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	hartrees
Energy at 0K	-1311.842739
Energy at 298.15K	-1311.848531
HF Energy	-1311.842739
Nuclear repulsion energy	427.271178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	3083	1.11
2	A₁	2985	2968	0.73
3	A₁	1386	1378	2.22
4	A₁	1272	1264	0.20
5	A₁	1075	1068	138.02
6	A₁	935	930	11.43
7	A₁	713	709	1.88
8	A₁	495	492	0.83
9	A₁	295	293	1.15
10	A₁	176	175	1.55
11	A₂	3099	3081	0.00
12	A₂	1365	1357	0.00
13	A₂	917	912	0.00
14	A₂	140	139	0.00
15	A₂	59	58	0.00
16	B₁	3100	3082	1.65
17	B₁	1365	1358	22.61
18	B₁	931	925	8.43
19	B₁	456	454	1.33
20	B₁	141	141	0.07
21	B₁	92	91	5.12
22	B₂	3100	3082	1.44
23	B₂	2985	2968	18.68
24	B₂	1382	1374	39.10
25	B₂	1261	1254	2.24
26	B₂	934	928	19.37
27	B₂	806	802	124.48
28	B₂	704	700	1.16
29	B₂	334	332	4.80
30	B₂	232	231	7.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.031
S2	0.000	0.000	1.690
S3	0.000	1.441	-1.011
S4	0.000	-1.441	-1.011
C5	0.000	2.788	0.211
C6	0.000	-2.788	0.211
H7	0.000	3.720	-0.386
H8	0.000	-3.720	-0.386
H9	-0.904	2.728	0.845
H10	0.904	2.728	0.845
H11	0.904	-2.728	0.845
H12	-0.904	-2.728	0.845

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6590	1.7784	1.7784	2.7936	2.7936	3.7434	3.7434	2.9875	2.9875	2.9875	2.9875
S2	1.6590		3.0613	3.0613	3.1556	3.1556	4.2599	4.2599	2.9959	2.9959	2.9959	2.9959
S3	1.7784	3.0613		2.8827	1.8184	4.4022	2.3631	5.1993	2.4330	2.4330	4.6529	4.6529
S4	1.7784	3.0613	2.8827		4.4022	1.8184	5.1993	2.3631	4.6529	4.6529	2.4330	2.4330
C5	2.7936	3.1556	1.8184	4.4022		5.5756	1.1070	6.5353	1.1061	1.1061	5.6257	5.6257
C6	2.7936	3.1556	4.4022	1.8184	5.5756		6.5353	1.1070	5.6257	5.6257	1.1061	1.1061
H7	3.7434	4.2599	2.3631	5.1993	1.1070	6.5353		7.4404	1.8211	1.8211	6.6270	6.6270
H8	3.7434	4.2599	5.1993	2.3631	6.5353	1.1070	7.4404		6.6270	6.6270	1.8211	1.8211
H9	2.9875	2.9959	2.4330	4.6529	1.1061	5.6257	1.8211	6.6270		1.8090	5.7488	5.4568
H10	2.9875	2.9959	2.4330	4.6529	1.1061	5.6257	1.8211	6.6270	1.8090		5.4568	5.7488
H11	2.9875	2.9959	4.6529	2.4330	5.6257	1.1061	6.6270	1.8211	5.7488	5.4568		1.8090
H12	2.9875	2.9959	4.6529	2.4330	5.6257	1.1061	6.6270	1.8211	5.4568	5.7488	1.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	101.914	C1	S4	C6	101.914
S2	C1	S3	125.857	S2	C1	S4	125.857
S3	C1	S4	108.286	S3	C5	H7	105.147
S3	C5	H9	110.205	S3	C5	H10	110.205
S4	C6	H8	105.147	S4	C6	H11	110.205
S4	C6	H12	110.205	H7	C5	H9	110.745
H7	C5	H10	110.745	H8	C6	H11	110.745
H8	C6	H12	110.745	H9	C5	H10	109.718
H11	C6	H12	109.718

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.260
2	S	-0.143
3	S	0.095
4	S	0.095
5	C	-0.153
6	C	-0.153
7	H	0.075
8	H	0.075
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

<r²>	337.121
(<r²>)^1/2	18.361

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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