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	hartrees
Energy at 0K	-1312.600655
Energy at 298.15K	-1312.606681
HF Energy	-1312.600655
Nuclear repulsion energy	428.500155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3054	7.18
2	A	3159	3053	0.00
3	A	3148	3042	5.61
4	A	3148	3042	4.00
5	A	3060	2956	6.17
6	A	3059	2956	17.46
7	A	1488	1438	2.42
8	A	1485	1435	30.90
9	A	1474	1425	24.67
10	A	1474	1424	0.05
11	A	1381	1334	0.02
12	A	1373	1327	1.55
13	A	1078	1042	158.96
14	A	999	965	5.94
15	A	996	963	58.73
16	A	995	962	12.41
17	A	982	949	0.00
18	A	814	787	158.55
19	A	715	691	1.48
20	A	701	677	0.90
21	A	503	486	0.72
22	A	478	461	3.03
23	A	346	334	5.23
24	A	303	292	2.45
25	A	239	231	4.87
26	A	182	176	2.00
27	A	181	175	0.04
28	A	179	173	0.00
29	A	88	85	6.30
30	A	51	49	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.036	0.000
S2	-0.000	1.682	-0.000
S3	-1.435	-0.999	0.000
S4	1.435	-0.999	-0.000
C5	-2.803	0.198	-0.000
C6	2.803	0.198	0.000
H7	-2.770	0.822	-0.891
H8	2.770	0.822	-0.891
H9	-3.710	-0.407	0.000
H10	-2.770	0.822	0.891
H11	2.770	0.822	0.891
H12	3.710	-0.407	0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6463	1.7695	1.7696	2.8076	2.8077	3.0141	3.0143	3.7367	3.0141	3.0139	3.7368
S2	1.6463		3.0411	3.0412	3.1713	3.1714	3.0341	3.0341	4.2579	3.0339	3.0339	4.2579
S3	1.7695	3.0411		2.8708	1.8177	4.4042	2.4273	4.6688	2.3510	2.4273	4.6683	5.1799
S4	1.7696	3.0412	2.8708		4.4042	1.8178	4.6685	2.4274	5.1799	4.6687	2.4274	2.3510
C5	2.8076	3.1713	1.8177	4.4042		5.6058	1.0882	5.6781	1.0907	1.0882	5.6778	6.5414
C6	2.8077	3.1714	4.4042	1.8178	5.6058		5.6780	1.0882	6.5415	5.6780	1.0882	1.0907
H7	3.0141	3.0341	2.4273	4.6685	1.0882	5.6780		5.5400	1.7856	1.7819	5.8193	6.6558
H8	3.0143	3.0341	4.6688	2.4274	5.6781	1.0882	5.5400		6.6560	5.8194	1.7819	1.7856
H9	3.7367	4.2579	2.3510	5.1799	1.0907	6.5415	1.7856	6.6560		1.7856	6.6556	7.4210
H10	3.0141	3.0339	2.4273	4.6687	1.0882	5.6780	1.7819	5.8194	1.7856		5.5396	6.6557
H11	3.0139	3.0339	4.6683	2.4274	5.6778	1.0882	5.8193	1.7819	6.6556	5.5396		1.7856
H12	3.7368	4.2579	5.1799	2.3510	6.5414	1.0907	6.6558	1.7856	7.4210	6.6557	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	103.005	C1	S4	C6	103.003
S2	C1	S3	125.789	S2	C1	S4	125.790
S3	C1	S4	108.421	S3	C5	H7	110.788
S3	C5	H9	105.113	S3	C5	H10	110.786
S4	C6	H8	110.786	S4	C6	H11	110.783
S4	C6	H12	105.108	H7	C5	H9	110.072
H7	C5	H10	109.921	H8	C6	H11	109.923
H8	C6	H12	110.076	H9	C5	H10	110.069
H11	C6	H12	110.073

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

using model chemistry: B3LYP/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	-0.450
2	S	-0.093
3	S	0.278
4	S	0.278
5	C	-0.787
6	C	-0.787
7	H	0.269
8	H	0.269
9	H	0.244
10	H	0.269
11	H	0.269
12	H	0.244

	x	y	z	Total
	-0.000	-0.358	0.000	0.358
CHELPG
AIM
ESP	0.012	-0.395	0.000	0.396

	x	y	z
x	18.576	0.002	-0.002
y	0.002	15.594	0.001
z	-0.002	0.001	7.137

<r²>	337.927
(<r²>)^1/2	18.383

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

using model chemistry: B3LYP/6-311G*

States and conformations

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