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	hartrees
Energy at 0K	-438.721858
Energy at 298.15K	-438.725716
HF Energy	-438.721858
Nuclear repulsion energy	55.771842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3147	6.60
2	A'	3048	3048	25.65
3	A'	2654	2654	9.27
4	A'	1458	1458	7.13
5	A'	1332	1332	9.31
6	A'	1084	1084	12.46
7	A'	791	791	0.38
8	A'	697	697	2.38
9	A"	3143	3143	10.10
10	A"	1447	1447	4.42
11	A"	957	957	5.56
12	A"	247	247	15.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.164	0.000
S2	-0.048	-0.672	0.000
H3	1.299	-0.835	0.000
H4	-1.105	1.467	0.000
H5	0.434	1.565	0.902
H6	0.434	1.565	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8352	2.4103	1.0995	1.0991	1.0991
S2	1.8352		1.3573	2.3851	2.4594	2.4594
H3	2.4103	1.3573		3.3283	2.7057	2.7057
H4	1.0995	2.3851	3.3283		1.7872	1.7872
H5	1.0991	2.4594	2.7057	1.7872		1.8047
H6	1.0991	2.4594	2.7057	1.7872	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.908	S2	C1	H4	105.989
S2	C1	H5	111.410	S2	C1	H6	111.410
H4	C1	H5	108.752	H4	C1	H6	108.752
H5	C1	H6	110.367

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/cc-pCVDZ

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	-0.138
2	S	-0.118
3	H	0.069
4	H	0.065
5	H	0.061
6	H	0.061

	x	y	z	Total
	0.777	1.290	0.000	1.506
CHELPG
AIM
ESP

	x	y	z
x	4.062	-0.280	0.000
y	-0.280	5.127	0.000
z	0.000	0.000	2.944

<r²>	40.839
(<r²>)^1/2	6.391

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)