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	hartrees
Energy at 0K	-832.578789
Energy at 298.15K
HF Energy	-832.465961
Nuclear repulsion energy	148.427673

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	3183	3183	5.70	52.00	0.75	0.86
2	A	3165	3165	4.72	77.01	0.75	0.86
3	A	3084	3084	13.21	116.81	0.03	0.06
4	A	2674	2674	16.02	144.01	0.31	0.48
5	A	1565	1565	11.38	17.90	0.73	0.84
6	A	1549	1549	12.37	25.40	0.75	0.86
7	A	1436	1436	0.84	6.30	0.42	0.59
8	A	1034	1034	13.13	6.41	0.62	0.76
9	A	1029	1029	5.60	7.04	0.75	0.86
10	A	928	928	9.07	32.38	0.67	0.80
11	A	685	685	1.14	13.94	0.32	0.49
12	A	500	500	0.67	15.39	0.28	0.43
13	A	335	335	20.44	12.76	0.75	0.86
14	A	246	246	0.11	5.56	0.62	0.76
15	A	169	169	0.66	0.05	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.653	0.690	-0.006
S2	-0.473	-0.713	0.016
S3	1.351	0.247	-0.088
H4	1.560	0.470	1.225
H5	-1.488	1.311	-0.887
H6	-2.653	0.250	-0.052
H7	-1.562	1.289	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8335	3.0375	3.4478	1.0899	1.0935	1.0904
S2	1.8335		2.0638	2.6441	2.4376	2.3845	2.4446
S3	3.0375	2.0638		1.3476	3.1351	4.0043	3.2478
H4	3.4478	2.6441	1.3476		3.8020	4.4078	3.2441
H5	1.0899	2.4376	3.1351	3.8020		1.7832	1.7886
H6	1.0935	2.3845	4.0043	4.4078	1.7832		1.7823
H7	1.0904	2.4446	3.2478	3.2441	1.7886	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.249	S2	C1	H5	110.390
S2	C1	H6	106.344	S2	C1	H7	110.887
S2	S3	H4	99.482	H5	C1	H6	109.508
H5	C1	H7	110.236	H6	C1	H7	109.391

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

using model chemistry: B2PLYP/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	-0.716
2	S	0.053
3	S	-0.152
4	H	0.139
5	H	0.232
6	H	0.225
7	H	0.220

	x	y	z	Total
	-1.079	1.370	1.000	2.011
CHELPG
AIM
ESP

	x	y	z
x	8.243	0.526	0.234
y	0.526	5.082	0.150
z	0.234	0.150	4.522

<r²>	103.031
(<r²>)^1/2	10.150

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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