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	hartrees
Energy at 0K	-1311.780763
Energy at 298.15K	-1311.786615
HF Energy	-1311.780763
Nuclear repulsion energy	427.736651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3060	2.62
2	A	3111	3059	0.00
3	A	3107	3056	1.88
4	A	3107	3056	2.42
5	A	3008	2958	0.98
6	A	3008	2958	13.52
7	A	1446	1422	2.12
8	A	1442	1419	38.93
9	A	1431	1407	25.72
10	A	1430	1407	0.00
11	A	1339	1317	0.00
12	A	1331	1309	0.21
13	A	1070	1053	139.98
14	A	969	953	29.91
15	A	967	951	9.22
16	A	967	951	10.62
17	A	954	938	0.00
18	A	813	799	134.38
19	A	717	705	1.63
20	A	707	695	1.16
21	A	497	489	0.59
22	A	467	459	1.25
23	A	338	332	5.46
24	A	297	292	1.36
25	A	236	232	7.40
26	A	178	175	1.86
27	A	156	154	0.01
28	A	154	152	0.00
29	A	91	90	5.97
30	A	52	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.031	-0.000
S2	0.000	1.687	-0.000
S3	1.439	-1.009	-0.000
S4	-1.439	-1.009	0.000
C5	2.788	0.209	-0.000
C6	-2.788	0.209	0.000
H7	2.738	0.842	0.898
H8	-2.738	0.842	0.899
H9	3.719	-0.381	-0.000
H10	2.738	0.842	-0.899
H11	-2.738	0.842	-0.898
H12	-3.719	-0.381	0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6561	1.7755	1.7755	2.7941	2.7941	2.9935	2.9935	3.7413	2.9934	2.9935	3.7413
S2	1.6561		3.0558	3.0558	3.1556	3.1556	3.0026	3.0027	4.2547	3.0026	3.0026	4.2547
S3	1.7755	3.0558		2.8789	1.8176	4.3998	2.4329	4.6563	2.3642	2.4329	4.6564	5.1962
S4	1.7755	3.0558	2.8789		4.3998	1.8176	4.6564	2.4329	5.1962	4.6564	2.4329	2.3642
C5	2.7941	3.1556	1.8176	4.3998		5.5767	1.1002	5.6343	1.1016	1.1002	5.6343	6.5337
C6	2.7941	3.1556	4.3998	1.8176	5.5767		5.6343	1.1002	6.5337	5.6343	1.1002	1.1016
H7	2.9935	3.0026	2.4329	4.6564	1.1002	5.6343		5.4753	1.8069	1.7971	5.7628	6.6322
H8	2.9935	3.0027	4.6563	2.4329	5.6343	1.1002	5.4753		6.6322	5.7628	1.7971	1.8069
H9	3.7413	4.2547	2.3642	5.1962	1.1016	6.5337	1.8069	6.6322		1.8069	6.6323	7.4372
H10	2.9934	3.0026	2.4329	4.6564	1.1002	5.6343	1.7971	5.7628	1.8069		5.4754	6.6322
H11	2.9935	3.0026	4.6564	2.4329	5.6343	1.1002	5.7628	1.7971	6.6323	5.4754		1.8069
H12	3.7413	4.2547	5.1962	2.3642	6.5337	1.1016	6.6322	1.8069	7.4372	6.6322	1.8069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.081	C1	S4	C6	102.081
S2	C1	S3	125.835	S2	C1	S4	125.835
S3	C1	S4	108.331	S3	C5	H7	110.566
S3	C5	H9	105.532	S3	C5	H10	110.566
S4	C6	H8	110.566	S4	C6	H11	110.566
S4	C6	H12	105.532	H7	C5	H9	110.300
H7	C5	H10	109.522	H8	C6	H11	109.522
H8	C6	H12	110.300	H9	C5	H10	110.300
H11	C6	H12	110.300

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

using model chemistry: PBEPBEultrafine/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	-0.396
2	S	-0.126
3	S	0.251
4	S	0.251
5	C	-0.647
6	C	-0.647
7	H	0.226
8	H	0.226
9	H	0.205
10	H	0.226
11	H	0.226
12	H	0.205

	x	y	z
x	18.147	0.000	-0.001
y	0.000	14.486	-0.000
z	-0.001	-0.000	7.205

<r²>	336.844
(<r²>)^1/2	18.353

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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