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	hartrees
Energy at 0K	-836.990387
Energy at 298.15K
HF Energy	-836.990387
Nuclear repulsion energy	148.572695

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	3138	3039	7.86	57.17	0.75	0.86
2	A	3121	3022	7.22	88.88	0.75	0.86
3	A	3035	2939	18.41	185.01	0.03	0.05
4	A	2620	2537	8.35	169.23	0.25	0.40
5	A	1488	1441	7.59	7.42	0.74	0.85
6	A	1468	1421	7.42	8.85	0.75	0.86
7	A	1343	1300	4.91	0.92	0.52	0.69
8	A	971	940	5.46	2.45	0.36	0.53
9	A	967	936	3.08	1.97	0.60	0.75
10	A	875	848	4.54	16.11	0.56	0.72
11	A	684	662	1.68	12.90	0.25	0.40
12	A	507	491	0.77	10.47	0.20	0.34
13	A	341	330	13.34	6.30	0.75	0.86
14	A	232	224	0.22	5.31	0.57	0.73
15	A	160	155	0.42	0.02	0.66	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-1.658	0.683	-0.005
S2	-0.474	-0.704	0.015
S3	1.355	0.246	-0.088
H4	1.567	0.438	1.233
H5	-1.507	1.299	-0.889
H6	-2.648	0.223	-0.043
H7	-1.569	1.281	0.901

	C1	S2	S3	H4	H5	H6	H7
C1		1.8243	3.0460	3.4631	1.0882	1.0920	1.0887
S2	1.8243		2.0633	2.6367	2.4286	2.3643	2.4343
S3	3.0460	2.0633		1.3511	3.1532	4.0032	3.2554
H4	3.4631	2.6367	1.3511		3.8331	4.4089	3.2641
H5	1.0882	2.4286	3.1532	3.8331		1.7819	1.7906
H6	1.0920	2.3643	4.0032	4.4089	1.7819		1.7817
H7	1.0887	2.4343	3.2554	3.2641	1.7906	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.992	S2	C1	H5	110.427
S2	C1	H6	105.573	S2	C1	H7	110.827
S2	S3	H4	98.971	H5	C1	H6	109.634
H5	C1	H7	110.675	H6	C1	H7	109.576

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.197
2	S	-0.069
3	S	-0.115
4	H	0.092
5	H	0.106
6	H	0.087
7	H	0.095

	x	y	z	Total
	-1.059	1.215	0.799	1.799
CHELPG
AIM
ESP

	x	y	z
x	10.045	0.248	0.173
y	0.248	6.703	0.089
z	0.173	0.089	5.806

<r²>	102.655
(<r²>)^1/2	10.132

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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