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	hartrees
Energy at 0K	-836.988657
Energy at 298.15K
HF Energy	-836.988657
Nuclear repulsion energy	147.944538

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	3137	3035	5.20	58.17	0.75	0.86
2	A	3120	3018	5.47	81.54	0.75	0.86
3	A	3039	2940	16.48	203.18	0.03	0.06
4	A	2612	2527	4.89	168.12	0.22	0.36
5	A	1479	1430	8.66	4.24	0.71	0.83
6	A	1458	1410	8.42	5.37	0.75	0.86
7	A	1343	1299	2.79	0.62	0.20	0.33
8	A	974	942	4.96	1.38	0.08	0.15
9	A	970	938	2.72	0.49	0.14	0.24
10	A	876	848	4.53	10.84	0.40	0.57
11	A	679	657	1.57	14.47	0.23	0.38
12	A	493	477	0.72	13.11	0.13	0.23
13	A	319	309	11.73	0.82	0.75	0.86
14	A	237	229	0.19	5.65	0.49	0.66
15	A	165	160	0.35	0.01	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.666	0.685	-0.005
S2	-0.480	-0.705	0.015
S3	1.365	0.245	-0.088
H4	1.579	0.437	1.232
H5	-1.522	1.298	-0.890
H6	-2.655	0.227	-0.036
H7	-1.573	1.287	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8269	3.0633	3.4807	1.0866	1.0903	1.0870
S2	1.8269		2.0771	2.6501	2.4323	2.3667	2.4372
S3	3.0633	2.0771		1.3511	3.1761	4.0198	3.2690
H4	3.4807	2.6501	1.3511		3.8549	4.4239	3.2818
H5	1.0866	2.4323	3.1761	3.8549		1.7776	1.7864
H6	1.0903	2.3667	4.0198	4.4239	1.7776		1.7777
H7	1.0870	2.4372	3.2690	3.2818	1.7864	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.191	S2	C1	H5	110.615
S2	C1	H6	105.650	S2	C1	H7	110.962
S2	S3	H4	99.057	H5	C1	H6	109.486
H5	C1	H7	110.543	H6	C1	H7	109.459

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

using model chemistry: B3LYPultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.597
2	S	-0.007
3	S	-0.181
4	H	0.112
5	H	0.242
6	H	0.204
7	H	0.227

	x	y	z	Total
	-1.071	1.167	0.741	1.749
CHELPG
AIM
ESP

	x	y	z
x	11.108	0.177	0.161
y	0.177	8.115	0.052
z	0.161	0.052	7.090

<r²>	103.809
(<r²>)^1/2	10.189

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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