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	hartrees
Energy at 0K	-1312.485840
Energy at 298.15K	-1312.491970
HF Energy	-1312.485840
Nuclear repulsion energy	431.641606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3052	1.61
2	A	3206	3051	0.00
3	A	3201	3046	1.43
4	A	3200	3045	2.05
5	A	3093	2943	1.40
6	A	3093	2943	12.09
7	A	1481	1409	3.00
8	A	1478	1406	36.13
9	A	1466	1395	26.88
10	A	1466	1395	0.03
11	A	1380	1313	0.00
12	A	1371	1305	0.15
13	A	1119	1065	168.85
14	A	1001	953	16.44
15	A	1001	952	28.61
16	A	997	949	7.72
17	A	984	937	0.00
18	A	866	824	145.38
19	A	754	717	1.99
20	A	741	705	1.05
21	A	523	498	0.46
22	A	491	467	0.91
23	A	355	338	4.08
24	A	310	294	1.83
25	A	245	234	7.07
26	A	185	176	1.79
27	A	172	164	0.00
28	A	170	162	0.00
29	A	93	89	6.20
30	A	62	59	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.026	0.000
S2	-0.000	1.668	0.000
S3	1.428	-0.997	-0.000
S4	-1.428	-0.997	0.000
C5	2.768	0.207	0.000
C6	-2.768	0.207	-0.000
H7	2.721	0.833	0.891
H8	-2.722	0.834	0.890
H9	3.688	-0.380	-0.000
H10	2.721	0.834	-0.890
H11	-2.721	0.833	-0.891
H12	-3.688	-0.380	-0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6422	1.7565	1.7565	2.7739	2.7739	2.9752	2.9752	3.7099	2.9751	2.9750	3.7098
S2	1.6422		3.0235	3.0235	3.1296	3.1296	2.9827	2.9824	4.2180	2.9822	2.9824	4.2180
S3	1.7565	3.0235		2.8561	1.8016	4.3654	2.4118	4.6221	2.3424	2.4118	4.6217	5.1528
S4	1.7565	3.0235	2.8561		4.3654	1.8016	4.6218	2.4118	5.1528	4.6220	2.4118	2.3423
C5	2.7739	3.1296	1.8016	4.3654		5.5358	1.0896	5.5963	1.0912	1.0896	5.5961	6.4821
C6	2.7739	3.1296	4.3654	1.8016	5.5358		5.5962	1.0896	6.4822	5.5961	1.0896	1.0911
H7	2.9752	2.9827	2.4118	4.6218	1.0896	5.5962		5.4429	1.7885	1.7811	5.7268	6.5833
H8	2.9752	2.9824	4.6221	2.4118	5.5963	1.0896	5.4429		6.5835	5.7266	1.7811	1.7885
H9	3.7099	4.2180	2.3424	5.1528	1.0912	6.4822	1.7885	6.5835		1.7885	6.5832	7.3752
H10	2.9751	2.9822	2.4118	4.6220	1.0896	5.5961	1.7811	5.7266	1.7885		5.4425	6.5833
H11	2.9750	2.9824	4.6217	2.4118	5.5961	1.0896	5.7268	1.7811	6.5832	5.4425		1.7885
H12	3.7098	4.2180	5.1528	2.3423	6.4821	1.0911	6.5833	1.7885	7.3752	6.5833	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.437	C1	S4	C6	102.437
S2	C1	S3	125.610	S2	C1	S4	125.609
S3	C1	S4	108.781	S3	C5	H7	110.632
S3	C5	H9	105.492	S3	C5	H10	110.636
S4	C6	H8	110.634	S4	C6	H11	110.632
S4	C6	H12	105.491	H7	C5	H9	110.195
H7	C5	H10	109.628	H8	C6	H11	109.627
H8	C6	H12	110.197	H9	C5	H10	110.195
H11	C6	H12	110.198

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

using model chemistry: mPW1PW91/6-31G**

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	-0.407
2	S	-0.132
3	S	0.262
4	S	0.262
5	C	-0.567
6	C	-0.567
7	H	0.198
8	H	0.198
9	H	0.177
10	H	0.198
11	H	0.198
12	H	0.177

	x	y	z
x	17.145	-0.011	-0.001
y	-0.011	14.005	0.004
z	-0.001	0.004	7.160

<r²>	331.710
(<r²>)^1/2	18.213

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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