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	hartrees
Energy at 0K	-836.628398
Energy at 298.15K
HF Energy	-836.628398
Nuclear repulsion energy	148.392307

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	3170	3044	5.96	61.05	0.75	0.86
2	A	3155	3029	5.10	94.85	0.74	0.85
3	A	3061	2939	17.07	179.07	0.02	0.04
4	A	2639	2534	8.67	173.87	0.28	0.44
5	A	1474	1415	12.43	9.92	0.75	0.86
6	A	1453	1395	10.59	15.88	0.75	0.86
7	A	1354	1300	1.47	3.69	0.36	0.53
8	A	981	942	8.15	6.03	0.55	0.71
9	A	975	937	4.94	5.21	0.69	0.82
10	A	880	845	5.74	24.18	0.62	0.76
11	A	711	682	2.11	11.94	0.35	0.52
12	A	513	493	0.83	14.20	0.27	0.42
13	A	321	309	19.38	10.10	0.75	0.86
14	A	240	230	0.26	4.22	0.60	0.75
15	A	177	170	0.83	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.689	-0.005
S2	-0.482	-0.707	0.015
S3	1.358	0.243	-0.088
H4	1.564	0.441	1.236
H5	-1.496	1.306	-0.890
H6	-2.644	0.246	-0.041
H7	-1.554	1.292	0.897

	C1	S2	S3	H4	H5	H6	H7
C1		1.8180	3.0385	3.4513	1.0888	1.0921	1.0893
S2	1.8180		2.0731	2.6448	2.4281	2.3629	2.4338
S3	3.0385	2.0731		1.3547	3.1486	4.0019	3.2483
H4	3.4513	2.6448	1.3547		3.8249	4.4018	3.2502
H5	1.0888	2.4281	3.1486	3.8249		1.7786	1.7881
H6	1.0921	2.3629	4.0019	4.4018	1.7786		1.7783
H7	1.0893	2.4338	3.2483	3.2502	1.7881	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.486	S2	C1	H5	110.787
S2	C1	H6	105.867	S2	C1	H7	111.197
S2	S3	H4	98.828	H5	C1	H6	109.280
H5	C1	H7	110.364	H6	C1	H7	109.226

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

using model chemistry: HSEh1PBE/TZVP

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	-0.382
2	S	-0.054
3	S	-0.130
4	H	0.113
5	H	0.162
6	H	0.142
7	H	0.149

	x	y	z	Total
	-1.049	1.340	0.974	1.961
CHELPG
AIM
ESP

	x	y	z
x	9.304	0.302	0.171
y	0.302	6.021	0.118
z	0.171	0.118	5.269

<r²>	102.898
(<r²>)^1/2	10.144

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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