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	hartrees
Energy at 0K	-1297.972241
Energy at 298.15K	-1297.978627
HF Energy	-1297.972241
Nuclear repulsion energy	430.493412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3101	0.05
2	A'	3489	3081	1.33
3	A'	3322	2933	0.08
4	A'	1686	1488	5.10
5	A'	1663	1468	8.78
6	A'	1542	1362	0.57
7	A'	1337	1181	94.82
8	A'	1093	965	12.20
9	A'	1072	947	4.16
10	A'	871	769	0.11
11	A'	566	500	0.69
12	A'	486	429	0.16
13	A'	347	306	0.83
14	A'	287	253	0.65
15	A'	193	171	0.13
16	A'	90	79	1.35
17	A"	3512	3101	1.02
18	A"	3489	3080	0.00
19	A"	3322	2933	0.86
20	A"	1684	1487	13.69
21	A"	1663	1468	3.06
22	A"	1537	1357	13.09
23	A"	1091	963	10.06
24	A"	1069	944	1.48
25	A"	963	850	178.14
26	A"	861	760	0.00
27	A"	399	352	2.23
28	A"	330	292	1.51
29	A"	235	207	1.12
30	A"	95	84	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.047	0.000
S2	0.002	1.662	0.000
S3	-0.001	-1.021	1.436
S4	-0.001	-1.021	-1.436
C5	-0.001	0.236	2.740
C6	-0.001	0.236	-2.740
H7	-0.925	0.831	2.726
H8	-0.925	0.831	-2.726
H9	0.079	-0.277	3.707
H10	0.847	0.926	2.625
H11	0.847	0.926	-2.625
H12	0.079	-0.277	-3.707

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6147	1.7897	1.7897	2.7466	2.7466	2.9832	2.9832	3.7219	2.8957	2.8957	3.7219
S2	1.6147		3.0428	3.0428	3.0888	3.0888	2.9969	2.9969	4.1839	2.8542	2.8542	4.1839
S3	1.7897	3.0428		2.8725	1.8109	4.3614	2.4389	4.6487	2.3907	2.4338	4.5832	5.1973
S4	1.7897	3.0428	2.8725		4.3614	1.8109	4.6487	2.4389	5.1973	4.5832	2.4338	2.3907
C5	2.7466	3.0888	1.8109	4.3614		5.4801	1.0992	5.5757	1.0974	1.0991	5.4756	6.4678
C6	2.7466	3.0888	4.3614	1.8109	5.4801		5.5757	1.0992	6.4678	5.4756	1.0991	1.0974
H7	2.9832	2.9969	2.4389	4.6487	1.0992	5.5757		5.4525	1.7882	1.7770	5.6380	6.6046
H8	2.9832	2.9969	4.6487	2.4389	5.5757	1.0992	5.4525		6.6046	5.6380	1.7770	1.7882
H9	3.7219	4.1839	2.3907	5.1973	1.0974	6.4678	1.7882	6.6046		1.7908	6.4910	7.4138
H10	2.8957	2.8542	2.4338	4.5832	1.0991	5.4756	1.7770	5.6380	1.7908		5.2506	6.4910
H11	2.8957	2.8542	4.5832	2.4338	5.4756	1.0991	5.6380	1.7770	6.4910	5.2506		1.7908
H12	3.7219	4.1839	5.1973	2.3907	6.4678	1.0974	6.6046	1.7882	7.4138	6.4910	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	99.422	C1	S4	C6	99.422
S2	C1	S3	126.629	S2	C1	S4	126.629
S3	C1	S4	106.741	S3	C5	H7	111.520
S3	C5	H9	108.054	S3	C5	H10	111.138
S4	C6	H8	111.520	S4	C6	H11	111.138
S4	C6	H12	108.054	H7	C5	H9	108.989
H7	C5	H10	107.867	H8	C6	H11	107.867
H8	C6	H12	108.989	H9	C5	H10	109.234
H11	C6	H12	109.234

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

using model chemistry: B1B95/STO-3G

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	-0.308
2	S	0.004
3	S	0.188
4	S	0.188
5	C	-0.310
6	C	-0.310
7	H	0.091
8	H	0.091
9	H	0.090
10	H	0.093
11	H	0.093
12	H	0.090

	x	y	z	Total
	0.010	-0.267	0.000	0.267
CHELPG
AIM
ESP

	x	y	z
x	2.432	-0.012	0.000
y	-0.012	7.224	0.000
z	0.000	0.000	9.537

<r²>	328.415
(<r²>)^1/2	18.122

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

using model chemistry: B1B95/STO-3G

States and conformations

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