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	hartrees
Energy at 0K	-1305.422970
Energy at 298.15K	-1305.428950
HF Energy	-1305.422970
Nuclear repulsion energy	422.410544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3105	0.29
2	A	3223	3105	0.00
3	A	3219	3100	0.05
4	A	3218	3100	1.23
5	A	3107	2993	1.10
6	A	3107	2993	4.98
7	A	1517	1461	3.17
8	A	1513	1458	43.51
9	A	1513	1458	39.01
10	A	1513	1457	0.16
11	A	1406	1354	1.31
12	A	1399	1347	0.01
13	A	1072	1033	95.88
14	A	1021	984	7.70
15	A	1016	978	72.13
16	A	1012	975	12.32
17	A	1003	966	0.00
18	A	818	788	169.16
19	A	680	655	2.59
20	A	666	642	1.96
21	A	483	465	0.58
22	A	475	457	2.04
23	A	341	328	4.50
24	A	300	289	1.76
25	A	244	235	8.38
26	A	186	179	1.31
27	A	158	152	0.01
28	A	157	151	0.00
29	A	89	86	6.96
30	A	74	71	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.035	0.015
S2	-0.039	1.707	0.004
S3	-1.446	-1.031	0.022
S4	1.471	-1.005	-0.016
C5	-2.838	0.190	-0.027
C6	2.864	0.218	0.004
H7	-2.614	0.983	-0.745
H8	2.497	1.186	-0.352
H9	-3.724	-0.365	-0.340
H10	-2.998	0.629	0.959
H11	3.253	0.326	1.018
H12	3.644	-0.157	-0.661

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6721	1.7947	1.8030	2.8407	2.8718	2.8809	2.7751	3.7609	3.1970	3.4174	3.7125
S2	1.6721		3.0778	3.1034	3.1834	3.2621	2.7777	2.6125	4.2420	3.2906	3.7098	4.1803
S3	1.7947	3.0778		2.9171	1.8524	4.4873	2.4509	4.5382	2.4011	2.4582	4.9905	5.2088
S4	1.8030	3.1034	2.9171		4.4715	1.8541	4.6008	2.4422	5.2446	4.8571	2.4523	2.4197
C5	2.8407	3.1834	1.8524	4.4715		5.7021	1.0924	5.4361	1.0920	1.0911	6.1806	6.5216
C6	2.8718	3.2621	4.4873	1.8541	5.7021		5.5814	1.0947	6.6232	5.9535	1.0910	1.0910
H7	2.8809	2.7777	2.4509	4.6008	1.0924	5.5814		5.1292	1.7931	1.7819	6.1602	6.3608
H8	2.7751	2.6125	4.5382	2.4422	5.4361	1.0947	5.1292		6.4113	5.6759	1.7853	1.7930
H9	3.7609	4.2420	2.4011	5.2446	1.0920	6.6232	1.7931	6.4113		1.7898	7.1411	7.3779
H10	3.1970	3.2906	2.4582	4.8571	1.0911	5.9535	1.7819	5.6759	1.7898		6.2578	6.8812
H11	3.4174	3.7098	4.9905	2.4523	6.1806	1.0910	6.1602	1.7853	7.1411	6.2578		1.7901
H12	3.7125	4.1803	5.2088	2.4197	6.5216	1.0910	6.3608	1.7930	7.3779	6.8812	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.305	C1	S4	C6	103.480
S2	C1	S3	125.157	S2	C1	S4	126.474
S3	C1	S4	108.355	S3	C5	H7	109.968
S3	C5	H9	106.387	S3	C5	H10	110.578
S4	C6	H8	109.103	S4	C6	H11	110.034
S4	C6	H12	107.655	H7	C5	H9	110.344
H7	C5	H10	109.393	H8	C6	H11	109.539
H8	C6	H12	110.233	H9	C5	H10	110.138
H11	C6	H12	110.249

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

using model chemistry: HSEh1PBE/3-21G

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	-0.982
2	S	0.133
3	S	0.482
4	S	0.482
5	C	-0.887
6	C	-0.887
7	H	0.282
8	H	0.282
9	H	0.265
10	H	0.282
11	H	0.282
12	H	0.265

	x	y	z	Total
	0.001	0.124	0.000	0.124
CHELPG
AIM
ESP

	x	y	z
x	16.813	-0.000	-0.000
y	-0.000	13.664	0.000
z	-0.000	0.000	5.840

<r²>	344.055
(<r²>)^1/2	18.549

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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