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	hartrees
Energy at 0K	-836.658323
Energy at 298.15K
HF Energy	-836.481658
Nuclear repulsion energy	149.223299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3163	6.15
2	A	3146	3146	5.74
3	A	3059	3059	17.71
4	A	2660	2660	5.33
5	A	1492	1492	7.96
6	A	1471	1471	8.21
7	A	1355	1355	3.37
8	A	982	982	5.22
9	A	978	978	3.46
10	A	894	894	4.82
11	A	702	702	1.55
12	A	514	514	0.63
13	A	332	332	13.19
14	A	242	242	0.14
15	A	171	171	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.681	-0.005
S2	-0.472	-0.703	0.015
S3	1.348	0.244	-0.087
H4	1.555	0.446	1.224
H5	-1.501	1.293	-0.891
H6	-2.639	0.231	-0.034
H7	-1.551	1.285	0.892

	C1	S2	S3	H4	H5	H6	H7
C1		1.8154	3.0284	3.4382	1.0857	1.0893	1.0862
S2	1.8154		2.0550	2.6256	2.4211	2.3600	2.4260
S3	3.0284	2.0550		1.3433	3.1410	3.9878	3.2328
H4	3.4382	2.6256	1.3433		3.8118	4.3840	3.2346
H5	1.0857	2.4211	3.1410	3.8118		1.7759	1.7833
H6	1.0893	2.3600	3.9878	4.3840	1.7759		1.7753
H7	1.0862	2.4260	3.2328	3.2346	1.7833	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.794	S2	C1	H5	110.603
S2	C1	H6	105.956	S2	C1	H7	110.947
S2	S3	H4	99.030	H5	C1	H6	109.468
H5	C1	H7	110.382	H6	C1	H7	109.378

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

using model chemistry: B2PLYP/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	-0.288
2	S	-0.052
3	S	-0.117
4	H	0.096
5	H	0.128
6	H	0.114
7	H	0.118

	x	y	z	Total
	-1.004	1.189	0.788	1.745
CHELPG
AIM
ESP

	x	y	z
x	9.863	0.261	0.159
y	0.261	6.640	0.087
z	0.159	0.087	5.742

<r²>	102.104
(<r²>)^1/2	10.105

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

using model chemistry: B2PLYP/cc-pV(T+d)Z

States and conformations

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