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	hartrees
Energy at 0K	-438.501504
Energy at 298.15K	-438.505442
HF Energy	-438.501504
Nuclear repulsion energy	56.060503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3072	5.43
2	A'	2986	2986	22.84
3	A'	2619	2619	2.08
4	A'	1433	1433	8.14
5	A'	1302	1302	4.21
6	A'	1058	1058	9.73
7	A'	776	776	0.24
8	A'	691	691	1.23
9	A"	3071	3071	5.07
10	A"	1420	1420	4.49
11	A"	939	939	4.89
12	A"	231	231	10.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.667	0.000
H3	1.294	-0.831	0.000
H4	-1.102	1.458	0.000
H5	0.431	1.557	0.900
H6	0.431	1.557	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8239	2.3983	1.0965	1.0954	1.0954
S2	1.8239		1.3523	2.3725	2.4468	2.4468
H3	2.3983	1.3523		3.3141	2.6938	2.6938
H4	1.0965	2.3725	3.3141		1.7808	1.7808
H5	1.0954	2.4468	2.6938	1.7808		1.8001
H6	1.0954	2.4468	2.6938	1.7808	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.948	S2	C1	H4	105.961
S2	C1	H5	111.435	S2	C1	H6	111.435
H4	C1	H5	108.667	H4	C1	H6	108.667
H5	C1	H6	110.503

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBEultrafine/aug-cc-pV(T+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	-0.520
2	S	-0.166
3	H	0.087
4	H	0.208
5	H	0.195
6	H	0.195

	x	y	z	Total
	0.657	1.384	0.000	1.531
CHELPG
AIM
ESP

	x	y	z
x	5.209	-0.168	0.000
y	-0.168	6.638	0.000
z	0.000	0.000	5.241

<r²>	40.799
(<r²>)^1/2	6.387

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBEultrafine/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)