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	hartrees
Energy at 0K	-1312.584442
Energy at 298.15K	-1312.590552
HF Energy	-1312.584442
Nuclear repulsion energy	432.045364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3047	3.23
2	A'	3177	3040	2.60
3	A'	3077	2944	1.69
4	A'	1470	1406	3.09
5	A'	1453	1391	27.00
6	A'	1366	1306	0.05
7	A'	1112	1064	187.43
8	A'	993	950	29.51
9	A'	990	947	11.51
10	A'	746	714	1.99
11	A'	521	499	0.57
12	A'	486	465	2.87
13	A'	309	296	2.25
14	A'	183	175	2.01
15	A'	170	162	0.02
16	A'	91	87	6.52
17	A"	3184	3046	0.00
18	A"	3177	3039	2.47
19	A"	3077	2944	14.61
20	A"	1467	1403	30.81
21	A"	1453	1390	0.00
22	A"	1357	1299	0.49
23	A"	994	951	14.23
24	A"	976	934	0.00
25	A"	856	819	151.98
26	A"	733	702	1.04
27	A"	354	339	4.23
28	A"	241	231	5.37
29	A"	167	160	0.00
30	A"	58	56	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.027	0.000
S2	0.001	1.667	0.000
S3	-0.000	-0.994	1.426
S4	-0.000	-0.994	-1.426
C5	-0.000	0.204	2.770
C6	-0.000	0.204	-2.770
H7	-0.891	0.828	2.727
H8	-0.891	0.828	-2.727
H9	-0.001	-0.392	3.682
H10	0.891	0.827	2.728
H11	0.891	0.827	-2.728
H12	-0.001	-0.392	-3.682

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6393	1.7538	1.7538	2.7754	2.7754	2.9789	2.9789	3.7060	2.9792	2.9792	3.7060
S2	1.6393		3.0186	3.0186	3.1322	3.1322	2.9898	2.9898	4.2189	2.9902	2.9902	4.2189
S3	1.7538	3.0186		2.8512	1.8006	4.3631	2.4097	4.6217	2.3353	2.4097	4.6221	5.1431
S4	1.7538	3.0186	2.8512		4.3631	1.8006	4.6217	2.4097	5.1431	4.6221	2.4097	2.3353
C5	2.7754	3.1322	1.8006	4.3631		5.5395	1.0882	5.6037	1.0902	1.0882	5.6044	6.4794
C6	2.7754	3.1322	4.3631	1.8006	5.5395		5.6037	1.0882	6.4794	5.6044	1.0882	1.0902
H7	2.9789	2.9898	2.4097	4.6217	1.0882	5.6037		5.4550	1.7868	1.7824	5.7394	6.5852
H8	2.9789	2.9898	4.6217	2.4097	5.6037	1.0882	5.4550		6.5852	5.7394	1.7824	1.7868
H9	3.7060	4.2189	2.3353	5.1431	1.0902	6.4794	1.7868	6.5852		1.7868	6.5859	7.3643
H10	2.9792	2.9902	2.4097	4.6221	1.0882	5.6044	1.7824	5.7394	1.7868		5.4563	6.5859
H11	2.9792	2.9902	4.6221	2.4097	5.6044	1.0882	5.7394	1.7824	6.5859	5.4563		1.7868
H12	3.7060	4.2189	5.1431	2.3353	6.4794	1.0902	6.5852	1.7868	7.3643	6.5859	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.663	C1	S4	C6	102.663
S2	C1	S3	125.622	S2	C1	S4	125.622
S3	C1	S4	108.756	S3	C5	H7	110.624
S3	C5	H9	105.102	S3	C5	H10	110.622
S4	C6	H8	110.624	S4	C6	H11	110.622
S4	C6	H12	105.102	H7	C5	H9	110.216
H7	C5	H10	109.969	H8	C6	H11	109.969
H8	C6	H12	110.216	H9	C5	H10	110.216
H11	C6	H12	110.216

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

using model chemistry: mPW1PW91/6-311G**

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	-0.479
2	S	-0.091
3	S	0.254
4	S	0.254
5	C	-0.520
6	C	-0.520
7	H	0.193
8	H	0.193
9	H	0.165
10	H	0.193
11	H	0.193
12	H	0.165

	x	y	z
x	7.125	0.003	0.000
y	0.003	15.279	0.000
z	0.000	0.000	18.171

<r²>	331.956
(<r²>)^1/2	18.220

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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