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	hartrees
Energy at 0K	-836.613669
Energy at 298.15K
HF Energy	-836.613669
Nuclear repulsion energy	150.098288

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	3162	3162	4.87	57.01	0.75	0.86
2	A	3146	3146	4.75	86.25	0.75	0.85
3	A	3054	3054	15.48	185.12	0.02	0.04
4	A	2650	2650	5.45	163.52	0.25	0.40
5	A	1470	1470	9.18	6.76	0.74	0.85
6	A	1449	1449	9.67	9.64	0.75	0.86
7	A	1339	1339	1.54	0.85	0.66	0.79
8	A	974	974	5.97	2.76	0.31	0.48
9	A	968	968	3.67	2.07	0.56	0.72
10	A	893	893	4.74	14.16	0.57	0.73
11	A	720	720	2.27	10.12	0.28	0.44
12	A	532	532	0.58	9.38	0.19	0.32
13	A	343	343	13.74	5.73	0.75	0.86
14	A	244	244	0.20	4.57	0.58	0.74
15	A	168	168	0.49	0.04	0.72	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.641	0.671	-0.005
S2	-0.466	-0.696	0.015
S3	1.340	0.243	-0.088
H4	1.554	0.446	1.227
H5	-1.498	1.290	-0.889
H6	-2.632	0.213	-0.043
H7	-1.559	1.274	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8026	3.0122	3.4317	1.0885	1.0921	1.0890
S2	1.8026		2.0375	2.6175	2.4142	2.3495	2.4194
S3	3.0122	2.0375		1.3478	3.1290	3.9716	3.2305
H4	3.4317	2.6175	1.3478		3.8085	4.3802	3.2378
H5	1.0885	2.4142	3.1290	3.8085		1.7782	1.7877
H6	1.0921	2.3495	3.9716	4.3802	1.7782		1.7780
H7	1.0890	2.4194	3.2305	3.2378	1.7877	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.161	S2	C1	H5	110.806
S2	C1	H6	105.893	S2	C1	H7	111.178
S2	S3	H4	99.253	H5	C1	H6	109.261
H5	C1	H7	110.369	H6	C1	H7	109.211

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

using model chemistry: PBE1PBE/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	-0.253
2	S	-0.064
3	S	-0.143
4	H	0.111
5	H	0.123
6	H	0.114
7	H	0.112

	x	y	z	Total
	-1.045	1.215	0.799	1.791
CHELPG
AIM
ESP

	x	y	z
x	9.889	0.248	0.162
y	0.248	6.659	0.098
z	0.162	0.098	5.876

<r²>	100.981
(<r²>)^1/2	10.049

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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