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	hartrees
Energy at 0K	-1312.323581
Energy at 298.15K	-1312.329507
HF Energy	-1312.323581
Nuclear repulsion energy	431.618616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3040	0.96
2	A	3209	3039	0.00
3	A	3205	3035	0.76
4	A	3204	3035	1.97
5	A	3106	2941	1.64
6	A	3106	2941	8.51
7	A	1494	1414	2.02
8	A	1491	1412	35.35
9	A	1481	1403	25.27
10	A	1481	1403	0.04
11	A	1391	1317	0.12
12	A	1382	1309	1.05
13	A	1109	1050	190.01
14	A	1003	950	19.35
15	A	1001	948	33.89
16	A	995	942	6.32
17	A	982	930	0.00
18	A	872	826	157.78
19	A	770	729	2.00
20	A	756	716	0.86
21	A	525	498	0.47
22	A	487	461	0.82
23	A	350	332	2.86
24	A	310	293	2.33
25	A	244	231	6.44
26	A	183	173	1.71
27	A	145	138	0.21
28	A	139	132	0.00
29	A	67	64	5.78
30	A	38	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	0.034	0.002
S2	-0.001	1.703	0.002
S3	-1.408	-1.000	0.002
S4	1.448	-0.994	-0.002
C5	-2.845	0.175	-0.003
C6	2.793	0.177	-0.005
H7	-2.469	1.158	-0.029
H8	2.399	1.191	-0.035
H9	-3.425	-0.052	-0.876
H10	-3.405	-0.040	0.887
H11	3.357	0.056	0.902
H12	3.391	0.015	-0.843

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6693	1.7274	1.7960	2.8233	2.8213	2.6905	2.6858	3.5126	3.4946	3.4991	3.5188
S2	1.6693		3.0474	3.0619	3.2278	3.1838	2.5275	2.4549	3.9460	3.9246	3.8471	3.8823
S3	1.7274	3.0474		2.8563	1.8556	4.3632	2.4045	4.3928	2.3949	2.3852	4.9628	4.9780
S4	1.7960	3.0619	2.8563		4.4488	1.7836	4.4692	2.3828	5.0392	5.0247	2.3584	2.3455
C5	2.8233	3.2278	1.8556	4.4488		5.6374	1.0521	5.3411	1.0723	1.0734	6.2680	6.2939
C6	2.8213	3.1838	4.3632	1.7836	5.6374		5.3526	1.0874	6.2825	6.2652	1.0750	1.0419
H7	2.6905	2.5275	2.4045	4.4692	1.0521	5.3526		4.8683	1.7591	1.7739	6.0016	6.0258
H8	2.6858	2.4549	4.3928	2.3828	5.3411	1.0874	4.8683		6.0139	6.0039	1.7557	1.7373
H9	3.5126	3.9460	2.3949	5.0392	1.0723	6.2825	1.7591	6.0139		1.7629	7.0114	6.8162
H10	3.4946	3.9246	2.3852	5.0247	1.0734	6.2652	1.7739	6.0039	1.7629		6.7620	7.0126
H11	3.4991	3.8471	4.9628	2.3584	6.2680	1.0750	6.0016	1.7557	7.0114	6.7620		1.7456
H12	3.5188	3.8823	4.9780	2.3455	6.2939	1.0419	6.0258	1.7373	6.8162	7.0126	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	103.938	C1	S4	C6	104.029
S2	C1	S3	127.572	S2	C1	S4	124.117
S3	C1	S4	108.311	S3	C5	H7	108.382
S3	C5	H9	106.685	S3	C5	H10	105.941
S4	C6	H8	109.806	S4	C6	H11	108.636
S4	C6	H12	109.406	H7	C5	H9	111.797
H7	C5	H10	113.139	H8	C6	H11	108.567
H8	C6	H12	109.327	H9	C5	H10	110.494
H11	C6	H12	111.082

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

using model chemistry: M06-2X/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	-0.378
2	S	-0.130
3	S	0.243
4	S	0.243
5	C	-0.647
6	C	-0.647
7	H	0.225
8	H	0.225
9	H	0.208
10	H	0.225
11	H	0.225
12	H	0.208

	x	y	z	Total
	-0.001	-0.188	0.001	0.188
CHELPG
AIM
ESP

	x	y	z
x	16.982	0.000	-0.000
y	0.000	14.275	-0.000
z	-0.000	-0.000	7.184

<r²>	331.716
(<r²>)^1/2	18.213

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

using model chemistry: M06-2X/6-31G*

States and conformations

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