2901	41.88	135.27	0.16	0.28
6	A	1497	1433	3.67	3.82	0.74	0.85
7	A	1492	1427	5.76	9.24	0.73	0.84
8	A	1441	1379	27.60	4.30	0.51	0.67
9	A	1411	1350	19.80	3.52	0.75	0.86
10	A	1388	1328	1.89	9.02	0.75	0.86
11	A	1280	1225	6.99	8.59	0.71	0.83
12	A	1229	1176	14.12	4.90	0.75	0.86
13	A	1142	1093	35.26	3.04	0.39	0.56
14	A	1114	1066	70.43	2.28	0.75	0.86
15	A	1066	1020	78.70	2.52	0.64	0.78
16	A	905	866	15.19	5.09	0.38	0.55
17	A	872	834	37.42	4.24	0.44	0.61
18	A	517	495	11.61	0.98	0.74	0.85
19	A	406	389	126.10	1.53	0.68	0.81
20	A	316	302	23.59	0.34	0.56	0.72
21	A	145	139	11.96	0.05	0.65	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	0.570	0.282
C2	-0.713	0.555	-0.280
O3	1.455	-0.506	-0.187
F4	-1.362	-0.598	0.156
H5	1.179	1.485	-0.035
H6	0.626	0.579	1.376
H7	-1.290	1.415	0.061
H8	-0.696	0.524	-1.369
H9	0.996	-1.317	0.046

	C1	C2	O3	F4	H5	H6	H7	H8	H9
C1		1.5024	1.4068	2.3554	1.0896	1.0953	2.1548	2.1496	1.9277
C2	1.5024		2.4157	1.3926	2.1230	2.1305	1.0904	1.0896	2.5554
O3	1.4068	2.4157		2.8390	2.0160	2.0753	3.3596	2.6616	0.9604
F4	2.3554	1.3926	2.8390		3.2911	2.6126	2.0161	2.0074	2.4671
H5	1.0896	2.1230	2.0160	3.2911		1.7659	2.4722	2.4935	2.8091
H6	1.0953	2.1305	2.0753	2.6126	1.7659		2.4700	3.0476	2.3450
H7	2.1548	1.0904	3.3596	2.0161	2.4722	2.4700		1.7869	3.5619
H8	2.1496	1.0896	2.6616	2.0074	2.4935	3.0476	1.7869		2.8728
H9	1.9277	2.5554	0.9604	2.4671	2.8091	2.3450	3.5619	2.8728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.837	C1	C2	H7	111.429
C1	C2	H8	111.057	C1	O3	H9	107.543
C2	C1	O3	112.226	C2	C1	H5	108.932
C2	C1	H6	109.195	O3	C1	H5	107.028
O3	C1	H6	111.472

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

using model chemistry: B1B95/TZVP

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	-0.083
2	C	-0.021
3	O	-0.378
4	F	-0.257
5	H	0.117
6	H	0.117
7	H	0.107
8	H	0.121
9	H	0.278

	x	y	z	Total
	-0.516	1.421	0.273	1.537
CHELPG
AIM
ESP

	x	y	z
x	4.425	-0.091	0.022
y	-0.091	4.538	0.032
z	0.022	0.032	4.120

<r²>	80.609
(<r²>)^1/2	8.978

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

using model chemistry: B1B95/TZVP

States and conformations

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