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	hartrees
Energy at 0K	-832.892743
Energy at 298.15K
HF Energy	-832.892743
Nuclear repulsion energy	145.893252

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	3081	3061	8.31	54.31	0.75	0.86
2	A	3059	3039	7.24	82.02	0.75	0.86
3	A	2981	2962	14.57	139.15	0.04	0.08
4	A	2490	2474	29.59	161.03	0.30	0.46
5	A	1506	1497	11.20	18.50	0.72	0.84
6	A	1491	1481	11.04	26.34	0.75	0.86
7	A	1363	1354	1.89	8.77	0.39	0.56
8	A	981	974	13.13	6.92	0.62	0.76
9	A	974	968	6.42	7.92	0.75	0.86
10	A	868	863	9.09	40.35	0.63	0.77
11	A	621	617	1.64	12.34	0.28	0.44
12	A	444	441	0.83	11.41	0.30	0.46
13	A	328	326	17.53	13.96	0.75	0.86
14	A	228	227	0.19	6.73	0.59	0.74
15	A	155	154	0.64	0.05	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.690	0.699	-0.006
S2	-0.482	-0.720	0.016
S3	1.380	0.250	-0.089
H4	1.597	0.472	1.244
H5	-1.526	1.325	-0.894
H6	-2.691	0.239	-0.056
H7	-1.605	1.298	0.911

	C1	S2	S3	H4	H5	H6	H7
C1		1.8637	3.1035	3.5244	1.0985	1.1028	1.0991
S2	1.8637		2.1021	2.6928	2.4696	2.4094	2.4766
S3	3.1035	2.1021		1.3689	3.2004	4.0710	3.3176
H4	3.5244	2.6928	1.3689		3.8793	4.4873	3.3237
H5	1.0985	2.4696	3.2004	3.8793		1.7997	1.8069
H6	1.1028	2.4094	4.0710	4.4873	1.7997		1.7994
H7	1.0991	2.4766	3.3176	3.3237	1.8069	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.828	S2	C1	H5	110.281
S2	C1	H6	105.750	S2	C1	H7	110.768
S2	S3	H4	99.588	H5	C1	H6	109.688
H5	C1	H7	110.623	H6	C1	H7	109.615

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

using model chemistry: BLYP/3-21G*

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	-0.684
2	S	0.052
3	S	-0.148
4	H	0.130
5	H	0.223
6	H	0.214
7	H	0.212

	x	y	z	Total
	-1.085	1.310	0.949	1.948
CHELPG
AIM
ESP

	x	y	z
x	8.819	0.550	0.250
y	0.550	5.259	0.153
z	0.250	0.153	4.646

<r²>	105.969
(<r²>)^1/2	10.294

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

using model chemistry: BLYP/3-21G*

States and conformations

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