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	hartrees
Energy at 0K	-214.950676
Energy at 298.15K
HF Energy	-214.950676
Nuclear repulsion energy	79.042223

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	3861	3861	50.52	71.99	0.19	0.31
2	A	3159	3159	27.71	61.78	0.50	0.67
3	A	3064	3064	56.30	118.78	0.09	0.16
4	A	1508	1508	2.08	3.69	0.74	0.85
5	A	1427	1427	33.15	1.86	0.69	0.82
6	A	1391	1391	11.20	2.28	0.46	0.63
7	A	1257	1257	5.92	3.37	0.56	0.72
8	A	1164	1164	151.11	4.25	0.13	0.22
9	A	1066	1066	93.62	1.29	0.16	0.27
10	A	1006	1006	151.29	3.84	0.43	0.60
11	A	540	540	27.79	1.10	0.48	0.65
12	A	385	385	111.54	1.66	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.511	0.047
F2	1.134	-0.310	-0.025
O3	-1.141	-0.218	-0.119
H4	0.067	1.014	1.023
H5	0.073	1.224	-0.782
H6	-1.287	-0.764	0.659

	C1	F2	O3	H4	H5	H6
C1		1.3931	1.3741	1.0995	1.0948	1.9203
F2	1.3931		2.2795	1.9979	2.0131	2.5572
O3	1.3741	2.2795		2.0700	1.9981	0.9623
H4	1.0995	1.9979	2.0700		1.8167	2.2649
H5	1.0948	2.0131	1.9981	1.8167		2.8070
H6	1.9203	2.5572	0.9623	2.2649	2.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.288	F2	C1	O3	110.922
F2	C1	H4	105.953	F2	C1	H5	107.420
O3	C1	H4	113.146	O3	C1	H5	107.519
H4	C1	H5	111.769

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: mPW1PW91/daug-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	1.604
2	F	-0.689
3	O	-0.764
4	H	-0.242
5	H	-0.225
6	H	0.317

	x	y	z	Total
	-0.825	0.849	1.444	1.868
CHELPG
AIM
ESP

	x	y	z
x	3.477	0.118	-0.035
y	0.118	3.224	-0.051
z	-0.035	-0.051	3.038

<r²>	42.689
(<r²>)^1/2	6.534

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)