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	hartrees
Energy at 0K	-1312.305796
Energy at 298.15K	-1312.311869
HF Energy	-1312.305796
Nuclear repulsion energy	430.410884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3054	2.34
2	A	3191	3053	0.00
3	A	3183	3045	1.94
4	A	3183	3045	2.39
5	A	3084	2950	2.45
6	A	3083	2950	13.52
7	A	1490	1426	2.81
8	A	1487	1423	35.77
9	A	1477	1413	26.65
10	A	1477	1413	0.00
11	A	1388	1328	0.00
12	A	1380	1320	0.38
13	A	1108	1060	160.28
14	A	1002	959	30.25
15	A	1002	959	16.57
16	A	999	956	8.35
17	A	987	944	0.00
18	A	852	815	146.82
19	A	744	712	1.84
20	A	732	700	1.04
21	A	516	494	0.51
22	A	486	465	0.95
23	A	351	336	4.32
24	A	306	293	1.78
25	A	243	232	6.87
26	A	183	175	1.81
27	A	175	167	0.00
28	A	172	165	0.00
29	A	92	88	6.16
30	A	58	56	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.029	-0.000
S2	0.000	1.674	-0.000
S3	-1.431	-0.999	-0.000
S4	1.431	-0.999	0.000
C5	-2.778	0.205	0.000
C6	2.778	0.205	-0.000
H7	-2.736	0.833	-0.892
H8	2.735	0.833	-0.892
H9	-3.699	-0.386	0.000
H10	-2.735	0.833	0.893
H11	2.735	0.833	0.892
H12	3.699	-0.386	-0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6451	1.7614	1.7614	2.7839	2.7839	2.9876	2.9876	3.7220	2.9876	2.9876	3.7220
S2	1.6451		3.0316	3.0316	3.1427	3.1427	2.9977	2.9977	4.2337	2.9977	2.9977	4.2337
S3	1.7614	3.0316		2.8611	1.8072	4.3777	2.4196	4.6376	2.3496	2.4196	4.6377	5.1658
S4	1.7614	3.0316	2.8611		4.3777	1.8072	4.6377	2.4196	5.1658	4.6375	2.4197	2.3496
C5	2.7839	3.1427	1.8072	4.3777		5.5566	1.0920	5.6207	1.0938	1.0920	5.6207	6.5040
C6	2.7839	3.1427	4.3777	1.8072	5.5566		5.6207	1.0920	6.5040	5.6207	1.0920	1.0938
H7	2.9876	2.9977	2.4196	4.6377	1.0920	5.6207		5.4709	1.7916	1.7848	5.7547	6.6092
H8	2.9876	2.9977	4.6376	2.4196	5.6207	1.0920	5.4709		6.6092	5.7546	1.7848	1.7916
H9	3.7220	4.2337	2.3496	5.1658	1.0938	6.5040	1.7916	6.6092		1.7916	6.6092	7.3976
H10	2.9876	2.9977	2.4196	4.6375	1.0920	5.6207	1.7848	5.7546	1.7916		5.4708	6.6091
H11	2.9876	2.9977	4.6377	2.4197	5.6207	1.0920	5.7547	1.7848	6.6092	5.4708		1.7916
H12	3.7220	4.2337	5.1658	2.3496	6.5040	1.0938	6.6092	1.7916	7.3976	6.6091	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.534	C1	S4	C6	102.533
S2	C1	S3	125.694	S2	C1	S4	125.694
S3	C1	S4	108.612	S3	C5	H7	110.719
S3	C5	H9	105.530	S3	C5	H10	110.719
S4	C6	H8	110.719	S4	C6	H11	110.719
S4	C6	H12	105.530	H7	C5	H9	110.100
H7	C5	H10	109.610	H8	C6	H11	109.611
H8	C6	H12	110.100	H9	C5	H10	110.100
H11	C6	H12	110.100

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

using model chemistry: B3PW91/6-31G*

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	-0.396
2	S	-0.134
3	S	0.258
4	S	0.258
5	C	-0.678
6	C	-0.678
7	H	0.235
8	H	0.235
9	H	0.215
10	H	0.235
11	H	0.235
12	H	0.215

	x	y	z	Total
	0.000	-0.281	0.000	0.281
CHELPG
AIM
ESP	0.012	-0.325	0.000	0.325

	x	y	z
x	17.234	-0.007	-0.001
y	-0.007	14.170	0.000
z	-0.001	0.000	7.129

<r²>	333.517
(<r²>)^1/2	18.262

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

using model chemistry: B3PW91/6-31G*

States and conformations

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