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	hartrees
Energy at 0K	-1312.382905
Energy at 298.15K	-1312.388704
HF Energy	-1312.382905
Nuclear repulsion energy	417.792411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3093	4.75
2	A	3214	3092	0.00
3	A	3206	3085	2.09
4	A	3206	3084	2.55
5	A	3094	2977	1.77
6	A	3094	2977	15.40
7	A	1511	1453	3.28
8	A	1508	1451	36.30
9	A	1499	1442	31.21
10	A	1498	1441	0.00
11	A	1399	1346	0.08
12	A	1393	1340	1.63
13	A	1054	1014	55.07
14	A	1015	977	4.68
15	A	1010	971	8.74
16	A	1001	963	0.00
17	A	998	960	109.17
18	A	790	760	175.35
19	A	670	645	1.58
20	A	655	630	1.16
21	A	471	453	0.47
22	A	465	447	1.00
23	A	337	325	4.51
24	A	291	280	1.73
25	A	230	222	7.77
26	A	176	169	1.75
27	A	145	139	0.00
28	A	144	139	0.00
29	A	83	80	6.94
30	A	64	62	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.028	-0.000
S2	-0.000	1.715	-0.000
S3	1.479	-1.035	0.000
S4	-1.479	-1.035	-0.000
C5	2.871	0.235	-0.000
C6	-2.871	0.235	0.000
H7	2.801	0.853	0.894
H8	-2.801	0.853	0.895
H9	3.789	-0.354	-0.000
H10	2.801	0.853	-0.894
H11	-2.801	0.854	-0.893
H12	-3.789	-0.353	0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6865	1.8217	1.8219	2.8781	2.8782	3.0540	3.0539	3.8084	3.0536	3.0536	3.8085
S2	1.6865		3.1224	3.1225	3.2295	3.2293	3.0640	3.0639	4.3169	3.0635	3.0631	4.3167
S3	1.8217	3.1224		2.9587	1.8841	4.5317	2.4724	4.7629	2.4085	2.4725	4.7630	5.3125
S4	1.8219	3.1225	2.9587		4.5318	1.8841	4.7634	2.4724	5.3126	4.7630	2.4724	2.4085
C5	2.8781	3.2295	1.8841	4.5318		5.7414	1.0892	5.7748	1.0910	1.0892	5.7747	6.6859
C6	2.8782	3.2293	4.5317	1.8841	5.7414		5.7749	1.0892	6.6859	5.7747	1.0892	1.0910
H7	3.0540	3.0640	2.4724	4.7634	1.0892	5.7749		5.6020	1.7980	1.7882	5.8802	6.7593
H8	3.0539	3.0639	4.7629	2.4724	5.7748	1.0892	5.6020		6.7591	5.8803	1.7882	1.7979
H9	3.8084	4.3169	2.4085	5.3126	1.0910	6.6859	1.7980	6.7591		1.7979	6.7590	7.5785
H10	3.0536	3.0635	2.4725	4.7630	1.0892	5.7747	1.7882	5.8803	1.7979		5.6015	6.7590
H11	3.0536	3.0631	4.7630	2.4724	5.7747	1.0892	5.8802	1.7882	6.7590	5.6015		1.7979
H12	3.8085	4.3167	5.3125	2.4085	6.6859	1.0910	6.7593	1.7979	7.5785	6.7590	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	101.895	C1	S4	C6	101.890
S2	C1	S3	125.711	S2	C1	S4	125.703
S3	C1	S4	108.586	S3	C5	H7	109.592
S3	C5	H9	104.949	S3	C5	H10	109.597
S4	C6	H8	109.593	S4	C6	H11	109.596
S4	C6	H12	104.951	H7	C5	H9	111.111
H7	C5	H10	110.341	H8	C6	H11	110.341
H8	C6	H12	111.108	H9	C5	H10	111.107
H11	C6	H12	111.109

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	-0.689
2	S	0.004
3	S	0.366
4	S	0.366
5	C	-0.624
6	C	-0.624
7	H	0.207
8	H	0.207
9	H	0.187
10	H	0.207
11	H	0.207
12	H	0.187

	x	y	z	Total
	0.001	0.016	0.001	0.016
CHELPG
AIM
ESP

	x	y	z
x	17.725	-0.004	-0.001
y	-0.004	14.282	0.003
z	-0.001	0.003	6.543

<r²>	352.641
(<r²>)^1/2	18.779

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)