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	hartrees
Energy at 0K	-214.891808
Energy at 298.15K
HF Energy	-214.891808
Nuclear repulsion energy	78.043081

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	3716	3716	32.63	82.13	0.19	0.32
2	A	3082	3082	33.12	68.79	0.50	0.67
3	A	2983	2983	62.77	122.66	0.10	0.18
4	A	1465	1465	2.65	3.99	0.74	0.85
5	A	1388	1388	31.74	2.54	0.65	0.79
6	A	1355	1355	5.97	2.09	0.45	0.62
7	A	1215	1215	6.26	3.50	0.56	0.72
8	A	1095	1095	117.83	5.56	0.11	0.21
9	A	1031	1031	80.57	0.62	0.32	0.48
10	A	913	913	197.50	4.43	0.45	0.62
11	A	513	513	27.30	1.24	0.50	0.66
12	A	393	393	101.66	2.28	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.517	0.047
F2	1.155	-0.310	-0.025
O3	-1.156	-0.225	-0.121
H4	0.062	1.021	1.029
H5	0.064	1.226	-0.793
H6	-1.305	-0.757	0.676

	C1	F2	O3	H4	H5	H6
C1		1.4192	1.3877	1.1051	1.1000	1.9326
F2	1.4192		2.3144	2.0193	2.0349	2.5970
O3	1.3877	2.3144		2.0877	2.0107	0.9701
H4	1.1051	2.0193	2.0877		1.8328	2.2704
H5	1.1000	2.0349	2.0107	1.8328		2.8217
H6	1.9326	2.5970	0.9701	2.2704	2.8217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.819	F2	C1	O3	111.080
F2	C1	H4	105.571	F2	C1	H5	107.070
O3	C1	H4	113.272	O3	C1	H5	107.286
H4	C1	H5	112.436

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B97D3/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	1.239
2	F	-0.418
3	O	-0.357
4	H	-0.269
5	H	-0.312
6	H	0.116

	x	y	z	Total
	-0.921	0.879	1.423	1.909
CHELPG
AIM
ESP

	x	y	z
x	3.715	0.114	-0.040
y	0.114	3.363	-0.051
z	-0.040	-0.051	3.151

<r²>	43.647
(<r²>)^1/2	6.607

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)