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	hartrees
Energy at 0K	-215.004519
Energy at 298.15K
HF Energy	-215.004519
Nuclear repulsion energy	78.522312

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	3800	3687	45.99	76.88	0.19	0.32
2	A	3141	3048	25.75	63.59	0.50	0.67
3	A	3047	2956	53.29	116.64	0.09	0.17
4	A	1497	1452	2.12	3.77	0.75	0.85
5	A	1416	1374	30.12	1.93	0.70	0.82
6	A	1381	1340	12.34	2.27	0.50	0.67
7	A	1242	1206	7.39	3.26	0.57	0.73
8	A	1132	1099	138.14	4.88	0.12	0.22
9	A	1055	1024	76.03	0.88	0.23	0.37
10	A	961	932	181.94	4.64	0.46	0.63
11	A	527	512	28.44	1.18	0.50	0.67
12	A	386	375	110.69	2.08	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.516	0.047
F2	1.144	-0.311	-0.025
O3	-1.148	-0.222	-0.120
H4	0.065	1.017	1.025
H5	0.070	1.225	-0.786
H6	-1.300	-0.766	0.663

	C1	F2	O3	H4	H5	H6
C1		1.4077	1.3812	1.1005	1.0958	1.9326
F2	1.4077		2.2959	2.0085	2.0237	2.5802
O3	1.3812	2.2959		2.0777	2.0046	0.9663
H4	1.1005	2.0085	2.0777		1.8233	2.2746
H5	1.0958	2.0237	2.0046	1.8233		2.8182
H6	1.9326	2.5802	0.9663	2.2746	2.8182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.557	F2	C1	O3	110.818
F2	C1	H4	105.759	F2	C1	H5	107.215
O3	C1	H4	113.205	O3	C1	H5	107.489
H4	C1	H5	112.227

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B3LYP/aug-cc-pVDZ

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	1.352
2	F	-0.418
3	O	-0.332
4	H	-0.325
5	H	-0.370
6	H	0.092

	x	y	z	Total
	-0.885	0.910	1.458	1.933
CHELPG
AIM
ESP

	x	y	z
x	3.536	0.110	-0.040
y	0.110	3.244	-0.056
z	-0.040	-0.056	3.043

<r²>	43.264
(<r²>)^1/2	6.578

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)