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	hartrees
Energy at 0K	-836.642588
Energy at 298.15K
HF Energy	-836.468709
Nuclear repulsion energy	149.244295

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	3161	3161	4.44	54.84	0.75	0.86
2	A	3145	3145	4.81	76.26	0.74	0.85
3	A	3057	3057	16.63	177.77	0.03	0.06
4	A	2659	2659	3.24	147.08	0.24	0.39
5	A	1495	1495	8.42	4.23	0.70	0.82
6	A	1474	1474	8.74	5.66	0.75	0.86
7	A	1359	1359	2.57	0.82	0.17	0.28
8	A	983	983	4.49	1.29	0.08	0.14
9	A	979	979	3.21	0.63	0.20	0.34
10	A	890	890	5.39	9.56	0.45	0.62
11	A	705	705	1.38	13.83	0.24	0.38
12	A	511	511	0.59	11.90	0.13	0.23
13	A	328	328	12.43	0.52	0.50	0.67
14	A	242	242	0.14	5.03	0.53	0.69
15	A	172	172	0.35	0.01	0.46	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.680	-0.005
S2	-0.473	-0.702	0.015
S3	1.349	0.244	-0.088
H4	1.558	0.444	1.224
H5	-1.499	1.295	-0.888
H6	-2.638	0.229	-0.039
H7	-1.555	1.282	0.894

	C1	S2	S3	H4	H5	H6	H7
C1		1.8136	3.0288	3.4410	1.0858	1.0893	1.0861
S2	1.8136		2.0552	2.6269	2.4197	2.3571	2.4244
S3	3.0288	2.0552		1.3436	3.1399	3.9872	3.2362
H4	3.4410	2.6269	1.3436		3.8125	4.3872	3.2403
H5	1.0858	2.4197	3.1399	3.8125		1.7760	1.7836
H6	1.0893	2.3571	3.9872	4.3872	1.7760		1.7755
H7	1.0861	2.4244	3.2362	3.2403	1.7836	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.872	S2	C1	H5	110.622
S2	C1	H6	105.867	S2	C1	H7	110.956
S2	S3	H4	99.079	H5	C1	H6	109.470
H5	C1	H7	110.414	H6	C1	H7	109.400

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.396
2	S	-0.072
3	S	-0.196
4	H	0.149
5	H	0.179
6	H	0.167
7	H	0.170

	x	y	z	Total
	-1.050	1.185	0.759	1.755
CHELPG
AIM
ESP

	x	y	z
x	10.604	0.183	0.138
y	0.183	7.729	0.042
z	0.138	0.042	6.763

<r²>	102.289
(<r²>)^1/2	10.114

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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