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	hartrees
Energy at 0K	-214.944869
Energy at 298.15K
HF Energy	-214.944869
Nuclear repulsion energy	78.374426

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	3724	3671	29.91	83.65	0.26	0.42
2	A	3067	3023	40.48	75.15	0.46	0.63
3	A	2965	2922	74.63	115.29	0.14	0.25
4	A	1494	1473	4.01	6.88	0.74	0.85
5	A	1423	1403	33.88	7.29	0.75	0.86
6	A	1370	1350	11.63	5.42	0.75	0.86
7	A	1233	1215	5.90	7.76	0.70	0.83
8	A	1095	1079	88.04	4.50	0.24	0.38
9	A	1043	1028	123.97	0.84	0.69	0.82
10	A	929	916	201.27	3.52	0.51	0.68
11	A	531	523	39.92	2.16	0.57	0.72
12	A	409	403	116.82	3.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.513	0.048
F2	1.150	-0.309	-0.027
O3	-1.155	-0.220	-0.119
H4	0.065	1.015	1.026
H5	0.060	1.225	-0.781
H6	-1.285	-0.781	0.659

	C1	F2	O3	H4	H5	H6
C1		1.4090	1.3847	1.1001	1.0939	1.9285
F2	1.4090		2.3082	2.0090	2.0273	2.5729
O3	1.3847	2.3082		2.0787	2.0007	0.9681
H4	1.1001	2.0090	2.0787		1.8184	2.2756
H5	1.0939	2.0273	2.0007	1.8184		2.8119
H6	1.9285	2.5729	0.9681	2.2756	2.8119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.810	F2	C1	O3	111.425
F2	C1	H4	105.733	F2	C1	H5	107.528
O3	C1	H4	113.057	O3	C1	H5	107.063
H4	C1	H5	111.960

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B97D3/TZVP

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	0.096
2	F	-0.236
3	O	-0.336
4	H	0.090
5	H	0.113
6	H	0.273

	x	y	z	Total
	-0.852	0.789	1.534	1.924
CHELPG
AIM
ESP

	x	y	z
x	2.996	0.179	-0.046
y	0.179	2.781	-0.111
z	-0.046	-0.111	2.637

<r²>	43.284
(<r²>)^1/2	6.579

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)