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	hartrees
Energy at 0K	-1305.946951
Energy at 298.15K	-1305.952945
HF Energy	-1305.946951
Nuclear repulsion energy	422.306674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3082	0.34
2	A	3228	3081	0.00
3	A	3222	3076	0.05
4	A	3222	3075	1.24
5	A	3112	2971	1.49
6	A	3112	2971	5.04
7	A	1522	1453	3.24
8	A	1518	1450	38.70
9	A	1518	1449	32.30
10	A	1518	1449	10.00
11	A	1410	1346	1.28
12	A	1403	1339	0.01
13	A	1072	1024	90.10
14	A	1024	977	7.48
15	A	1017	971	78.06
16	A	1014	968	12.16
17	A	1005	960	0.00
18	A	819	782	170.20
19	A	680	650	2.61
20	A	667	636	1.98
21	A	483	461	0.57
22	A	475	453	1.99
23	A	341	325	4.42
24	A	300	286	1.81
25	A	243	232	8.24
26	A	185	177	1.31
27	A	162	154	0.00
28	A	161	154	0.00
29	A	89	85	7.02
30	A	74	71	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.011	-0.000
S2	-0.000	1.683	-0.000
S3	-1.469	-1.037	0.000
S4	1.469	-1.037	-0.000
C5	-2.815	0.269	-0.000
C6	2.815	0.269	0.000
H7	-2.715	0.881	-0.896
H8	2.715	0.881	-0.895
H9	-3.753	-0.287	-0.000
H10	-2.715	0.881	0.895
H11	2.716	0.880	0.896
H12	3.753	-0.287	-0.001

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6724	1.8037	1.8037	2.8267	2.8267	2.9885	2.9881	3.7646	2.9885	2.9889	3.7646
S2	1.6724		3.0908	3.0908	3.1500	3.1500	2.9695	2.9687	4.2385	2.9694	2.9702	4.2385
S3	1.8037	3.0908		2.9372	1.8755	4.4781	2.4561	4.6883	2.4041	2.4561	4.6888	5.2749
S4	1.8037	3.0908	2.9372		4.4781	1.8755	4.6885	2.4560	5.2749	4.6886	2.4560	2.4041
C5	2.8267	3.1500	1.8755	4.4781		5.6298	1.0889	5.6349	1.0905	1.0889	5.6359	6.5912
C6	2.8267	3.1500	4.4781	1.8755	5.6298		5.6354	1.0889	6.5912	5.6354	1.0889	1.0905
H7	2.9885	2.9695	2.4561	4.6885	1.0889	5.6354		5.4300	1.8006	1.7907	5.7187	6.6332
H8	2.9881	2.9687	4.6883	2.4560	5.6349	1.0889	5.4300		6.6329	5.7174	1.7907	1.8006
H9	3.7646	4.2385	2.4041	5.2749	1.0905	6.5912	1.8006	6.6329		1.8006	6.6337	7.5056
H10	2.9885	2.9694	2.4561	4.6886	1.0889	5.6354	1.7907	5.7174	1.8006		5.4308	6.6334
H11	2.9889	2.9702	4.6888	2.4560	5.6359	1.0889	5.7187	1.7907	6.6337	5.4308		1.8006
H12	3.7646	4.2385	5.2749	2.4041	6.5912	1.0905	6.6332	1.8006	7.5056	6.6334	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	100.383	C1	S4	C6	100.383
S2	C1	S3	125.492	S2	C1	S4	125.493
S3	C1	S4	109.015	S3	C5	H7	108.986
S3	C5	H9	105.204	S3	C5	H10	108.986
S4	C6	H8	108.986	S4	C6	H11	108.986
S4	C6	H12	105.204	H7	C5	H9	111.424
H7	C5	H10	110.625	H8	C6	H11	110.625
H8	C6	H12	111.424	H9	C5	H10	111.424
H11	C6	H12	111.425

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

using model chemistry: mPW1PW91/3-21G

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	-0.980
2	S	0.133
3	S	0.480
4	S	0.480
5	C	-0.889
6	C	-0.889
7	H	0.283
8	H	0.283
9	H	0.266
10	H	0.283
11	H	0.283
12	H	0.266

	x	y	z
x	16.764	0.000	-0.000
y	0.000	13.618	-0.004
z	-0.000	-0.004	5.833

<r²>	344.272
(<r²>)^1/2	18.555

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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