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	hartrees
Energy at 0K	-50.898860
Energy at 298.15K	-50.904601
HF Energy	-50.898860
Nuclear repulsion energy	111.028318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3083	16.52
2	A	3163	3083	0.00
3	A	3154	3074	7.18
4	A	3154	3073	5.99
5	A	3029	2952	2.84
6	A	3029	2952	34.74
7	A	1484	1446	2.53
8	A	1482	1444	34.41
9	A	1468	1431	34.33
10	A	1468	1431	0.01
11	A	1375	1340	0.11
12	A	1369	1334	2.73
13	A	1043	1016	58.77
14	A	999	974	6.00
15	A	994	969	7.34
16	A	984	959	100.03
17	A	984	959	0.10
18	A	789	769	174.87
19	A	673	656	1.49
20	A	658	641	1.59
21	A	463	451	0.34
22	A	454	442	2.24
23	A	331	323	3.69
24	A	283	276	1.55
25	A	222	217	6.77
26	A	170	165	1.77
27	A	135	132	0.00
28	A	135	131	0.00
29	A	80	78	6.88
30	A	61	60	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	-0.037	0.000
S2	0.000	1.667	0.000
S3	1.490	-1.112	0.000
S4	-1.490	-1.112	-0.000
C5	2.895	0.158	-0.000
C6	-2.895	0.158	0.000
H7	2.830	0.777	0.896
H8	-2.830	0.777	0.896
H9	3.810	-0.441	-0.000
H10	2.830	0.777	-0.896
H11	-2.830	0.777	-0.896
H12	-3.810	-0.441	-0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.7039	1.8374	1.8374	2.9013	2.9013	3.0781	3.0783	3.8312	3.0781	3.0779	3.8312
S2	1.7039		3.1531	3.1531	3.2645	3.2645	3.0989	3.0995	4.3539	3.0990	3.0987	4.3540
S3	1.8374	3.1531		2.9804	1.8933	4.5650	2.4831	4.7996	2.4149	2.4831	4.7994	5.3424
S4	1.8374	3.1531	2.9804		4.5650	1.8933	4.7995	2.4831	5.3424	4.7994	2.4831	2.4149
C5	2.9013	3.2645	1.8933	4.5650		5.7895	1.0912	5.8277	1.0935	1.0912	5.8272	6.7313
C6	2.9013	3.2645	4.5650	1.8933	5.7895		5.8275	1.0912	6.7313	5.8274	1.0912	1.0935
H7	3.0781	3.0989	2.4831	4.7995	1.0912	5.8275		5.6603	1.8016	1.7923	5.9367	6.8099
H8	3.0783	3.0995	4.7996	2.4831	5.8277	1.0912	5.6603		6.8101	5.9373	1.7923	1.8016
H9	3.8312	4.3539	2.4149	5.3424	1.0935	6.7313	1.8016	6.8101		1.8016	6.8097	7.6198
H10	3.0781	3.0990	2.4831	4.7994	1.0912	5.8274	1.7923	5.9373	1.8016		5.6598	6.8098
H11	3.0779	3.0987	4.7994	2.4831	5.8272	1.0912	5.9367	1.7923	6.8097	5.6598		1.8016
H12	3.8312	4.3540	5.3424	2.4149	6.7313	1.0935	6.8099	1.8016	7.6198	6.8098	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	102.084	C1	S4	C6	102.086
S2	C1	S3	125.802	S2	C1	S4	125.804
S3	C1	S4	108.394	S3	C5	H7	109.663
S3	C5	H9	104.707	S3	C5	H10	109.664
S4	C6	H8	109.665	S4	C6	H11	109.664
S4	C6	H12	104.709	H7	C5	H9	111.113
H7	C5	H10	110.426	H8	C6	H11	110.425
H8	C6	H12	111.111	H9	C5	H10	111.113
H11	C6	H12	111.112

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

using model chemistry: B3LYP/CEP-121G

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	-0.681
2	S	0.008
3	S	0.404
4	S	0.404
5	C	-0.677
6	C	-0.677
7	H	0.210
8	H	0.210
9	H	0.191
10	H	0.210
11	H	0.210
12	H	0.191

	x	y	z
x	19.488	-0.007	-0.000
y	-0.007	15.722	-0.001
z	-0.000	-0.001	7.386

<r²>	226.532
(<r²>)^1/2	15.051

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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