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	hartrees
Energy at 0K	-215.002938
Energy at 298.15K
HF Energy	-215.002938
Nuclear repulsion energy	78.397213

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	3759	3636	36.49	78.29	0.19	0.32
2	A	3145	3042	29.20	65.30	0.51	0.67
3	A	3046	2947	56.91	118.83	0.10	0.17
4	A	1508	1459	2.34	3.96	0.74	0.85
5	A	1417	1371	31.14	2.09	0.69	0.82
6	A	1381	1336	8.94	2.22	0.49	0.66
7	A	1239	1198	6.75	3.36	0.57	0.72
8	A	1124	1087	129.69	5.41	0.12	0.21
9	A	1048	1014	82.48	0.82	0.24	0.39
10	A	957	926	181.33	4.51	0.45	0.62
11	A	521	504	29.86	1.15	0.50	0.67
12	A	390	377	105.00	2.21	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.518	0.047
F2	1.146	-0.311	-0.025
O3	-1.150	-0.223	-0.121
H4	0.065	1.017	1.026
H5	0.067	1.223	-0.789
H6	-1.295	-0.764	0.670

	C1	F2	O3	H4	H5	H6
C1		1.4108	1.3844	1.0998	1.0949	1.9312
F2	1.4108		2.2995	2.0098	2.0250	2.5787
O3	1.3844	2.2995		2.0803	2.0042	0.9692
H4	1.0998	2.0098	2.0803		1.8261	2.2692
H5	1.0949	2.0250	2.0042	1.8261		2.8163
H6	1.9312	2.5787	0.9692	2.2692	2.8163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.995	F2	C1	O3	110.696
F2	C1	H4	105.693	F2	C1	H5	107.165
O3	C1	H4	113.234	O3	C1	H5	107.296
H4	C1	H5	112.625

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: TPSSh/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	1.147
2	F	-0.427
3	O	-0.393
4	H	-0.208
5	H	-0.251
6	H	0.133

	x	y	z	Total
	-0.876	0.903	1.440	1.912
CHELPG
AIM
ESP

	x	y	z
x	3.579	0.112	-0.040
y	0.112	3.266	-0.056
z	-0.040	-0.056	3.062

<r²>	43.265
(<r²>)^1/2	6.578

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)