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	hartrees
Energy at 0K	-1311.808124
Energy at 298.15K	-1311.813945
HF Energy	-1311.808124
Nuclear repulsion energy	429.896067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3071	1.41
2	A	3102	3070	0.00
3	A	3100	3068	1.15
4	A	3099	3067	1.98
5	A	2995	2964	0.57
6	A	2995	2964	10.84
7	A	1411	1397	1.79
8	A	1408	1393	33.37
9	A	1394	1380	20.00
10	A	1394	1380	0.00
11	A	1294	1281	0.13
12	A	1285	1272	2.00
13	A	1075	1064	145.88
14	A	945	936	16.80
15	A	943	933	16.37
16	A	940	930	5.79
17	A	925	916	0.00
18	A	812	803	124.47
19	A	718	710	1.63
20	A	709	701	1.72
21	A	500	494	0.64
22	A	464	459	0.85
23	A	334	330	4.13
24	A	295	292	1.07
25	A	230	228	7.46
26	A	174	172	2.10
27	A	150	148	0.04
28	A	148	146	0.00
29	A	92	91	5.69
30	A	53	53	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.032	-0.000
S2	0.000	1.681	-0.000
S3	1.428	-1.003	-0.000
S4	-1.428	-1.003	0.000
C5	2.776	0.205	-0.000
C6	-2.776	0.205	0.000
H7	2.723	0.835	0.898
H8	-2.722	0.835	0.899
H9	3.700	-0.391	-0.000
H10	2.722	0.835	-0.899
H11	-2.723	0.835	-0.898
H12	-3.700	-0.391	0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6496	1.7640	1.7640	2.7812	2.7812	2.9773	2.9773	3.7243	2.9772	2.9773	3.7243
S2	1.6496		3.0411	3.0411	3.1439	3.1439	2.9892	2.9893	4.2412	2.9892	2.9892	4.2412
S3	1.7640	3.0411		2.8565	1.8102	4.3744	2.4212	4.6276	2.3529	2.4212	4.6277	5.1648
S4	1.7640	3.0411	2.8565		4.3744	1.8102	4.6277	2.4212	5.1648	4.6276	2.4212	2.3529
C5	2.7812	3.1439	1.8102	4.3744		5.5516	1.0986	5.6066	1.1002	1.0986	5.6067	6.5034
C6	2.7812	3.1439	4.3744	1.8102	5.5516		5.6066	1.0986	6.5034	5.6067	1.0986	1.1002
H7	2.9773	2.9892	2.4212	4.6277	1.0986	5.6066		5.4448	1.8076	1.7972	5.7338	6.6000
H8	2.9773	2.9893	4.6276	2.4212	5.6066	1.0986	5.4448		6.6000	5.7338	1.7972	1.8076
H9	3.7243	4.2412	2.3529	5.1648	1.1002	6.5034	1.8076	6.6000		1.8076	6.6001	7.4003
H10	2.9772	2.9892	2.4212	4.6276	1.0986	5.6067	1.7972	5.7338	1.8076		5.4449	6.6001
H11	2.9773	2.9892	4.6277	2.4212	5.6067	1.0986	5.7338	1.7972	6.6001	5.4449		1.8076
H12	3.7243	4.2412	5.1648	2.3529	6.5034	1.1002	6.6000	1.8076	7.4003	6.6001	1.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.173	C1	S4	C6	102.173
S2	C1	S3	125.936	S2	C1	S4	125.936
S3	C1	S4	108.128	S3	C5	H7	110.278
S3	C5	H9	105.267	S3	C5	H10	110.278
S4	C6	H8	110.278	S4	C6	H11	110.278
S4	C6	H12	105.267	H7	C5	H9	110.591
H7	C5	H10	109.762	H8	C6	H11	109.762
H8	C6	H12	110.591	H9	C5	H10	110.591
H11	C6	H12	110.591

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.136
2	S	-0.340
3	S	-0.004
4	S	-0.004
5	C	-0.425
6	C	-0.425
7	H	0.184
8	H	0.184
9	H	0.162
10	H	0.184
11	H	0.184
12	H	0.162

	x	y	z
x	19.091	0.000	-0.001
y	0.000	14.933	-0.000
z	-0.001	-0.000	8.231

<r²>	333.482
(<r²>)^1/2	18.261

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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