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	hartrees
Energy at 0K	-1312.524600
Energy at 298.15K	-1312.530637
HF Energy	-1312.524600
Nuclear repulsion energy	432.285368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3036	2.36
2	A	3197	3035	0.01
3	A	3193	3031	1.82
4	A	3193	3031	3.13
5	A	3091	2934	1.28
6	A	3091	2934	12.67
7	A	1488	1412	3.75
8	A	1485	1410	32.76
9	A	1471	1397	24.90
10	A	1471	1396	3.95
11	A	1383	1313	0.15
12	A	1375	1305	0.18
13	A	1122	1065	168.44
14	A	998	947	21.46
15	A	997	947	15.73
16	A	997	946	11.74
17	A	984	934	0.07
18	A	860	816	144.40
19	A	749	711	1.97
20	A	738	700	0.78
21	A	521	494	0.62
22	A	488	463	0.94
23	A	351	333	3.93
24	A	304	289	1.70
25	A	236	224	6.90
26	A	179	170	1.44
27	A	163	155	0.32
28	A	162	153	0.20
29	A	93	88	5.87
30	A	61	58	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.024	0.004
S2	0.000	1.664	0.003
S3	1.427	-0.999	0.002
S4	-1.427	-0.999	0.002
C5	2.757	0.214	-0.006
C6	-2.757	0.214	-0.007
H7	2.732	0.821	0.899
H8	-2.732	0.821	0.899
H9	3.684	-0.363	-0.047
H10	2.677	0.862	-0.880
H11	-2.677	0.861	-0.880
H12	-3.684	-0.363	-0.047

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6401	1.7551	1.7551	2.7640	2.7640	2.9837	2.9838	3.7042	2.9414	2.9414	3.7042
S2	1.6401		3.0206	3.0206	3.1153	3.1153	2.9964	2.9963	4.2046	2.9313	2.9313	4.2046
S3	1.7551	3.0206		2.8531	1.8005	4.3562	2.4127	4.6273	2.3455	2.4091	4.5915	5.1499
S4	1.7551	3.0206	2.8531		4.3562	1.8005	4.6273	2.4127	5.1499	4.5915	2.4091	2.3455
C5	2.7640	3.1153	1.8005	4.3562		5.5148	1.0905	5.5968	1.0918	1.0906	5.5426	6.4669
C6	2.7640	3.1153	4.3562	1.8005	5.5148		5.5968	1.0905	6.4669	5.5426	1.0906	1.0918
H7	2.9837	2.9964	2.4127	4.6273	1.0905	5.5968		5.4645	1.7891	1.7806	5.6949	6.5924
H8	2.9838	2.9963	4.6273	2.4127	5.5968	1.0905	5.4645		6.5924	5.6949	1.7806	1.7891
H9	3.7042	4.2046	2.3455	5.1499	1.0918	6.4669	1.7891	6.5924		1.7906	6.5312	7.3673
H10	2.9414	2.9313	2.4091	4.5915	1.0906	5.5426	1.7806	5.6949	1.7906		5.3549	6.5312
H11	2.9414	2.9313	4.5915	2.4091	5.5426	1.0906	5.6949	1.7806	6.5312	5.3549		1.7906
H12	3.7042	4.2046	5.1499	2.3455	6.4669	1.0918	6.5924	1.7891	7.3673	6.5312	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.030	C1	S4	C6	102.031
S2	C1	S3	125.630	S2	C1	S4	125.630
S3	C1	S4	108.741	S3	C5	H7	110.732
S3	C5	H9	105.754	S3	C5	H10	110.459
S4	C6	H8	110.732	S4	C6	H11	110.459
S4	C6	H12	105.754	H7	C5	H9	110.134
H7	C5	H10	109.452	H8	C6	H11	109.452
H8	C6	H12	110.134	H9	C5	H10	110.263
H11	C6	H12	110.263

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

using model chemistry: B1B95/6-31G*

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	-0.394
2	S	-0.130
3	S	0.254
4	S	0.254
5	C	-0.656
6	C	-0.656
7	H	0.227
8	H	0.227
9	H	0.208
10	H	0.229
11	H	0.229
12	H	0.208

	x	y	z	Total
	0.000	-0.272	-0.019	0.273
CHELPG
AIM
ESP

	x	y	z
x	17.091	0.000	0.000
y	0.000	14.070	0.015
z	0.000	0.015	7.110

<r²>	330.361
(<r²>)^1/2	18.176

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

using model chemistry: B1B95/6-31G*

States and conformations

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