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	hartrees
Energy at 0K	-836.917583
Energy at 298.15K
HF Energy	-836.917583
Nuclear repulsion energy	146.722698

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	3101	3101	8.36	62.03	0.75	0.86
2	A	3083	3083	8.72	91.70	0.74	0.85
3	A	2984	2984	22.38	220.51	0.03	0.07
4	A	2550	2550	9.89	179.71	0.22	0.36
5	A	1413	1413	7.91	4.74	0.71	0.83
6	A	1394	1394	7.43	5.53	0.75	0.86
7	A	1279	1279	4.21	0.71	0.64	0.78
8	A	938	938	4.45	1.50	0.08	0.14
9	A	934	934	3.03	0.78	0.14	0.25
10	A	845	845	3.63	13.92	0.40	0.57
11	A	655	655	2.00	14.04	0.22	0.36
12	A	468	468	0.85	11.93	0.15	0.25
13	A	311	311	11.89	0.85	0.75	0.86
14	A	233	233	0.25	5.98	0.50	0.66
15	A	164	164	0.39	0.01	0.64	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.663	0.702	-0.005
S2	-0.490	-0.716	0.014
S3	1.373	0.246	-0.089
H4	1.575	0.437	1.250
H5	-1.507	1.316	-0.903
H6	-2.670	0.254	-0.033
H7	-1.554	1.309	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8400	3.0710	3.4822	1.0991	1.1029	1.0996
S2	1.8400		2.0989	2.6682	2.4508	2.3868	2.4548
S3	3.0710	2.0989		1.3676	3.1789	4.0437	3.2694
H4	3.4822	2.6682	1.3676		3.8609	4.4383	3.2663
H5	1.0991	2.4508	3.1789	3.8609		1.7994	1.8089
H6	1.1029	2.3868	4.0437	4.4383	1.7994		1.7995
H7	1.0996	2.4548	3.2694	3.2663	1.8089	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.260	S2	C1	H5	110.441
S2	C1	H6	105.649	S2	C1	H7	110.719
S2	S3	H4	98.447	H5	C1	H6	109.602
H5	C1	H7	110.719	H6	C1	H7	109.582

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.483
2	S	0.022
3	S	-0.133
4	H	0.131
5	H	-0.157
6	H	-0.179
7	H	-0.167

	x	y	z	Total
	-1.078	1.201	0.751	1.780
CHELPG
AIM
ESP

	x	y	z
x	11.298	0.141	0.168
y	0.141	8.212	0.064
z	0.168	0.064	7.136

<r²>	104.752
(<r²>)^1/2	10.235

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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