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	hartrees
Energy at 0K	-1312.641272
Energy at 298.15K	-1312.647253
HF Energy	-1312.641272
Nuclear repulsion energy	431.082992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3031	4.60
2	A	3148	3030	0.00
3	A	3141	3024	2.84
4	A	3141	3023	1.98
5	A	3053	2938	0.69
6	A	3053	2938	19.03
7	A	1471	1416	2.30
8	A	1468	1413	32.36
9	A	1453	1398	23.90
10	A	1452	1398	0.00
11	A	1356	1306	0.02
12	A	1349	1298	2.97
13	A	1082	1041	147.38
14	A	983	947	8.78
15	A	982	945	30.17
16	A	978	942	4.04
17	A	964	928	0.00
18	A	819	789	139.59
19	A	721	694	1.09
20	A	707	681	2.19
21	A	508	489	0.55
22	A	484	466	1.50
23	A	344	331	3.90
24	A	302	291	1.62
25	A	237	228	5.90
26	A	181	174	2.04
27	A	162	156	0.01
28	A	160	154	0.00
29	A	92	89	5.25
30	A	54	52	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.052	0.002
S2	0.000	1.691	0.000
S3	1.427	-0.983	0.000
S4	-1.427	-0.983	0.000
C5	2.827	0.158	-0.001
C6	-2.827	0.158	-0.001
H7	2.810	0.783	0.887
H8	-2.810	0.783	0.887
H9	3.718	-0.469	-0.003
H10	2.808	0.784	-0.889
H11	-2.808	0.784	-0.889
H12	-3.718	-0.469	-0.003

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6390	1.7627	1.7627	2.8292	2.8292	3.0356	3.0356	3.7544	3.0356	3.0356	3.7544
S2	1.6390		3.0307	3.0307	3.2158	3.2158	3.0833	3.0833	4.2999	3.0817	3.0817	4.2999
S3	1.7627	3.0307		2.8542	1.8064	4.4047	2.4123	4.6755	2.3480	2.4123	4.6741	5.1708
S4	1.7627	3.0307	2.8542		4.4047	1.8064	4.6756	2.4123	5.1708	4.6740	2.4123	2.3480
C5	2.8292	3.2158	1.8064	4.4047		5.6545	1.0863	5.7411	1.0896	1.0863	5.7387	6.5753
C6	2.8292	3.2158	4.4047	1.8064	5.6545		5.7411	1.0863	6.5753	5.7387	1.0863	1.0896
H7	3.0356	3.0833	2.4123	4.6756	1.0863	5.7411		5.6204	1.7845	1.7763	5.8921	6.7067
H8	3.0356	3.0833	4.6755	2.4123	5.7411	1.0863	5.6204		6.7066	5.8921	1.7763	1.7845
H9	3.7544	4.2999	2.3480	5.1708	1.0896	6.5753	1.7845	6.7066		1.7845	6.7039	7.4362
H10	3.0356	3.0817	2.4123	4.6740	1.0863	5.7387	1.7763	5.8921	1.7845		5.6155	6.7039
H11	3.0356	3.0817	4.6741	2.4123	5.7387	1.0863	5.8921	1.7763	6.7039	5.6155		1.7845
H12	3.7544	4.2999	5.1708	2.3480	6.5753	1.0896	6.7067	1.7845	7.4362	6.7039	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	104.873	C1	S4	C6	104.873
S2	C1	S3	125.943	S2	C1	S4	125.943
S3	C1	S4	108.114	S3	C5	H7	110.527
S3	C5	H9	105.663	S3	C5	H10	110.528
S4	C6	H8	110.527	S4	C6	H11	110.528
S4	C6	H12	105.663	H7	C5	H9	110.191
H7	C5	H10	109.682	H8	C6	H11	109.682
H8	C6	H12	110.191	H9	C5	H10	110.190
H11	C6	H12	110.190

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

using model chemistry: B3LYP/Def2TZVPP

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	0.040
2	S	-0.282
3	S	0.008
4	S	0.008
5	C	-0.268
6	C	-0.268
7	H	0.129
8	H	0.129
9	H	0.122
10	H	0.129
11	H	0.129
12	H	0.122

<r²>	333.685
(<r²>)^1/2	18.267

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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