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	hartrees
Energy at 0K	-836.994800
Energy at 298.15K
HF Energy	-836.994800
Nuclear repulsion energy	149.172436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3136	7.93
2	A	3118	3118	7.35
3	A	3034	3034	18.53
4	A	2620	2620	8.68
5	A	1488	1488	7.59
6	A	1467	1467	7.47
7	A	1343	1343	4.54
8	A	971	971	5.49
9	A	966	966	3.16
10	A	883	883	5.28
11	A	686	686	1.74
12	A	511	511	0.72
13	A	350	350	12.99
14	A	234	234	0.19
15	A	161	161	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.658	0.675	-0.005
S2	-0.467	-0.700	0.015
S3	1.349	0.246	-0.088
H4	1.566	0.445	1.228
H5	-1.511	1.294	-0.888
H6	-2.644	0.209	-0.045
H7	-1.575	1.274	0.901

	C1	S2	S3	H4	H5	H6	H7
C1		1.8194	3.0380	3.4587	1.0884	1.0922	1.0889
S2	1.8194		2.0498	2.6292	2.4257	2.3603	2.4312
S3	3.0380	2.0498		1.3485	3.1492	3.9934	3.2535
H4	3.4587	2.6292	1.3485		3.8295	4.4046	3.2651
H5	1.0884	2.4257	3.1492	3.8295		1.7814	1.7903
H6	1.0922	2.3603	3.9934	4.4046	1.7814		1.7812
H7	1.0889	2.4312	3.2535	3.2651	1.7903	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.313	S2	C1	H5	110.531
S2	C1	H6	105.590	S2	C1	H7	110.919
S2	S3	H4	99.292	H5	C1	H6	109.556
H5	C1	H7	110.619	H6	C1	H7	109.496

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: TPSSh/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	-0.192
2	S	-0.071
3	S	-0.103
4	H	0.080
5	H	0.105
6	H	0.086
7	H	0.094

	x	y	z	Total
	-1.055	1.206	0.787	1.784
CHELPG
AIM
ESP

	x	y	z
x	10.032	0.250	0.173
y	0.250	6.685	0.090
z	0.173	0.090	5.794

<r²>	102.061
(<r²>)^1/2	10.103

All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

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

States and conformations

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)