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	hartrees
Energy at 0K	-836.911185
Energy at 298.15K
HF Energy	-836.911185
Nuclear repulsion energy	148.101446

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	3154	3044	5.27	53.40	0.75	0.86
2	A	3135	3025	5.10	81.62	0.75	0.86
3	A	3046	2939	14.27	134.48	0.03	0.06
4	A	2615	2523	7.05	137.69	0.29	0.45
5	A	1477	1425	7.71	10.98	0.73	0.85
6	A	1456	1405	6.42	15.59	0.75	0.86
7	A	1342	1295	6.42	3.23	0.45	0.62
8	A	971	937	7.92	3.83	0.47	0.64
9	A	966	933	3.50	3.60	0.71	0.83
10	A	880	849	6.43	19.27	0.59	0.74
11	A	686	662	1.61	11.13	0.27	0.42
12	A	503	485	0.65	12.68	0.20	0.33
13	A	326	315	14.70	3.75	0.75	0.86
14	A	237	229	0.27	5.03	0.54	0.70
15	A	165	159	0.42	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	0.683	-0.005
S2	-0.476	-0.705	0.015
S3	1.362	0.245	-0.088
H4	1.576	0.449	1.231
H5	-1.522	1.299	-0.894
H6	-2.656	0.221	-0.038
H7	-1.577	1.288	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8268	3.0591	3.4769	1.0905	1.0942	1.0910
S2	1.8268		2.0712	2.6500	2.4358	2.3690	2.4415
S3	3.0591	2.0712		1.3524	3.1740	4.0184	3.2702
H4	3.4769	2.6500	1.3524		3.8518	4.4247	3.2797
H5	1.0905	2.4358	3.1740	3.8518		1.7837	1.7922
H6	1.0942	2.3690	4.0184	4.4247	1.7837		1.7832
H7	1.0910	2.4415	3.2702	3.2797	1.7922	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.221	S2	C1	H5	110.677
S2	C1	H6	105.641	S2	C1	H7	111.077
S2	S3	H4	99.283	H5	C1	H6	109.464
H5	C1	H7	110.474	H6	C1	H7	109.382

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

using model chemistry: B3LYP/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	-0.372
2	S	-0.056
3	S	-0.197
4	H	0.167
5	H	0.157
6	H	0.152
7	H	0.148

	x	y	z	Total
	-1.099	1.260	0.839	1.871
CHELPG
AIM
ESP

	x	y	z
x	9.426	0.367	0.167
y	0.367	6.234	0.081
z	0.167	0.081	5.513

<r²>	103.203
(<r²>)^1/2	10.159

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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