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	hartrees
Energy at 0K	-1297.679415
Energy at 298.15K	-1297.685414
HF Energy	-1297.679415
Nuclear repulsion energy	423.891890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3360	3109	6.50
2	A	3360	3109	0.00
3	A	3291	3045	0.01
4	A	3288	3042	14.55
5	A	3102	2870	0.01
6	A	3089	2858	164.92
7	A	1622	1501	10.09
8	A	1621	1500	0.00
9	A	1621	1500	4.50
10	A	1619	1498	9.04
11	A	1454	1345	1.23
12	A	1427	1320	0.01
13	A	1218	1127	90.48
14	A	1070	990	7.02
15	A	1057	978	45.43
16	A	1044	966	1.32
17	A	1037	959	0.00
18	A	888	822	184.73
19	A	812	751	0.38
20	A	797	738	16.92
21	A	534	494	0.09
22	A	446	413	0.19
23	A	386	357	8.39
24	A	324	300	1.96
25	A	284	262	30.02
26	A	210	194	0.00
27	A	209	193	0.06
28	A	202	187	0.00
29	A	92	86	0.00
30	A	89	82	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.044	-0.000
S2	-0.000	1.692	-0.000
S3	1.465	-1.043	-0.000
S4	-1.465	-1.043	-0.000
C5	2.784	0.247	0.000
C6	-2.784	0.247	0.000
H7	3.422	0.159	0.903
H8	-3.422	0.159	0.903
H9	3.422	0.159	-0.902
H10	2.249	1.230	-0.000
H11	-2.249	1.230	-0.000
H12	-3.422	0.159	-0.902

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6472	1.8250	1.8250	2.7918	2.7918	3.5408	3.5409	3.5410	2.5427	2.5427	3.5410
S2	1.6472		3.1029	3.1029	3.1371	3.1370	3.8564	3.8565	3.8567	2.2962	2.2962	3.8566
S3	1.8250	3.1029		2.9304	1.8453	4.4412	2.4679	5.1133	2.4679	2.4050	4.3551	5.1134
S4	1.8250	3.1029	2.9304		4.4412	1.8453	5.1133	2.4679	5.1135	4.3551	2.4050	2.4679
C5	2.7918	3.1371	1.8453	4.4412		5.5690	1.1085	6.2723	1.1085	1.1195	5.1290	6.2725
C6	2.7918	3.1370	4.4412	1.8453	5.5690		6.2723	1.1085	6.2726	5.1290	1.1195	1.1085
H7	3.5408	3.8564	2.4679	5.1133	1.1085	6.2723		6.8438	1.8051	1.8266	5.8416	7.0781
H8	3.5409	3.8565	5.1133	2.4679	6.2723	1.1085	6.8438		7.0782	5.8417	1.8266	1.8051
H9	3.5410	3.8567	2.4679	5.1135	1.1085	6.2726	1.8051	7.0782		1.8266	5.8419	6.8444
H10	2.5427	2.2962	2.4050	4.3551	1.1195	5.1290	1.8266	5.8417	1.8266		4.4987	5.8418
H11	2.5427	2.2962	4.3551	2.4050	5.1290	1.1195	5.8416	1.8266	5.8419	4.4987		1.8266
H12	3.5410	3.8566	5.1134	2.4679	6.2725	1.1085	7.0781	1.8051	6.8444	5.8418	1.8266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	99.043	C1	S4	C6	99.042
S2	C1	S3	126.595	S2	C1	S4	126.595
S3	C1	S4	106.810	S3	C5	H7	110.858
S3	C5	H9	110.857	S3	C5	H10	105.808
S4	C6	H8	110.858	S4	C6	H11	105.807
S4	C6	H12	110.857	H7	C5	H9	109.021
H7	C5	H10	110.134	H8	C6	H11	110.134
H8	C6	H12	109.021	H9	C5	H10	110.135
H11	C6	H12	110.135

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

using model chemistry: BLYP/STO-3G

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	-0.308
2	S	0.029
3	S	0.197
4	S	0.197
5	C	-0.301
6	C	-0.301
7	H	0.077
8	H	0.077
9	H	0.077
10	H	0.089
11	H	0.089
12	H	0.077

<r²>	338.264
(<r²>)^1/2	18.392

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

using model chemistry: BLYP/STO-3G

States and conformations

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