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	hartrees
Energy at 0K	-1305.838270
Energy at 298.15K
HF Energy	-1305.838270
Nuclear repulsion energy	413.032920

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.040	-0.000
S2	-0.025	1.734	-0.006
S3	1.499	-1.045	-0.031
S4	-1.483	-1.062	0.024
C5	2.914	0.257	0.034
C6	-2.896	0.238	-0.012
H7	2.602	1.125	-0.558
H8	-2.780	0.896	0.857
H9	3.085	0.533	1.082
H10	3.788	-0.246	-0.399
H11	-2.819	0.804	-0.948
H12	-3.823	-0.345	0.040

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6938	1.8532	1.8466	2.9240	2.9001	2.8761	3.0303	3.3079	3.8218	3.0685	3.8400
S2	1.6938		3.1701	3.1536	3.2892	3.2369	2.7531	3.0061	3.5067	4.3144	3.0912	4.3292
S3	1.8532	3.1701		2.9833	1.9237	4.5785	2.4911	4.7821	2.4985	2.4519	4.7865	5.3684
S4	1.8466	3.1536	2.9833		4.5906	1.9198	4.6708	2.4916	4.9528	5.3508	2.4925	2.4470
C5	2.9240	3.2892	1.9237	4.5906		5.8093	1.0955	5.7880	1.0970	1.0977	5.8417	6.7630
C6	2.9001	3.2369	4.5785	1.9198	5.8093		5.5959	1.0964	6.0866	6.7121	1.0964	1.0960
H7	2.8761	2.7531	2.4911	4.6708	1.0955	5.5959		5.5700	1.8085	1.8195	5.4449	6.6181
H8	3.0303	3.0061	4.7821	2.4916	5.7880	1.0964	5.5700		5.8801	6.7836	1.8076	1.8146
H9	3.3079	3.5067	2.4985	4.9528	1.0970	6.0866	1.8085	5.8801		1.8148	6.2486	7.0403
H10	3.8218	4.3144	2.4519	5.3508	1.0977	6.7121	1.8195	6.7836	1.8148		6.7124	7.6238
H11	3.0685	3.0912	4.7865	2.4925	5.8417	1.0964	5.4449	1.8076	6.2486	6.7124		1.8175
H12	3.8400	4.3292	5.3684	2.4470	6.7630	1.0960	6.6181	1.8146	7.0403	7.6238	1.8175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	101.446	C1	S4	C6	100.693
S2	C1	S3	126.636	S2	C1	S4	125.883
S3	C1	S4	107.480	S3	C5	H7	108.031
S3	C5	H9	108.490	S3	C5	H10	105.184
S4	C6	H8	108.286	S4	C6	H11	108.342
S4	C6	H12	105.167	H7	C5	H9	111.148
H7	C5	H10	112.120	H8	C6	H11	111.043
H8	C6	H12	111.721	H9	C5	H10	111.566
H11	C6	H12	111.989

Number	Element	Mulliken
1	C	-0.847
2	S	0.108
3	S	0.398
4	S	0.407
5	C	-0.751
6	C	-0.746
7	H	0.255
8	H	0.245
9	H	0.235
10	H	0.226
11	H	0.243
12	H	0.225

All results from a given calculation for C₃H₆S₃ (Carbonotrithioic acid, dimethyl ester)

using model chemistry: BLYP/3-21G

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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	x	y	z	Total
	-0.035	0.082	0.030	0.094
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	359.562
(<r²>)^1/2	18.962

All results from a given calculation for C3H6S3 (Carbonotrithioic acid, dimethyl ester)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₃H₆S₃ (Carbonotrithioic acid, dimethyl ester)