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	hartrees
Energy at 0K	-1312.545805
Energy at 298.15K	-1312.551839
HF Energy	-1312.545805
Nuclear repulsion energy	432.559986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3035	3.44
2	A	3173	3034	0.00
3	A	3169	3030	2.16
4	A	3169	3030	1.99
5	A	3071	2936	0.98
6	A	3071	2936	17.03
7	A	1466	1401	3.05
8	A	1462	1398	30.06
9	A	1460	1395	24.95
10	A	1459	1395	0.00
11	A	1359	1300	0.01
12	A	1352	1292	2.72
13	A	1122	1073	183.64
14	A	990	947	18.93
15	A	988	945	21.46
16	A	975	933	5.13
17	A	963	920	0.00
18	A	859	821	143.73
19	A	745	712	1.37
20	A	731	699	1.42
21	A	522	499	0.72
22	A	495	473	0.85
23	A	351	336	3.20
24	A	306	293	1.95
25	A	239	228	6.07
26	A	180	172	2.07
27	A	160	153	0.00
28	A	160	153	0.03
29	A	85	81	5.87
30	A	42	40	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.047	0.003
S2	0.000	1.683	0.000
S3	1.423	-0.983	0.000
S4	-1.423	-0.983	0.000
C5	2.810	0.166	-0.002
C6	-2.810	0.166	-0.001
H7	2.785	0.790	0.888
H8	-2.785	0.790	0.888
H9	3.706	-0.452	-0.003
H10	2.782	0.790	-0.890
H11	-2.782	0.790	-0.890
H12	-3.706	-0.452	-0.003

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6356	1.7568	1.7568	2.8121	2.8121	3.0148	3.0148	3.7392	3.0147	3.0147	3.7392
S2	1.6356		3.0219	3.0219	3.1926	3.1926	3.0561	3.0561	4.2765	3.0542	3.0541	4.2765
S3	1.7568	3.0219		2.8461	1.8011	4.3860	2.4051	4.6514	2.3437	2.4051	4.6497	5.1563
S4	1.7568	3.0219	2.8461		4.3860	1.8011	4.6514	2.4051	5.1563	4.6497	2.4051	2.3437
C5	2.8121	3.1926	1.8011	4.3860		5.6191	1.0861	5.6986	1.0887	1.0861	5.6959	6.5446
C6	2.8121	3.1926	4.3860	1.8011	5.6191		5.6986	1.0861	6.5446	5.6959	1.0861	1.0887
H7	3.0148	3.0561	2.4051	4.6514	1.0861	5.6986		5.5694	1.7841	1.7778	5.8436	6.6679
H8	3.0148	3.0561	4.6514	2.4051	5.6986	1.0861	5.5694		6.6679	5.8436	1.7778	1.7841
H9	3.7392	4.2765	2.3437	5.1563	1.0887	6.5446	1.7841	6.6679		1.7841	6.6648	7.4115
H10	3.0147	3.0542	2.4051	4.6497	1.0861	5.6959	1.7778	5.8436	1.7841		5.5638	6.6648
H11	3.0147	3.0541	4.6497	2.4051	5.6959	1.0861	5.8436	1.7778	6.6648	5.5638		1.7841
H12	3.7392	4.2765	5.1563	2.3437	6.5446	1.0887	6.6679	1.7841	7.4115	6.6648	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	104.436	C1	S4	C6	104.436
S2	C1	S3	125.901	S2	C1	S4	125.901
S3	C1	S4	108.197	S3	C5	H7	110.353
S3	C5	H9	105.741	S3	C5	H10	110.354
S4	C6	H8	110.353	S4	C6	H11	110.354
S4	C6	H12	105.741	H7	C5	H9	110.236
H7	C5	H10	109.854	H8	C6	H11	109.854
H8	C6	H12	110.236	H9	C5	H10	110.236
H11	C6	H12	110.236

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.039
2	S	-0.247
3	S	0.041
4	S	0.041
5	C	-0.246
6	C	-0.246
7	H	0.120
8	H	0.120
9	H	0.107
10	H	0.120
11	H	0.120
12	H	0.107

	x	y	z	Total
	0.000	-0.387	-0.000	0.387
CHELPG
AIM
ESP

<r²>	330.976
(<r²>)^1/2	18.193

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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