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	hartrees
Energy at 0K	-836.908049
Energy at 298.15K
HF Energy	-836.908049
Nuclear repulsion energy	149.496078

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	3187	3043	3.57	53.08	0.75	0.86
2	A	3169	3025	3.54	81.73	0.74	0.85
3	A	3070	2931	13.21	133.14	0.03	0.05
4	A	2667	2546	5.15	136.66	0.29	0.45
5	A	1478	1411	8.52	10.41	0.74	0.85
6	A	1457	1391	7.88	14.84	0.75	0.86
7	A	1345	1284	3.42	2.98	0.49	0.65
8	A	977	933	8.45	3.64	0.43	0.60
9	A	971	927	4.01	3.24	0.70	0.82
10	A	892	852	6.64	18.74	0.60	0.75
11	A	718	685	1.99	9.87	0.27	0.42
12	A	531	507	0.59	11.61	0.19	0.32
13	A	337	321	15.88	3.44	0.75	0.86
14	A	242	231	0.26	4.68	0.55	0.71
15	A	167	160	0.48	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.675	-0.005
S2	-0.469	-0.699	0.015
S3	1.346	0.244	-0.088
H4	1.561	0.445	1.227
H5	-1.503	1.293	-0.891
H6	-2.638	0.216	-0.041
H7	-1.563	1.279	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8101	3.0254	3.4447	1.0895	1.0930	1.0899
S2	1.8101		2.0478	2.6268	2.4202	2.3547	2.4266
S3	3.0254	2.0478		1.3480	3.1405	3.9847	3.2418
H4	3.4447	2.6268	1.3480		3.8203	4.3929	3.2504
H5	1.0895	2.4202	3.1405	3.8203		1.7808	1.7904
H6	1.0930	2.3547	3.9847	4.3929	1.7808		1.7804
H7	1.0899	2.4266	3.2418	3.2504	1.7904	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.122	S2	C1	H5	110.691
S2	C1	H6	105.738	S2	C1	H7	111.155
S2	S3	H4	99.270	H5	C1	H6	109.359
H5	C1	H7	110.476	H6	C1	H7	109.295

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.463
2	S	-0.048
3	S	-0.212
4	H	0.186
5	H	0.183
6	H	0.179
7	H	0.174

	x	y	z	Total
	-1.112	1.289	0.867	1.911
CHELPG
AIM
ESP

	x	y	z
x	9.253	0.354	0.165
y	0.354	6.187	0.079
z	0.165	0.079	5.498

<r²>	101.462
(<r²>)^1/2	10.073

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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