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	hartrees
Energy at 0K	-438.722478
Energy at 298.15K
HF Energy	-438.722478
Nuclear repulsion energy	55.948483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	6.89
2	A'	3046	3046	26.22
3	A'	2671	2671	8.30
4	A'	1458	1458	7.35
5	A'	1334	1334	8.67
6	A'	1090	1090	13.08
7	A'	795	795	0.27
8	A'	701	701	2.12
9	A"	3138	3138	10.49
10	A"	1447	1447	4.42
11	A"	959	959	5.74
12	A"	258	258	14.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.158	0.000
S2	-0.048	-0.669	0.000
H3	1.295	-0.833	0.000
H4	-1.105	1.462	0.000
H5	0.433	1.563	0.902
H6	0.433	1.563	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8266	2.4014	1.1000	1.0995	1.0995
S2	1.8266		1.3533	2.3787	2.4545	2.4545
H3	2.4014	1.3533		3.3209	2.7009	2.7009
H4	1.1000	2.3787	3.3209		1.7859	1.7859
H5	1.0995	2.4545	2.7009	1.7859		1.8038
H6	1.0995	2.4545	2.7009	1.7859	1.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.958	S2	C1	H4	106.064
S2	C1	H5	111.611	S2	C1	H6	111.611
H4	C1	H5	108.577	H4	C1	H6	108.577
H5	C1	H6	110.229

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/cc-pV(D+d)Z

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	-0.145
2	S	-0.103
3	H	0.062
4	H	0.065
5	H	0.060
6	H	0.060

	x	y	z	Total
	0.753	1.259	0.000	1.467
CHELPG
AIM
ESP

	x	y	z
x	4.047	-0.277	0.000
y	-0.277	5.101	0.000
z	0.000	0.000	2.949

<r²>	40.634
(<r²>)^1/2	6.375

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/cc-pV(D+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)