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	hartrees
Energy at 0K	-836.473820
Energy at 298.15K
HF Energy	-836.473820
Nuclear repulsion energy	148.175299

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	3096	3064	3.95	54.29	0.75	0.86
2	A	3078	3047	4.10	85.36	0.74	0.85
3	A	2982	2952	12.38	146.87	0.03	0.06
4	A	2543	2516	9.00	148.05	0.28	0.44
5	A	1424	1410	8.38	11.38	0.74	0.85
6	A	1403	1388	7.08	16.18	0.75	0.86
7	A	1285	1272	4.02	5.39	0.44	0.61
8	A	936	927	7.71	4.03	0.46	0.63
9	A	931	921	4.79	3.80	0.68	0.81
10	A	849	841	7.08	23.80	0.57	0.72
11	A	677	670	2.69	8.61	0.23	0.38
12	A	503	498	0.65	9.38	0.19	0.32
13	A	334	331	14.63	3.82	0.75	0.86
14	A	231	229	0.32	5.34	0.54	0.70
15	A	160	158	0.48	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	0.680	-0.005
S2	-0.472	-0.703	0.016
S3	1.358	0.245	-0.089
H4	1.577	0.455	1.241
H5	-1.519	1.305	-0.897
H6	-2.661	0.209	-0.047
H7	-1.586	1.285	0.908

	C1	S2	S3	H4	H5	H6	H7
C1		1.8264	3.0557	3.4809	1.0986	1.1023	1.0991
S2	1.8264		2.0647	2.6541	2.4416	2.3723	2.4478
S3	3.0557	2.0647		1.3640	3.1707	4.0200	3.2785
H4	3.4809	2.6541	1.3640		3.8570	4.4368	3.2877
H5	1.0986	2.4416	3.1707	3.8570		1.7963	1.8066
H6	1.1023	2.3723	4.0200	4.4368	1.7963		1.7961
H7	1.0991	2.4478	3.2785	3.2877	1.8066	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.328	S2	C1	H5	110.703
S2	C1	H6	105.514	S2	C1	H7	111.143
S2	S3	H4	99.408	H5	C1	H6	109.409
H5	C1	H7	110.582	H6	C1	H7	109.351

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.409
2	S	-0.054
3	S	-0.206
4	H	0.179
5	H	0.168
6	H	0.163
7	H	0.159

	x	y	z	Total
	-1.109	1.262	0.841	1.878
CHELPG
AIM
ESP

	x	y	z
x	9.621	0.359	0.179
y	0.359	6.323	0.086
z	0.179	0.086	5.611

<r²>	103.005
(<r²>)^1/2	10.149

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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