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	hartrees
Energy at 0K	-836.948016
Energy at 298.15K
HF Energy	-836.948016
Nuclear repulsion energy	147.352236

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	3146	3146	8.28	59.80	0.75	0.86
2	A	3126	3126	8.16	88.21	0.74	0.85
3	A	3031	3031	21.12	211.54	0.03	0.06
4	A	2609	2609	7.10	173.29	0.22	0.36
5	A	1459	1459	7.51	4.85	0.71	0.83
6	A	1440	1440	7.13	6.01	0.75	0.86
7	A	1315	1315	5.03	0.56	0.40	0.57
8	A	956	956	5.43	1.88	0.09	0.16
9	A	951	951	1.51	0.27	0.39	0.56
10	A	862	862	3.81	11.49	0.41	0.58
11	A	681	681	1.62	14.34	0.22	0.37
12	A	498	498	0.78	13.33	0.13	0.23
13	A	333	333	12.42	0.97	0.74	0.85
14	A	230	230	0.27	5.50	0.50	0.66
15	A	163	163	0.34	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.660	0.696	-0.004
S2	-0.485	-0.712	0.014
S3	1.367	0.246	-0.088
H4	1.575	0.423	1.246
H5	-1.503	1.312	-0.896
H6	-2.660	0.242	-0.039
H7	-1.560	1.297	0.907

	C1	S2	S3	H4	H5	H6	H7
C1		1.8336	3.0611	3.4784	1.0956	1.0992	1.0960
S2	1.8336		2.0878	2.6556	2.4414	2.3751	2.4470
S3	3.0611	2.0878		1.3624	3.1665	4.0272	3.2653
H4	3.4784	2.6556	1.3624		3.8540	4.4293	3.2716
H5	1.0956	2.4414	3.1665	3.8540		1.7941	1.8046
H6	1.0992	2.3751	4.0272	4.4293	1.7941		1.7942
H7	1.0960	2.4470	3.2653	3.2716	1.8046	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.445	S2	C1	H5	110.367
S2	C1	H6	105.407	S2	C1	H7	110.764
S2	S3	H4	98.466	H5	C1	H6	109.656
H5	C1	H7	110.861	H6	C1	H7	109.642

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

using model chemistry: TPSSh/daug-cc-pVDZ

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	0.497
2	S	0.049
3	S	-0.264
4	H	0.213
5	H	-0.206
6	H	-0.159
7	H	-0.130

	x	y	z	Total
	-1.087	1.207	0.768	1.797
CHELPG
AIM
ESP

	x	y	z
x	11.125	0.156	0.175
y	0.156	8.144	0.059
z	0.175	0.059	7.148

<r²>	104.046
(<r²>)^1/2	10.200

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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