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	hartrees
Energy at 0K	-836.891251
Energy at 298.15K
HF Energy	-836.891251
Nuclear repulsion energy	148.650805

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	3198	3043	4.86	59.49	0.75	0.86
2	A	3183	3028	4.43	89.78	0.74	0.85
3	A	3083	2933	14.59	141.06	0.02	0.04
4	A	2675	2545	15.09	164.73	0.31	0.47
5	A	1493	1421	11.19	14.28	0.74	0.85
6	A	1474	1402	10.34	20.47	0.75	0.86
7	A	1374	1307	2.04	6.13	0.40	0.57
8	A	996	948	11.23	5.90	0.55	0.71
9	A	991	943	5.80	5.85	0.73	0.84
10	A	900	856	10.30	32.03	0.64	0.78
11	A	718	683	1.88	10.96	0.34	0.50
12	A	519	494	0.77	15.94	0.27	0.43
13	A	330	314	21.78	8.86	0.75	0.86
14	A	241	229	0.27	5.17	0.59	0.74
15	A	174	165	0.75	0.03	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.650	0.683	-0.005
S2	-0.478	-0.703	0.015
S3	1.356	0.243	-0.088
H4	1.573	0.449	1.228
H5	-1.503	1.304	-0.889
H6	-2.645	0.232	-0.045
H7	-1.568	1.287	0.899

	C1	S2	S3	H4	H5	H6	H7
C1		1.8158	3.0390	3.4591	1.0898	1.0927	1.0903
S2	1.8158		2.0659	2.6463	2.4286	2.3607	2.4354
S3	3.0390	2.0659		1.3493	3.1527	4.0004	3.2579
H4	3.4591	2.6463	1.3493		3.8307	4.4109	3.2681
H5	1.0898	2.4286	3.1527	3.8307		1.7789	1.7890
H6	1.0927	2.3607	4.0004	4.4109	1.7789		1.7783
H7	1.0903	2.4354	3.2579	3.2681	1.7890	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.865	S2	C1	H5	110.920
S2	C1	H6	105.813	S2	C1	H7	111.404
S2	S3	H4	99.440	H5	C1	H6	109.187
H5	C1	H7	110.287	H6	C1	H7	109.100

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

using model chemistry: mPW1PW91/6-31G**

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	-0.552
2	S	0.029
3	S	-0.110
4	H	0.095
5	H	0.185
6	H	0.178
7	H	0.174

	x	y	z	Total
	-1.119	1.412	1.022	2.071
CHELPG
AIM
ESP

	x	y	z
x	8.721	0.467	0.209
y	0.467	5.538	0.115
z	0.209	0.115	4.922

<r²>	102.639
(<r²>)^1/2	10.131

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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