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	hartrees
Energy at 0K	-837.007068
Energy at 298.15K
HF Energy	-837.007068
Nuclear repulsion energy	150.394643

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	3173	3173	5.56	57.51	0.75	0.86
2	A	3156	3156	5.32	87.55	0.75	0.85
3	A	3065	3065	16.64	185.06	0.02	0.04
4	A	2656	2656	5.96	162.88	0.25	0.41
5	A	1476	1476	8.59	6.87	0.74	0.85
6	A	1455	1455	9.06	9.84	0.75	0.86
7	A	1342	1342	1.99	0.83	0.68	0.81
8	A	973	973	5.41	2.75	0.35	0.51
9	A	968	968	3.77	2.23	0.53	0.69
10	A	892	892	4.95	13.87	0.58	0.73
11	A	718	718	2.09	10.70	0.28	0.44
12	A	530	530	0.59	9.75	0.19	0.32
13	A	350	350	13.04	5.79	0.75	0.86
14	A	240	240	0.19	4.50	0.59	0.74
15	A	166	166	0.46	0.05	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.635	0.672	-0.005
S2	-0.466	-0.697	0.015
S3	1.336	0.243	-0.088
H4	1.548	0.443	1.224
H5	-1.488	1.290	-0.885
H6	-2.625	0.220	-0.044
H7	-1.552	1.272	0.896

	C1	S2	S3	H4	H5	H6	H7
C1		1.8005	3.0033	3.4198	1.0851	1.0886	1.0855
S2	1.8005		2.0344	2.6100	2.4088	2.3465	2.4144
S3	3.0033	2.0344		1.3436	3.1160	3.9611	3.2193
H4	3.4198	2.6100	1.3436		3.7926	4.3668	3.2251
H5	1.0851	2.4088	3.1160	3.7926		1.7728	1.7820
H6	1.0886	2.3465	3.9611	4.3668	1.7728		1.7726
H7	1.0855	2.4144	3.2193	3.2251	1.7820	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.930	S2	C1	H5	110.730
S2	C1	H6	105.978	S2	C1	H7	111.131
S2	S3	H4	99.137	H5	C1	H6	109.285
H5	C1	H7	110.363	H6	C1	H7	109.237

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

using model chemistry: B1B95/Def2TZVPP

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	-0.292
2	S	-0.058
3	S	-0.150
4	H	0.119
5	H	0.134
6	H	0.123
7	H	0.124

	x	y	z	Total
	-1.031	1.189	0.777	1.756
CHELPG
AIM
ESP

	x	y	z
x	9.843	0.245	0.162
y	0.245	6.632	0.097
z	0.162	0.097	5.847

<r²>	100.546
(<r²>)^1/2	10.027

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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