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	hartrees
Energy at 0K	-214.982427
Energy at 298.15K
HF Energy	-214.982427
Nuclear repulsion energy	79.620529

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	3889	3889	52.90	68.12	0.21	0.35
2	A	3139	3139	28.40	62.91	0.48	0.65
3	A	3050	3050	56.81	108.16	0.11	0.19
4	A	1534	1534	1.39	4.05	0.75	0.86
5	A	1446	1446	24.83	1.60	0.75	0.86
6	A	1397	1397	17.46	2.61	0.60	0.75
7	A	1273	1273	7.18	3.34	0.60	0.75
8	A	1168	1168	145.51	4.16	0.14	0.24
9	A	1074	1074	129.66	1.29	0.21	0.35
10	A	1027	1027	129.07	3.41	0.51	0.67
11	A	548	548	28.25	1.13	0.50	0.66
12	A	381	381	116.04	1.67	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.507	0.047
F2	1.124	-0.310	-0.025
O3	-1.134	-0.215	-0.119
H4	0.067	1.008	1.015
H5	0.076	1.218	-0.773
H6	-1.285	-0.761	0.654

	C1	F2	O3	H4	H5	H6
C1		1.3786	1.3675	1.0915	1.0866	1.9151
F2	1.3786		2.2620	1.9838	1.9983	2.5432
O3	1.3675	2.2620		2.0553	1.9859	0.9579
H4	1.0915	1.9838	2.0553		1.7997	2.2558
H5	1.0866	1.9983	1.9859	1.7997		2.7931
H6	1.9151	2.5432	0.9579	2.2558	2.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.625	F2	C1	O3	110.918
F2	C1	H4	106.271	F2	C1	H5	107.726
O3	C1	H4	112.918	O3	C1	H5	107.491
H4	C1	H5	111.433

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B1B95/6-311+G(3df,2p)

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	0.491
2	F	-0.416
3	O	-0.568
4	H	0.131
5	H	0.133
6	H	0.229

	x	y	z	Total
	-0.787	0.837	1.458	1.856
CHELPG
AIM
ESP

	x	y	z
x	3.318	0.122	-0.034
y	0.122	3.054	-0.048
z	-0.034	-0.048	2.870

<r²>	42.186
(<r²>)^1/2	6.495

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)