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	hartrees
Energy at 0K	-836.991927
Energy at 298.15K
HF Energy	-836.991927
Nuclear repulsion energy	148.556270

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	3138	3029	6.22	58.65	0.75	0.86
2	A	3121	3012	6.25	83.73	0.75	0.86
3	A	3035	2930	17.71	206.08	0.03	0.06
4	A	2622	2530	6.21	170.90	0.22	0.36
5	A	1487	1435	7.88	4.39	0.71	0.83
6	A	1466	1415	7.82	5.55	0.75	0.86
7	A	1342	1295	3.99	0.56	0.29	0.45
8	A	971	937	4.65	1.40	0.09	0.16
9	A	967	933	2.44	0.50	0.16	0.27
10	A	874	844	4.83	11.53	0.40	0.58
11	A	684	660	1.50	14.04	0.23	0.37
12	A	506	488	0.70	11.45	0.12	0.22
13	A	339	327	12.12	0.93	0.75	0.85
14	A	231	223	0.21	5.54	0.50	0.67
15	A	161	155	0.35	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.658	0.683	-0.004
S2	-0.474	-0.704	0.014
S3	1.356	0.246	-0.088
H4	1.570	0.436	1.232
H5	-1.507	1.299	-0.888
H6	-2.648	0.222	-0.043
H7	-1.569	1.280	0.901

	C1	S2	S3	H4	H5	H6	H7
C1		1.8241	3.0467	3.4657	1.0882	1.0919	1.0886
S2	1.8241		2.0639	2.6379	2.4280	2.3637	2.4336
S3	3.0467	2.0639		1.3510	3.1535	4.0036	3.2558
H4	3.4657	2.6379	1.3510		3.8352	4.4112	3.2667
H5	1.0882	2.4280	3.1535	3.8352		1.7820	1.7909
H6	1.0919	2.3637	4.0036	4.4112	1.7820		1.7819
H7	1.0886	2.4336	3.2558	3.2667	1.7909	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.017	S2	C1	H5	110.400
S2	C1	H6	105.546	S2	C1	H7	110.796
S2	S3	H4	99.017	H5	C1	H6	109.647
H5	C1	H7	110.712	H6	C1	H7	109.609

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.297
2	S	-0.106
3	S	-0.176
4	H	0.106
5	H	0.184
6	H	0.129
7	H	0.159

	x	y	z	Total
	-1.084	1.188	0.755	1.777
CHELPG
AIM
ESP

	x	y	z
x	10.979	0.159	0.171
y	0.159	8.002	0.056
z	0.171	0.056	6.998

<r²>	102.810
(<r²>)^1/2	10.140

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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