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	hartrees
Energy at 0K	-28.290670
Energy at 298.15K
HF Energy	-28.290670
Nuclear repulsion energy	36.903284

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	3216	3216	24.83	50.50	0.75	0.86
2	A	3205	3205	14.99	92.17	0.72	0.84
3	A	3081	3081	47.14	140.22	0.03	0.05
4	A	2543	2543	57.01	212.21	0.34	0.51
5	A	1495	1495	14.72	14.86	0.66	0.80
6	A	1478	1478	16.77	23.09	0.75	0.86
7	A	1394	1394	3.28	0.78	0.22	0.36
8	A	1002	1002	10.02	14.33	0.72	0.83
9	A	1002	1002	13.63	11.44	0.65	0.78
10	A	827	827	7.21	30.87	0.74	0.85
11	A	678	678	2.45	43.02	0.36	0.53
12	A	476	476	1.10	46.91	0.27	0.43
13	A	282	282	33.47	33.24	0.75	0.85
14	A	220	220	0.67	8.04	0.67	0.80
15	A	155	155	1.10	0.27	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.696	0.757	-0.003
S2	-0.550	-0.744	0.012
S3	1.444	0.243	-0.089
H4	1.648	0.398	1.275
H5	-1.496	1.372	-0.889
H6	-2.715	0.348	-0.051
H7	-1.571	1.348	0.914

	C1	S2	S3	H4	H5	H6	H7
C1		1.8886	3.1825	3.5978	1.0968	1.0996	1.0974
S2	1.8886		2.2268	2.7802	2.4868	2.4259	2.4962
S3	3.1825	2.2268		1.3875	3.2491	4.1604	3.3636
H4	3.5978	2.7802	1.3875		3.9392	4.5607	3.3759
H5	1.0968	2.4868	3.2491	3.9392		1.7992	1.8042
H6	1.0996	2.4259	4.1604	4.5607	1.7992		1.7999
H7	1.0974	2.4962	3.3636	3.3759	1.8042	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	100.983	S2	C1	H5	109.961
S2	C1	H6	105.486	S2	C1	H7	110.622
S2	S3	H4	97.866	H5	C1	H6	110.002
H5	C1	H7	110.629	H6	C1	H7	110.021

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

using model chemistry: wB97X-D/CEP-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	-0.574
2	S	0.010
3	S	-0.086
4	H	0.057
5	H	0.207
6	H	0.193
7	H	0.192

	x	y	z	Total
	-1.405	1.686	1.410	2.609
CHELPG
AIM
ESP

	x	y	z
x	9.729	0.833	0.167
y	0.833	5.396	0.087
z	0.167	0.087	3.945

<r²>	73.920
(<r²>)^1/2	8.598

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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