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	hartrees
Energy at 0K	-1312.649239
Energy at 298.15K	-1312.655232
HF Energy	-1312.649239
Nuclear repulsion energy	429.913877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3045	4.39
2	A	3149	3043	0.01
3	A	3142	3037	3.03
4	A	3141	3036	2.43
5	A	3053	2951	6.77
6	A	3053	2951	14.52
7	A	1471	1422	2.07
8	A	1468	1419	31.00
9	A	1453	1405	22.46
10	A	1453	1404	0.00
11	A	1355	1309	0.00
12	A	1347	1302	3.99
13	A	1081	1045	149.40
14	A	984	951	10.25
15	A	982	949	31.51
16	A	979	946	4.79
17	A	965	933	0.00
18	A	817	789	146.17
19	A	718	694	1.20
20	A	704	681	1.76
21	A	480	464	1.04
22	A	479	463	0.48
23	A	319	308	3.68
24	A	305	295	4.25
25	A	240	232	3.95
26	A	175	169	1.93
27	A	160	155	0.03
28	A	157	151	0.00
29	A	97	94	3.88
30	A	80	77	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.037	0.000
S2	0.000	1.680	-0.000
S3	-1.428	-0.996	-0.000
S4	1.428	-0.996	0.000
C5	-2.795	0.194	0.000
C6	2.795	0.194	-0.000
H7	-2.756	0.817	-0.889
H8	2.756	0.817	-0.889
H9	-3.699	-0.411	-0.000
H10	-2.756	0.817	0.889
H11	2.756	0.817	0.889
H12	3.699	-0.411	0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6426	1.7624	1.7624	2.7991	2.7990	2.9990	2.9990	3.7262	2.9991	2.9988	3.7262
S2	1.6426		3.0329	3.0329	3.1650	3.1649	3.0214	3.0216	4.2493	3.0217	3.0213	4.2492
S3	1.7624	3.0329		2.8555	1.8126	4.3870	2.4171	4.6456	2.3453	2.4171	4.6454	5.1601
S4	1.7624	3.0329	2.8555		4.3870	1.8126	4.6456	2.4171	5.1600	4.6456	2.4170	2.3454
C5	2.7991	3.1650	1.8126	4.3870		5.5893	1.0863	5.6558	1.0885	1.0863	5.6555	6.5220
C6	2.7990	3.1649	4.3870	1.8126	5.5893		5.6557	1.0863	6.5219	5.6558	1.0863	1.0885
H7	2.9990	3.0214	2.4171	4.6456	1.0863	5.6557		5.5118	1.7859	1.7783	5.7913	6.6308
H8	2.9990	3.0216	4.6456	2.4171	5.6558	1.0863	5.5118		6.6307	5.7917	1.7783	1.7859
H9	3.7262	4.2493	2.3453	5.1600	1.0885	6.5219	1.7859	6.6307		1.7859	6.6306	7.3982
H10	2.9991	3.0217	2.4171	4.6456	1.0863	5.6558	1.7783	5.7917	1.7859		5.5117	6.6308
H11	2.9988	3.0213	4.6454	2.4170	5.6555	1.0863	5.7913	1.7783	6.6306	5.5117		1.7859
H12	3.7262	4.2492	5.1601	2.3454	6.5220	1.0885	6.6308	1.7859	7.3982	6.6308	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	103.058	C1	S4	C6	103.054
S2	C1	S3	125.892	S2	C1	S4	125.894
S3	C1	S4	108.214	S3	C5	H7	110.469
S3	C5	H9	105.137	S3	C5	H10	110.463
S4	C6	H8	110.466	S4	C6	H11	110.461
S4	C6	H12	105.143	H7	C5	H9	110.409
H7	C5	H10	109.872	H8	C6	H11	109.873
H8	C6	H12	110.405	H9	C5	H10	110.408
H11	C6	H12	110.411

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.055
2	S	-0.228
3	S	0.052
4	S	0.052
5	C	-0.282
6	C	-0.282
7	H	0.129
8	H	0.129
9	H	0.114
10	H	0.129
11	H	0.129
12	H	0.114

	x	y	z	Total
	0.000	-0.389	0.000	0.389
CHELPG
AIM
ESP	0.011	-0.425	0.000	0.425

	x	y	z
x	19.828	0.004	0.009
y	0.004	15.686	0.001
z	0.009	0.001	8.346

<r²>	335.257
(<r²>)^1/2	18.310

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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