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	hartrees
Energy at 0K	-1297.742227
Energy at 298.15K	-1297.748436
HF Energy	-1297.742227
Nuclear repulsion energy	429.953205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3496	3094	1.50
2	A	3496	3094	0.04
3	A	3436	3041	0.77
4	A	3432	3037	28.68
5	A	3258	2884	0.93
6	A	3250	2876	101.38
7	A	1671	1479	13.27
8	A	1671	1478	0.00
9	A	1668	1477	5.19
10	A	1666	1475	4.92
11	A	1508	1334	1.07
12	A	1483	1312	0.13
13	A	1299	1150	110.08
14	A	1102	975	9.27
15	A	1090	965	34.17
16	A	1086	961	1.52
17	A	1079	955	0.00
18	A	966	855	214.73
19	A	876	775	0.21
20	A	861	762	10.72
21	A	570	504	0.12
22	A	477	422	0.00
23	A	408	361	6.39
24	A	339	300	2.10
25	A	292	259	29.12
26	A	210	186	0.03
27	A	198	175	0.01
28	A	198	175	0.12
29	A	99	88	0.00
30	A	93	83	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.044	-0.000
S2	0.000	1.670	-0.000
S3	-1.441	-1.024	0.000
S4	1.441	-1.024	-0.000
C5	-2.752	0.232	-0.000
C6	2.752	0.232	0.000
H7	-2.241	1.215	0.000
H8	2.241	1.215	-0.000
H9	-3.385	0.140	-0.894
H10	-3.385	0.140	0.894
H11	3.385	0.140	0.895
H12	3.385	0.140	-0.894

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6258	1.7935	1.7935	2.7589	2.7589	2.5283	2.5281	3.5023	3.5023	3.5022	3.5025
S2	1.6258		3.0550	3.0550	3.1053	3.1052	2.2868	2.2866	3.8206	3.8207	3.8204	3.8208
S3	1.7935	3.0550		2.8816	1.8162	4.3774	2.3773	4.3088	2.4360	2.4360	5.0438	5.0442
S4	1.7935	3.0550	2.8816		4.3774	1.8162	4.3090	2.3772	5.0439	5.0440	2.4360	2.4360
C5	2.7589	3.1053	1.8162	4.3774		5.5049	1.1075	5.0890	1.0992	1.0992	6.2026	6.2030
C6	2.7589	3.1052	4.3774	1.8162	5.5049		5.0892	1.1075	6.2028	6.2028	1.0992	1.0992
H7	2.5283	2.2868	2.3773	4.3090	1.1075	5.0892		4.4818	1.8063	1.8063	5.7967	5.7972
H8	2.5281	2.2866	4.3088	2.3772	5.0890	1.1075	4.4818		5.7967	5.7968	1.8063	1.8064
H9	3.5023	3.8206	2.4360	5.0439	1.0992	6.2028	1.8063	5.7967		1.7887	7.0018	6.7699
H10	3.5023	3.8207	2.4360	5.0440	1.0992	6.2028	1.8063	5.7968	1.7887		6.7695	7.0022
H11	3.5022	3.8204	5.0438	2.4360	6.2026	1.0992	5.7967	1.8063	7.0018	6.7695		1.7887
H12	3.5025	3.8208	5.0442	2.4360	6.2030	1.0992	5.7972	1.8064	6.7699	7.0022	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	99.687	C1	S4	C6	99.686
S2	C1	S3	126.549	S2	C1	S4	126.548
S3	C1	S4	106.903	S3	C5	H7	106.261
S3	C5	H9	110.943	S3	C5	H10	110.942
S4	C6	H8	106.251	S4	C6	H11	110.947
S4	C6	H12	110.945	H7	C5	H9	109.884
H7	C5	H10	109.884	H8	C6	H11	109.883
H8	C6	H12	109.888	H9	C5	H10	108.903
H11	C6	H12	108.903

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

using model chemistry: B3PW91/STO-3G

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	-0.302
2	S	0.014
3	S	0.192
4	S	0.192
5	C	-0.321
6	C	-0.321
7	H	0.101
8	H	0.101
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086

<r²>	330.106
(<r²>)^1/2	18.169

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

using model chemistry: B3PW91/STO-3G

States and conformations

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