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	hartrees
Energy at 0K	-1309.691169
Energy at 298.15K	-1309.697633
HF Energy	-1309.691169
Nuclear repulsion energy	430.027145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3324	3027	6.08
2	A	3323	3026	0.02
3	A	3300	3005	5.18
4	A	3300	3005	3.37
5	A	3202	2916	0.65
6	A	3202	2916	34.30
7	A	1564	1425	3.83
8	A	1562	1423	25.83
9	A	1550	1411	22.70
10	A	1550	1411	0.02
11	A	1458	1328	0.72
12	A	1450	1320	13.77
13	A	1160	1056	215.25
14	A	1066	971	14.62
15	A	1057	962	68.09
16	A	1048	954	2.19
17	A	1037	944	0.00
18	A	919	836	163.88
19	A	774	705	1.67
20	A	755	688	0.56
21	A	542	494	0.11
22	A	518	472	0.69
23	A	371	337	1.23
24	A	321	292	3.13
25	A	257	234	6.13
26	A	203	185	0.01
27	A	202	184	0.00
28	A	196	179	2.90
29	A	93	85	6.50
30	A	69	63	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.032	-0.000
S2	0.000	1.672	-0.000
S3	-1.431	-0.987	-0.001
S4	1.431	-0.987	0.001
C5	-2.809	0.190	0.001
C6	2.809	0.190	-0.000
H7	-2.783	0.808	-0.891
H8	2.781	0.808	-0.891
H9	-3.702	-0.431	0.001
H10	-2.781	0.807	0.892
H11	2.783	0.807	0.891
H12	3.702	-0.431	-0.001

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6397	1.7570	1.7570	2.8135	2.8134	3.0229	3.0216	3.7313	3.0219	3.0229	3.7313
S2	1.6397		3.0195	3.0195	3.1760	3.1758	3.0468	3.0453	4.2581	3.0459	3.0469	4.2580
S3	1.7570	3.0195		2.8627	1.8119	4.4006	2.4164	4.6645	2.3380	2.4163	4.6660	5.1637
S4	1.7570	3.0195	2.8627		4.4007	1.8120	4.6661	2.4163	5.1637	4.6648	2.4164	2.3381
C5	2.8135	3.1760	1.8119	4.4007		5.6180	1.0847	5.6943	1.0882	1.0847	5.6956	6.5410
C6	2.8134	3.1758	4.4006	1.8120	5.6180		5.6956	1.0847	6.5410	5.6945	1.0847	1.0882
H7	3.0229	3.0468	2.4164	4.6661	1.0847	5.6956		5.5634	1.7824	1.7825	5.8434	6.6619
H8	3.0216	3.0453	4.6645	2.4163	5.6943	1.0847	5.5634		6.6607	5.8409	1.7825	1.7824
H9	3.7313	4.2581	2.3380	5.1637	1.0882	6.5410	1.7824	6.6607		1.7824	6.6619	7.4048
H10	3.0219	3.0459	2.4163	4.6648	1.0847	5.6945	1.7825	5.8409	1.7824		5.5638	6.6611
H11	3.0229	3.0469	4.6660	2.4164	5.6956	1.0847	5.8434	1.7825	6.6619	5.5638		1.7824
H12	3.7313	4.2580	5.1637	2.3381	6.5410	1.0882	6.6619	1.7824	7.4048	6.6611	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	104.048	C1	S4	C6	104.040
S2	C1	S3	125.448	S2	C1	S4	125.447
S3	C1	S4	109.105	S3	C5	H7	110.539
S3	C5	H9	104.671	S3	C5	H10	110.535
S4	C6	H8	110.532	S4	C6	H11	110.536
S4	C6	H12	104.673	H7	C5	H9	110.223
H7	C5	H10	110.504	H8	C6	H11	110.506
H8	C6	H12	110.223	H9	C5	H10	110.229
H11	C6	H12	110.230

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.678
2	S	-0.082
3	S	0.437
4	S	0.437
5	C	0.073
6	C	0.073
7	H	-0.010
8	H	-0.010
9	H	-0.110
10	H	-0.010
11	H	-0.010
12	H	-0.110

<r²>	336.580
(<r²>)^1/2	18.346

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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