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	hartrees
Energy at 0K	-50.769098
Energy at 298.15K	-50.775292
HF Energy	-50.769098
Nuclear repulsion energy	111.787847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3088	25.90
2	A	3224	3087	0.00
3	A	3221	3084	10.14
4	A	3220	3083	10.73
5	A	3093	2962	2.18
6	A	3093	2962	37.66
7	A	1482	1419	3.72
8	A	1480	1417	29.38
9	A	1466	1404	35.36
10	A	1466	1404	0.00
11	A	1381	1322	1.20
12	A	1376	1317	0.07
13	A	1067	1022	102.20
14	A	1003	960	4.94
15	A	998	955	62.73
16	A	991	949	15.99
17	A	981	939	0.00
18	A	828	793	169.36
19	A	705	675	1.78
20	A	692	662	0.34
21	A	480	459	0.35
22	A	468	448	3.72
23	A	338	324	3.56
24	A	292	280	1.27
25	A	248	237	0.61
26	A	247	237	4.45
27	A	246	235	0.02
28	A	185	177	1.71
29	A	86	82	8.00
30	A	70	67	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.024	-0.000
S2	0.000	1.723	-0.000
S3	1.481	-1.039	-0.000
S4	-1.481	-1.039	-0.000
C5	2.857	0.234	0.000
C6	-2.857	0.234	0.000
H7	2.789	0.860	0.899
H8	-2.789	0.860	0.899
H9	3.788	-0.350	0.000
H10	2.789	0.860	-0.898
H11	-2.789	0.860	-0.898
H12	-3.788	-0.350	0.001

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6984	1.8228	1.8228	2.8650	2.8650	3.0469	3.0468	3.8063	3.0469	3.0470	3.8063
S2	1.6984		3.1336	3.1336	3.2217	3.2217	3.0546	3.0544	4.3176	3.0543	3.0545	4.3176
S3	1.8228	3.1336		2.9610	1.8755	4.5209	2.4750	4.7581	2.4083	2.4750	4.7584	5.3134
S4	1.8228	3.1336	2.9610		4.5209	1.8755	4.7582	2.4750	5.3134	4.7584	2.4750	2.4083
C5	2.8650	3.2217	1.8755	4.5209		5.7145	1.0970	5.7510	1.0986	1.0970	5.7515	6.6708
C6	2.8650	3.2217	4.5209	1.8755	5.7145		5.7511	1.0970	6.6708	5.7514	1.0970	1.0986
H7	3.0469	3.0546	2.4750	4.7582	1.0970	5.7511		5.5773	1.8077	1.7971	5.8602	6.7469
H8	3.0468	3.0544	4.7581	2.4750	5.7510	1.0970	5.5773		6.7468	5.8599	1.7971	1.8077
H9	3.8063	4.3176	2.4083	5.3134	1.0986	6.6708	1.8077	6.7468		1.8077	6.7474	7.5758
H10	3.0469	3.0543	2.4750	4.7584	1.0970	5.7514	1.7971	5.8599	1.8077		5.5781	6.7473
H11	3.0470	3.0545	4.7584	2.4750	5.7515	1.0970	5.8602	1.7971	6.7474	5.5781		1.8077
H12	3.8063	4.3176	5.3134	2.4083	6.6708	1.0986	6.7469	1.8077	7.5758	6.7473	1.8077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	101.541	C1	S4	C6	101.541
S2	C1	S3	125.689	S2	C1	S4	125.689
S3	C1	S4	108.622	S3	C5	H7	109.963
S3	C5	H9	105.132	S3	C5	H10	109.963
S4	C6	H8	109.963	S4	C6	H11	109.962
S4	C6	H12	105.132	H7	C5	H9	110.845
H7	C5	H10	109.996	H8	C6	H11	109.996
H8	C6	H12	110.845	H9	C5	H10	110.845
H11	C6	H12	110.845

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

using model chemistry: B1B95/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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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	-0.648
2	S	-0.014
3	S	0.285
4	S	0.285
5	C	-0.593
6	C	-0.593
7	H	0.217
8	H	0.217
9	H	0.205
10	H	0.217
11	H	0.217
12	H	0.205

<r²>	222.801
(<r²>)^1/2	14.927

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

using model chemistry: B1B95/CEP-31G

States and conformations

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