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	hartrees
Energy at 0K	-836.687624
Energy at 298.15K
HF Energy	-836.478729
Nuclear repulsion energy	148.820988

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	3164	3034	4.41	54.49	0.75	0.86
2	A	3147	3018	4.74	77.08	0.75	0.86
3	A	3065	2940	16.41	196.74	0.03	0.06
4	A	2660	2551	3.39	161.06	0.21	0.35
5	A	1495	1434	8.24	4.02	0.71	0.83
6	A	1475	1414	8.52	5.17	0.75	0.86
7	A	1356	1300	2.89	0.78	0.13	0.23
8	A	985	944	4.84	1.34	0.08	0.14
9	A	981	941	2.54	0.46	0.12	0.22
10	A	888	852	4.69	9.50	0.40	0.57
11	A	702	674	1.33	14.43	0.23	0.38
12	A	511	490	0.64	13.46	0.13	0.22
13	A	323	309	12.10	0.76	0.75	0.85
14	A	240	230	0.15	5.19	0.50	0.67
15	A	170	163	0.32	0.01	0.70	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.645	0.688	-0.005
S2	-0.479	-0.706	0.014
S3	1.353	0.244	-0.087
H4	1.558	0.434	1.228
H5	-1.490	1.300	-0.887
H6	-2.639	0.245	-0.038
H7	-1.545	1.286	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8180	3.0318	3.4415	1.0849	1.0885	1.0852
S2	1.8180		2.0656	2.6309	2.4202	2.3605	2.4253
S3	3.0318	2.0656		1.3450	3.1358	3.9917	3.2322
H4	3.4415	2.6309	1.3450		3.8094	4.3875	3.2346
H5	1.0849	2.4202	3.1358	3.8094		1.7760	1.7834
H6	1.0885	2.3605	3.9917	4.3875	1.7760		1.7756
H7	1.0852	2.4253	3.2322	3.2346	1.7834	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.456	S2	C1	H5	110.408
S2	C1	H6	105.870	S2	C1	H7	110.772
S2	S3	H4	98.754	H5	C1	H6	109.605
H5	C1	H7	110.532	H6	C1	H7	109.544

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	-0.703
2	S	-0.030
3	S	-0.200
4	H	0.137
5	H	0.280
6	H	0.251
7	H	0.265

	x	y	z	Total
	-1.048	1.180	0.751	1.748
CHELPG
AIM
ESP

	x	y	z
x	10.864	0.184	0.150
y	0.184	8.027	0.048
z	0.150	0.048	7.005

<r²>	102.621
(<r²>)^1/2	10.130

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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