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	hartrees
Energy at 0K	-835.266697
Energy at 298.15K
HF Energy	-835.266697
Nuclear repulsion energy	148.324444

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	3301	3006	8.85	54.05	0.75	0.86
2	A	3280	2987	8.80	75.63	0.75	0.86
3	A	3187	2902	25.95	168.95	0.02	0.05
4	A	2823	2571	2.08	144.32	0.23	0.37
5	A	1568	1428	7.85	3.82	0.71	0.83
6	A	1551	1412	8.64	5.00	0.75	0.86
7	A	1447	1318	7.67	1.30	0.12	0.22
8	A	1052	958	6.47	1.97	0.08	0.15
9	A	1042	949	0.91	0.16	0.73	0.84
10	A	957	871	4.06	5.22	0.46	0.63
11	A	752	685	1.86	20.41	0.29	0.45
12	A	545	497	0.78	27.10	0.18	0.30
13	A	322	294	16.57	0.93	0.73	0.85
14	A	259	236	0.18	4.52	0.52	0.68
15	A	188	171	0.39	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.693	-0.005
S2	-0.485	-0.708	0.014
S3	1.359	0.243	-0.087
H4	1.565	0.428	1.226
H5	-1.502	1.294	-0.897
H6	-2.644	0.253	-0.019
H7	-1.532	1.301	0.888

	C1	S2	S3	H4	H5	H6	H7
C1		1.8200	3.0410	3.4497	1.0861	1.0898	1.0865
S2	1.8200		2.0774	2.6383	2.4233	2.3640	2.4280
S3	3.0410	2.0774		1.3418	3.1543	4.0043	3.2293
H4	3.4497	2.6383	1.3418		3.8295	4.3928	3.2349
H5	1.0861	2.4233	3.1543	3.8295		1.7775	1.7860
H6	1.0898	2.3640	4.0043	4.3928	1.7775		1.7769
H7	1.0865	2.4280	3.2293	3.2349	1.7860	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.366	S2	C1	H5	110.438
S2	C1	H6	105.925	S2	C1	H7	110.764
S2	S3	H4	98.712	H5	C1	H6	109.550
H5	C1	H7	110.587	H6	C1	H7	109.464

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

using model chemistry: HF/aug-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	0.077
2	S	0.047
3	S	-0.163
4	H	0.176
5	H	-0.032
6	H	-0.058
7	H	-0.047

	x	y	z	Total
	-1.156	1.344	0.872	1.975
CHELPG
AIM
ESP

	x	y	z
x	10.304	0.223	0.133
y	0.223	7.521	0.046
z	0.133	0.046	6.552

<r²>	103.247
(<r²>)^1/2	10.161

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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