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	hartrees
Energy at 0K	-215.059986
Energy at 298.15K
HF Energy	-215.059986
Nuclear repulsion energy	78.853639

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	3795	3656	41.60	77.41	0.27	0.42
2	A	3128	3013	33.35	69.41	0.46	0.63
3	A	3031	2921	64.43	109.61	0.13	0.24
4	A	1530	1474	3.46	6.47	0.74	0.85
5	A	1458	1404	33.98	6.47	0.75	0.86
6	A	1392	1341	15.56	5.54	0.75	0.86
7	A	1263	1217	7.25	6.92	0.71	0.83
8	A	1129	1088	116.59	3.93	0.24	0.38
9	A	1069	1030	114.45	1.04	0.58	0.73
10	A	979	944	185.32	3.72	0.52	0.69
11	A	543	524	40.50	1.98	0.58	0.73
12	A	403	388	127.53	3.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.513	0.048
F2	1.139	-0.310	-0.027
O3	-1.147	-0.216	-0.118
H4	0.069	1.010	1.021
H5	0.068	1.225	-0.774
H6	-1.280	-0.789	0.647

	C1	F2	O3	H4	H5	H6
C1		1.3976	1.3789	1.0943	1.0887	1.9292
F2	1.3976		2.2894	1.9967	2.0153	2.5564
O3	1.3789	2.2894		2.0684	1.9952	0.9650
H4	1.0943	1.9967	2.0684		1.8080	2.2790
H5	1.0887	2.0153	1.9952	1.8080		2.8088
H6	1.9292	2.5564	0.9650	2.2790	2.8088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.527	F2	C1	O3	111.089
F2	C1	H4	105.860	F2	C1	H5	107.651
O3	C1	H4	113.007	O3	C1	H5	107.329
H4	C1	H5	111.823

All results from a given calculation for CH₂FOH (fluoromethanol)

using model chemistry: B3LYPultrafine/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	0.120
2	F	-0.252
3	O	-0.358
4	H	0.096
5	H	0.116
6	H	0.278

	x	y	z	Total
	-0.811	0.836	1.566	1.951
CHELPG
AIM
ESP

	x	y	z
x	2.867	0.170	-0.046
y	0.170	2.704	-0.113
z	-0.046	-0.113	2.564

<r²>	42.928
(<r²>)^1/2	6.552

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CH₂FOH (fluoromethanol)