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	hartrees
Energy at 0K	-50.993560
Energy at 298.15K	-50.999439
HF Energy	-50.993560
Nuclear repulsion energy	113.278572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3067	18.78
2	A	3175	3066	0.01
3	A	3163	3055	11.42
4	A	3162	3054	9.22
5	A	3066	2961	4.09
6	A	3066	2961	39.69
7	A	1469	1418	2.73
8	A	1466	1416	28.01
9	A	1453	1403	22.26
10	A	1453	1403	0.00
11	A	1358	1311	0.06
12	A	1349	1303	4.98
13	A	1078	1041	148.14
14	A	980	946	9.02
15	A	979	946	38.37
16	A	975	941	11.19
17	A	961	928	0.00
18	A	821	792	157.29
19	A	713	688	1.71
20	A	700	676	0.03
21	A	497	480	0.59
22	A	466	450	1.60
23	A	335	323	4.49
24	A	292	282	1.68
25	A	231	223	5.20
26	A	175	169	2.01
27	A	170	164	0.02
28	A	168	162	0.00
29	A	89	85	6.78
30	A	53	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.026	-0.000
S2	-0.000	1.641	-0.000
S3	1.446	-1.078	-0.000
S4	-1.446	-1.078	0.000
C5	2.825	0.136	0.000
C6	-2.825	0.136	0.000
H7	2.782	0.765	0.901
H8	-2.782	0.765	0.900
H9	3.742	-0.476	0.000
H10	2.782	0.765	-0.900
H11	-2.782	0.765	-0.900
H12	-3.742	-0.476	0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6669	1.7878	1.7879	2.8296	2.8296	3.0292	3.0293	3.7687	3.0294	3.0294	3.7687
S2	1.6669		3.0791	3.0791	3.2010	3.2009	3.0528	3.0526	4.2990	3.0528	3.0528	4.2989
S3	1.7878	3.0791		2.8919	1.8367	4.4399	2.4475	4.6991	2.3733	2.4475	4.6992	5.2224
S4	1.7879	3.0791	2.8919		4.4399	1.8367	4.6991	2.4475	5.2225	4.6993	2.4475	2.3733
C5	2.8296	3.2010	1.8367	4.4399		5.6499	1.0992	5.7136	1.1020	1.0993	5.7139	6.5951
C6	2.8296	3.2009	4.4399	1.8367	5.6499		5.7136	1.0992	6.5951	5.7138	1.0993	1.1020
H7	3.0292	3.0528	2.4475	4.6991	1.0992	5.7136		5.5642	1.8085	1.8009	5.8486	6.7015
H8	3.0293	3.0526	4.6991	2.4475	5.7136	1.0992	5.5642		6.7015	5.8485	1.8009	1.8085
H9	3.7687	4.2990	2.3733	5.2225	1.1020	6.5951	1.8085	6.7015		1.8084	6.7017	7.4834
H10	3.0294	3.0528	2.4475	4.6993	1.0993	5.7138	1.8009	5.8485	1.8084		5.5646	6.7017
H11	3.0294	3.0528	4.6992	2.4475	5.7139	1.0993	5.8486	1.8009	6.7017	5.5646		1.8084
H12	3.7687	4.2989	5.2224	2.3733	6.5951	1.1020	6.7015	1.8085	7.4834	6.7017	1.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.635	C1	S4	C6	102.633
S2	C1	S3	126.028	S2	C1	S4	126.023
S3	C1	S4	107.949	S3	C5	H7	110.411
S3	C5	H9	104.957	S3	C5	H10	110.415
S4	C6	H8	110.413	S4	C6	H11	110.416
S4	C6	H12	104.953	H7	C5	H9	110.483
H7	C5	H10	109.998	H8	C6	H11	109.999
H8	C6	H12	110.483	H9	C5	H10	110.481
H11	C6	H12	110.481

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.098
2	S	-0.226
3	S	0.019
4	S	0.019
5	C	-0.466
6	C	-0.466
7	H	0.208
8	H	0.208
9	H	0.193
10	H	0.208
11	H	0.208
12	H	0.193

	x	y	z
x	18.019	0.001	-0.001
y	0.001	15.344	0.000
z	-0.001	0.000	6.047

<r²>	217.425
(<r²>)^1/2	14.745

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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