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	hartrees
Energy at 0K	-213.774027
Energy at 298.15K
HF Energy	-213.774027
Nuclear repulsion energy	77.356002

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	3478	3355	2.49	94.87	0.32	0.48
2	A	3120	3011	49.79	80.50	0.39	0.57
3	A	3010	2904	88.88	88.41	0.21	0.35
4	A	1587	1531	2.16	15.06	0.72	0.84
5	A	1479	1427	33.91	10.32	0.74	0.85
6	A	1410	1360	15.43	10.63	0.75	0.86
7	A	1267	1223	7.23	12.56	0.72	0.84
8	A	1083	1045	19.68	5.89	0.38	0.55
9	A	1062	1025	185.34	2.48	0.63	0.78
10	A	1007	971	91.86	3.06	0.25	0.40
11	A	526	507	74.25	2.75	0.68	0.81
12	A	382	369	111.92	8.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.517	0.051
F2	1.165	-0.313	-0.031
O3	-1.180	-0.213	-0.114
H4	0.073	1.041	1.016
H5	0.035	1.236	-0.768
H6	-1.272	-0.859	0.637

	C1	F2	O3	H4	H5	H6
C1		1.4158	1.4152	1.0985	1.0907	1.9773
F2	1.4158		2.3487	2.0299	2.0548	2.5852
O3	1.4152	2.3487		2.1016	2.0008	0.9955
H4	1.0985	2.0299	2.1016		1.7952	2.3583
H5	1.0907	2.0548	2.0008	1.7952		2.8416
H6	1.9773	2.5852	0.9955	2.3583	2.8416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	108.967	F2	C1	O3	112.124
F2	C1	H4	107.004	F2	C1	H5	109.447
O3	C1	H4	112.856	O3	C1	H5	105.231
H4	C1	H5	110.176

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B3LYPultrafine/3-21G

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	0.139
2	F	-0.307
3	O	-0.557
4	H	0.169
5	H	0.206
6	H	0.349

	x	y	z	Total
	-0.544	0.592	1.568	1.762
CHELPG
AIM
ESP

	x	y	z
x	2.161	0.264	-0.052
y	0.264	2.103	-0.272
z	-0.052	-0.272	1.962

<r²>	43.892
(<r²>)^1/2	6.625

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)