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	hartrees
Energy at 0K	-1312.573440
Energy at 298.15K	-1312.579616
HF Energy	-1312.573440
Nuclear repulsion energy	432.125205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3044	4.48
2	A	3188	3042	0.38
3	A	3180	3035	4.22
4	A	3179	3034	3.68
5	A	3082	2941	2.58
6	A	3082	2941	18.24
7	A	1488	1420	2.87
8	A	1485	1417	32.03
9	A	1475	1408	27.68
10	A	1475	1407	0.01
11	A	1385	1322	0.00
12	A	1377	1315	0.21
13	A	1114	1063	180.89
14	A	1004	958	15.72
15	A	1004	958	32.26
16	A	1001	955	13.46
17	A	987	942	0.00
18	A	858	819	153.38
19	A	747	713	2.03
20	A	735	701	1.02
21	A	522	498	0.62
22	A	486	464	2.84
23	A	354	338	4.24
24	A	310	296	2.20
25	A	244	233	5.16
26	A	191	182	0.04
27	A	188	179	0.01
28	A	184	176	2.03
29	A	92	88	6.57
30	A	60	57	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.027	0.000
S2	-0.000	1.666	-0.000
S3	1.425	-0.994	-0.001
S4	-1.425	-0.994	0.000
C5	2.768	0.205	0.001
C6	-2.768	0.205	0.000
H7	2.730	0.827	0.892
H8	-2.728	0.830	0.890
H9	3.683	-0.388	-0.002
H10	2.728	0.831	-0.888
H11	-2.730	0.828	-0.891
H12	-3.683	-0.388	0.002

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6390	1.7535	1.7537	2.7739	2.7737	2.9817	2.9795	3.7062	2.9792	2.9811	3.7060
S2	1.6390		3.0182	3.0181	3.1306	3.1297	2.9932	2.9886	4.2174	2.9880	2.9908	4.2164
S3	1.7535	3.0182		2.8508	1.8000	4.3613	2.4114	4.6227	2.3374	2.4113	4.6237	5.1440
S4	1.7537	3.0181	2.8508		4.3616	1.8001	4.6241	2.4114	5.1441	4.6228	2.4117	2.3374
C5	2.7739	3.1306	1.8000	4.3616		5.5362	1.0877	5.6026	1.0899	1.0878	5.6046	6.4781
C6	2.7737	3.1297	4.3613	1.8001	5.5362		5.6049	1.0878	6.4780	5.6022	1.0878	1.0898
H7	2.9817	2.9932	2.4114	4.6241	1.0877	5.6049		5.4585	1.7840	1.7801	5.7440	6.5876
H8	2.9795	2.9886	4.6227	2.4114	5.6026	1.0878	5.4585		6.5862	5.7381	1.7801	1.7837
H9	3.7062	4.2174	2.3374	5.1441	1.0899	6.4780	1.7840	6.5862		1.7839	6.5872	7.3656
H10	2.9792	2.9880	2.4113	4.6228	1.0878	5.6022	1.7801	5.7381	1.7839		5.4577	6.5858
H11	2.9811	2.9908	4.6237	2.4117	5.6046	1.0878	5.7440	1.7801	6.5872	5.4577		1.7838
H12	3.7060	4.2164	5.1440	2.3374	6.4781	1.0898	6.5876	1.7837	7.3656	6.5858	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.623	C1	S4	C6	102.603
S2	C1	S3	125.635	S2	C1	S4	125.614
S3	C1	S4	108.751	S3	C5	H7	110.816
S3	C5	H9	105.298	S3	C5	H10	110.807
S4	C6	H8	110.811	S4	C6	H11	110.829
S4	C6	H12	105.305	H7	C5	H9	110.014
H7	C5	H10	109.823	H8	C6	H11	109.816
H8	C6	H12	109.996	H9	C5	H10	110.000
H11	C6	H12	110.001

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

using model chemistry: mPW1PW91/6-311G*

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	-0.472
2	S	-0.090
3	S	0.291
4	S	0.291
5	C	-0.844
6	C	-0.845
7	H	0.287
8	H	0.287
9	H	0.260
10	H	0.287
11	H	0.287
12	H	0.260

	x	y	z
x	18.005	0.012	-0.001
y	0.012	15.182	0.001
z	-0.001	0.001	7.048

<r²>	331.867
(<r²>)^1/2	18.217

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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