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	hartrees
Energy at 0K	-1312.506019
Energy at 298.15K	-1312.512008
HF Energy	-1312.506019
Nuclear repulsion energy	428.096245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3055	3.63
2	A	3178	3054	0.00
3	A	3169	3045	2.94
4	A	3169	3045	2.57
5	A	3071	2951	2.54
6	A	3071	2951	14.32
7	A	1483	1424	2.21
8	A	1480	1422	33.58
9	A	1467	1409	21.26
10	A	1466	1409	0.01
11	A	1373	1319	0.14
12	A	1365	1312	2.69
13	A	1085	1042	147.60
14	A	994	955	9.38
15	A	992	954	40.99
16	A	990	952	6.48
17	A	978	940	0.00
18	A	825	792	151.54
19	A	721	693	1.49
20	A	708	680	0.63
21	A	505	485	0.53
22	A	481	463	0.73
23	A	346	333	4.63
24	A	302	290	1.86
25	A	241	231	6.90
26	A	183	175	1.85
27	A	165	159	0.00
28	A	164	158	0.00
29	A	90	86	5.86
30	A	54	52	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.034	-0.000
S2	0.000	1.684	-0.000
S3	1.437	-1.002	-0.000
S4	-1.437	-1.002	0.000
C5	2.801	0.202	0.001
C6	-2.801	0.202	-0.000
H7	2.759	0.827	0.893
H8	-2.759	0.828	0.892
H9	3.714	-0.399	0.000
H10	2.760	0.828	-0.891
H11	-2.760	0.827	-0.892
H12	-3.714	-0.398	0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6495	1.7721	1.7722	2.8063	2.8064	3.0066	3.0065	3.7392	3.0065	3.0068	3.7393
S2	1.6495		3.0466	3.0467	3.1692	3.1695	3.0243	3.0236	4.2579	3.0233	3.0245	4.2581
S3	1.7721	3.0466		2.8746	1.8195	4.4064	2.4274	4.6645	2.3555	2.4275	4.6645	5.1867
S4	1.7722	3.0467	2.8746		4.4064	1.8195	4.6642	2.4274	5.1866	4.6647	2.4274	2.3556
C5	2.8063	3.1692	1.8195	4.4064		5.6028	1.0904	5.6664	1.0924	1.0904	5.6670	6.5431
C6	2.8064	3.1695	4.4064	1.8195	5.6028		5.6667	1.0904	6.5431	5.6666	1.0904	1.0923
H7	3.0066	3.0243	2.4274	4.6642	1.0904	5.6667		5.5188	1.7916	1.7839	5.8008	6.6487
H8	3.0065	3.0236	4.6645	2.4274	5.6664	1.0904	5.5188		6.6486	5.7996	1.7839	1.7915
H9	3.7392	4.2579	2.3555	5.1866	1.0924	6.5431	1.7916	6.6486		1.7915	6.6489	7.4282
H10	3.0065	3.0233	2.4275	4.6647	1.0904	5.6666	1.7839	5.7996	1.7915		5.5194	6.6489
H11	3.0068	3.0245	4.6645	2.4274	5.6670	1.0904	5.8008	1.7839	6.6489	5.5194		1.7915
H12	3.7393	4.2581	5.1867	2.3556	6.5431	1.0923	6.6487	1.7915	7.4282	6.6489	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.760	C1	S4	C6	102.763
S2	C1	S3	125.802	S2	C1	S4	125.805
S3	C1	S4	108.392	S3	C5	H7	110.546
S3	C5	H9	105.236	S3	C5	H10	110.554
S4	C6	H8	110.547	S4	C6	H11	110.551
S4	C6	H12	105.242	H7	C5	H9	110.332
H7	C5	H10	109.775	H8	C6	H11	109.776
H8	C6	H12	110.325	H9	C5	H10	110.325
H11	C6	H12	110.325

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

using model chemistry: B3LYP/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	-0.351
2	S	-0.145
3	S	0.229
4	S	0.229
5	C	-0.472
6	C	-0.472
7	H	0.171
8	H	0.171
9	H	0.148
10	H	0.171
11	H	0.171
12	H	0.148

	x	y	z
x	17.503	-0.002	0.000
y	-0.002	14.176	-0.003
z	0.000	-0.003	7.156

<r²>	337.346
(<r²>)^1/2	18.367

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

using model chemistry: B3LYP/6-31G**

States and conformations

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