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	hartrees
Energy at 0K	-836.982616
Energy at 298.15K
HF Energy	-836.982616
Nuclear repulsion energy	149.195746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3137	3137	7.98	58.25	0.75	0.86
2	A	3119	3119	7.48	88.86	0.75	0.86
3	A	3034	3034	18.86	190.15	0.03	0.05
4	A	2621	2621	8.55	168.55	0.26	0.41
5	A	1487	1487	7.63	6.96	0.74	0.85
6	A	1467	1467	7.62	9.79	0.75	0.86
7	A	1344	1344	4.44	0.81	0.59	0.74
8	A	970	970	5.11	2.78	0.36	0.53
9	A	965	965	3.23	2.29	0.57	0.72
10	A	883	883	5.10	15.37	0.56	0.72
11	A	687	687	1.74	12.04	0.28	0.43
12	A	510	510	0.69	9.47	0.19	0.33
13	A	351	351	12.89	6.01	0.75	0.86
14	A	234	234	0.21	4.92	0.58	0.73
15	A	162	162	0.43	0.04	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.656	0.676	-0.005
S2	-0.468	-0.700	0.015
S3	1.349	0.245	-0.088
H4	1.565	0.444	1.228
H5	-1.510	1.294	-0.889
H6	-2.643	0.211	-0.044
H7	-1.572	1.275	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8182	3.0361	3.4564	1.0885	1.0923	1.0890
S2	1.8182		2.0502	2.6290	2.4251	2.3595	2.4304
S3	3.0361	2.0502		1.3484	3.1482	3.9923	3.2509
H4	3.4564	2.6290	1.3484		3.8285	4.4024	3.2619
H5	1.0885	2.4251	3.1482	3.8285		1.7812	1.7901
H6	1.0923	2.3595	3.9923	4.4024	1.7812		1.7810
H7	1.0890	2.4304	3.2509	3.2619	1.7901	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.253	S2	C1	H5	110.568
S2	C1	H6	105.605	S2	C1	H7	110.941
S2	S3	H4	99.264	H5	C1	H6	109.527
H5	C1	H7	110.597	H6	C1	H7	109.474

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.147
2	S	-0.076
3	S	-0.122
4	H	0.088
5	H	0.093
6	H	0.082
7	H	0.083

	x	y	z	Total
	-1.053	1.206	0.780	1.781
CHELPG
AIM
ESP

	x	y	z
x	10.062	0.241	0.166
y	0.241	6.714	0.097
z	0.166	0.097	5.890

<r²>	102.014
(<r²>)^1/2	10.100

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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