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	hartrees
Energy at 0K	-1312.045287
Energy at 298.15K	-1312.035793
HF Energy	-1312.524536
Nuclear repulsion energy	429.992232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3055	2.28
2	A	3165	3054	0.00
3	A	3155	3045	2.10
4	A	3155	3044	2.41
5	A	3059	2952	7.65
6	A	3059	2952	6.18
7	A	1466	1415	1.94
8	A	1464	1412	29.39
9	A	1450	1400	17.71
10	A	1450	1399	0.00
11	A	1351	1304	0.23
12	A	1343	1296	5.94
13	A	1087	1049	155.64
14	A	981	947	12.31
15	A	981	946	29.66
16	A	975	941	4.76
17	A	961	928	0.00
18	A	824	796	145.03
19	A	722	696	1.44
20	A	709	684	1.08
21	A	507	489	0.64
22	A	483	466	0.56
23	A	344	332	3.60
24	A	301	291	1.57
25	A	238	230	6.88
26	A	181	175	2.14
27	A	169	163	0.00
28	A	166	161	0.00
29	A	91	88	5.71
30	A	56	54	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.035	-0.000
S2	0.000	1.678	-0.000
S3	-1.427	-0.997	0.000
S4	1.427	-0.997	-0.000
C5	-2.791	0.197	0.000
C6	2.791	0.197	-0.000
H7	-2.751	0.822	-0.892
H8	2.750	0.822	-0.893
H9	-3.700	-0.408	0.000
H10	-2.750	0.822	0.893
H11	2.750	0.822	0.892
H12	3.700	-0.408	-0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6430	1.7612	1.7612	2.7959	2.7959	2.9968	2.9968	3.7268	2.9968	2.9968	3.7268
S2	1.6430		3.0317	3.0317	3.1596	3.1596	3.0155	3.0156	4.2479	3.0155	3.0155	4.2479
S3	1.7612	3.0317		2.8548	1.8127	4.3843	2.4197	4.6431	2.3479	2.4197	4.6431	5.1614
S4	1.7612	3.0317	2.8548		4.3843	1.8127	4.6432	2.4197	5.1614	4.6430	2.4197	2.3479
C5	2.7959	3.1596	1.8127	4.3843		5.5824	1.0901	5.6477	1.0924	1.0901	5.6476	6.5197
C6	2.7959	3.1596	4.3843	1.8127	5.5824		5.6477	1.0901	6.5197	5.6476	1.0901	1.0924
H7	2.9968	3.0155	2.4197	4.6432	1.0901	5.6477		5.5009	1.7924	1.7846	5.7831	6.6275
H8	2.9968	3.0156	4.6431	2.4197	5.6477	1.0901	5.5009		6.6274	5.7831	1.7846	1.7924
H9	3.7268	4.2479	2.3479	5.1614	1.0924	6.5197	1.7924	6.6274		1.7924	6.6274	7.4007
H10	2.9968	3.0155	2.4197	4.6430	1.0901	5.6476	1.7846	5.7831	1.7924		5.5007	6.6273
H11	2.9968	3.0155	4.6431	2.4197	5.6476	1.0901	5.7831	1.7846	6.6274	5.5007		1.7924
H12	3.7268	4.2479	5.1614	2.3479	6.5197	1.0924	6.6275	1.7924	7.4007	6.6273	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.681	C1	S4	C6	102.682
S2	C1	S3	125.826	S2	C1	S4	125.828
S3	C1	S4	108.346	S3	C5	H7	110.614
S3	C5	H9	104.893	S3	C5	H10	110.614
S4	C6	H8	110.611	S4	C6	H11	110.614
S4	C6	H12	104.893	H7	C5	H9	110.335
H7	C5	H10	109.954	H8	C6	H11	109.955
H8	C6	H12	110.336	H9	C5	H10	110.336
H11	C6	H12	110.336

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

using model chemistry: G4

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	0.176
2	S	-0.353
3	S	-0.022
4	S	-0.022
5	C	-0.387
6	C	-0.387
7	H	0.173
8	H	0.173
9	H	0.151
10	H	0.173
11	H	0.173
12	H	0.151

<r²>	334.436
(<r²>)^1/2	18.288

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

using model chemistry: G4

States and conformations

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