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	hartrees
Energy at 0K	-1312.663326
Energy at 298.15K	-1312.669305
HF Energy	-1312.663326
Nuclear repulsion energy	431.503543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3047	5.53
2	A	3146	3046	0.00
3	A	3140	3041	3.52
4	A	3140	3040	3.92
5	A	3047	2950	0.90
6	A	3047	2950	20.07
7	A	1477	1430	1.39
8	A	1474	1427	30.94
9	A	1460	1414	21.46
10	A	1460	1413	0.00
11	A	1353	1310	0.00
12	A	1344	1302	4.87
13	A	1090	1055	148.44
14	A	981	950	24.41
15	A	981	949	11.90
16	A	977	946	4.09
17	A	962	932	0.00
18	A	830	804	144.82
19	A	720	697	1.63
20	A	710	687	0.49
21	A	508	492	0.56
22	A	474	459	1.11
23	A	340	329	3.17
24	A	297	288	1.31
25	A	232	224	6.47
26	A	174	169	2.03
27	A	160	155	0.04
28	A	158	153	0.00
29	A	92	89	5.52
30	A	62	60	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.023	-0.001
S2	-0.000	1.666	-0.000
S3	-1.423	-1.002	-0.000
S4	1.423	-1.002	0.000
C5	-2.752	0.220	0.001
C6	2.752	0.220	0.000
H7	-2.696	0.841	-0.891
H8	2.695	0.841	-0.892
H9	-3.671	-0.368	0.001
H10	-2.695	0.841	0.892
H11	2.695	0.841	0.892
H12	3.671	-0.368	0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6430	1.7541	1.7541	2.7590	2.7590	2.9546	2.9543	3.6913	2.9544	2.9547	3.6913
S2	1.6430		3.0241	3.0241	3.1089	3.1089	2.9569	2.9567	4.1963	2.9564	2.9567	4.1964
S3	1.7541	3.0241		2.8464	1.8052	4.3503	2.4105	4.5994	2.3352	2.4105	4.5995	5.1331
S4	1.7541	3.0241	2.8464		4.3503	1.8052	4.5998	2.4104	5.1331	4.5991	2.4105	2.3352
C5	2.7590	3.1089	1.8052	4.3503		5.5039	1.0883	5.5548	1.0904	1.0883	5.5546	6.4493
C6	2.7590	3.1089	4.3503	1.8052	5.5039		5.5551	1.0883	6.4493	5.5543	1.0883	1.0904
H7	2.9546	2.9569	2.4105	4.5998	1.0883	5.5551		5.3913	1.7907	1.7838	5.6785	6.5412
H8	2.9543	2.9567	4.5994	2.4104	5.5548	1.0883	5.3913		6.5409	5.6780	1.7838	1.7908
H9	3.6913	4.1963	2.3352	5.1331	1.0904	6.4493	1.7907	6.5409		1.7907	6.5406	7.3411
H10	2.9544	2.9564	2.4105	4.5991	1.0883	5.5543	1.7838	5.6780	1.7907		5.3903	6.5403
H11	2.9547	2.9567	4.5995	2.4105	5.5546	1.0883	5.6785	1.7838	6.5406	5.3903		1.7908
H12	3.6913	4.1964	5.1331	2.3352	6.4493	1.0904	6.5412	1.7908	7.3411	6.5403	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	101.628	C1	S4	C6	101.628
S2	C1	S3	125.770	S2	C1	S4	125.770
S3	C1	S4	108.460	S3	C5	H7	110.365
S3	C5	H9	104.799	S3	C5	H10	110.364
S4	C6	H8	110.362	S4	C6	H11	110.364
S4	C6	H12	104.799	H7	C5	H9	110.561
H7	C5	H10	110.083	H8	C6	H11	110.083
H8	C6	H12	110.563	H9	C5	H10	110.562
H11	C6	H12	110.563

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

using model chemistry: TPSSh/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.029
2	S	-0.248
3	S	0.028
4	S	0.028
5	C	-0.215
6	C	-0.215
7	H	0.118
8	H	0.118
9	H	0.091
10	H	0.118
11	H	0.118
12	H	0.091

<r²>	331.649
(<r²>)^1/2	18.211

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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