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	hartrees
Energy at 0K	-836.505675
Energy at 298.15K
HF Energy	-836.381579
Nuclear repulsion energy	148.048933

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	3203	3040	6.62	58.01	0.75	0.86
2	A	3187	3025	5.92	86.15	0.75	0.85
3	A	3096	2939	16.59	127.35	0.02	0.04
4	A	2678	2542	23.11	161.14	0.33	0.49
5	A	1529	1451	9.92	14.87	0.73	0.85
6	A	1509	1432	8.77	21.17	0.75	0.86
7	A	1409	1338	4.53	5.71	0.42	0.59
8	A	1015	964	9.49	6.28	0.61	0.76
9	A	1011	960	5.95	6.39	0.72	0.84
10	A	913	867	10.27	30.27	0.65	0.79
11	A	714	677	1.26	12.54	0.34	0.51
12	A	509	484	0.71	17.94	0.27	0.43
13	A	323	307	20.89	9.16	0.75	0.86
14	A	241	229	0.20	5.08	0.59	0.74
15	A	176	167	0.63	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.653	0.690	-0.006
S2	-0.482	-0.709	0.016
S3	1.361	0.244	-0.088
H4	1.579	0.453	1.227
H5	-1.499	1.310	-0.889
H6	-2.651	0.248	-0.044
H7	-1.563	1.295	0.897

	C1	S2	S3	H4	H5	H6	H7
C1		1.8244	3.0472	3.4665	1.0900	1.0930	1.0906
S2	1.8244		2.0773	2.6585	2.4354	2.3715	2.4421
S3	3.0472	2.0773		1.3499	3.1557	4.0121	3.2597
H4	3.4665	2.6585	1.3499		3.8323	4.4215	3.2693
H5	1.0900	2.4354	3.1557	3.8323		1.7805	1.7875
H6	1.0930	2.3715	4.0121	4.4215	1.7805		1.7795
H7	1.0906	2.4421	3.2597	3.2693	1.7875	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.511	S2	C1	H5	110.832
S2	C1	H6	106.022	S2	C1	H7	111.306
S2	S3	H4	99.549	H5	C1	H6	109.292
H5	C1	H7	110.113	H6	C1	H7	109.167

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

using model chemistry: B2PLYP/6-31G*

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	-0.596
2	S	0.031
3	S	-0.132
4	H	0.114
5	H	0.201
6	H	0.193
7	H	0.189

	x	y	z	Total
	-1.083	1.380	1.006	2.023
CHELPG
AIM
ESP

	x	y	z
x	8.656	0.502	0.203
y	0.502	5.482	0.115
z	0.203	0.115	4.847

<r²>	103.474
(<r²>)^1/2	10.172

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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