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	hartrees
Energy at 0K	-47.616719
Energy at 298.15K
HF Energy	-47.616719
Nuclear repulsion energy	46.374563

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	3787	3657	26.35	76.83	0.29	0.44
2	A	3152	3044	53.20	65.13	0.49	0.66
3	A	3048	2943	90.39	98.34	0.14	0.25
4	A	1521	1468	4.38	7.76	0.72	0.83
5	A	1452	1403	51.34	5.61	0.75	0.86
6	A	1388	1341	18.87	6.78	0.75	0.86
7	A	1249	1206	7.07	6.59	0.71	0.83
8	A	1130	1091	151.78	5.20	0.32	0.48
9	A	1069	1032	101.03	2.28	0.38	0.55
10	A	999	965	150.05	4.62	0.48	0.64
11	A	532	514	42.62	2.48	0.60	0.75
12	A	392	379	128.79	4.97	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.518	0.049
F2	1.146	-0.313	-0.029
O3	-1.159	-0.217	-0.118
H4	0.072	1.018	1.035
H5	0.067	1.237	-0.782
H6	-1.264	-0.807	0.651

	C1	F2	O3	H4	H5	H6
C1		1.4053	1.3948	1.1069	1.1006	1.9373
F2	1.4053		2.3085	2.0143	2.0331	2.5520
O3	1.3948	2.3085		2.0906	2.0141	0.9752
H4	1.1069	2.0143	2.0906		1.8301	2.2948
H5	1.1006	2.0331	2.0141	1.8301		2.8290
H6	1.9373	2.5520	0.9752	2.2948	2.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.349	F2	C1	O3	111.058
F2	C1	H4	105.992	F2	C1	H5	107.833
O3	C1	H4	112.862	O3	C1	H5	107.039
H4	C1	H5	111.999

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B3LYP/CEP-31G*

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	-0.196
2	F	-0.206
3	O	-0.375
4	H	0.182
5	H	0.209
6	H	0.385

	x	y	z	Total
	-0.747	0.833	1.602	1.954
CHELPG
AIM
ESP

	x	y	z
x	2.532	0.192	-0.032
y	0.192	2.393	-0.169
z	-0.032	-0.169	2.235

<r²>	37.019
(<r²>)^1/2	6.084

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)