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	hartrees
Energy at 0K	-1312.641383
Energy at 298.15K	-1312.647369
HF Energy	-1312.641383
Nuclear repulsion energy	431.023052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3040	3.32
2	A	3143	3039	0.00
3	A	3135	3032	2.63
4	A	3135	3031	1.71
5	A	3048	2947	0.56
6	A	3047	2947	18.12
7	A	1472	1424	2.50
8	A	1469	1421	30.78
9	A	1454	1406	24.30
10	A	1454	1406	0.00
11	A	1357	1312	0.04
12	A	1349	1305	3.26
13	A	1082	1046	155.28
14	A	983	951	9.20
15	A	981	949	32.71
16	A	977	945	3.49
17	A	963	931	0.00
18	A	821	794	141.65
19	A	721	698	1.09
20	A	708	685	2.11
21	A	508	491	0.55
22	A	484	468	2.33
23	A	344	333	3.95
24	A	302	292	1.65
25	A	236	228	5.58
26	A	180	174	2.30
27	A	162	157	0.00
28	A	161	155	0.00
29	A	92	89	5.20
30	A	51	50	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.037	-0.000
S2	0.000	1.677	-0.000
S3	-1.423	-0.992	0.000
S4	1.423	-0.992	0.000
C5	-2.789	0.189	0.000
C6	2.789	0.189	-0.000
H7	-2.755	0.813	-0.889
H8	2.755	0.813	-0.889
H9	-3.691	-0.420	0.000
H10	-2.755	0.813	0.889
H11	2.755	0.813	0.889
H12	3.691	-0.420	-0.000

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6399	1.7561	1.7561	2.7927	2.7927	2.9972	2.9972	3.7191	2.9972	2.9972	3.7191
S2	1.6399		3.0247	3.0247	3.1606	3.1606	3.0214	3.0214	4.2450	3.0214	3.0214	4.2450
S3	1.7561	3.0247		2.8459	1.8056	4.3740	2.4130	4.6372	2.3391	2.4130	4.6374	5.1458
S4	1.7561	3.0247	2.8459		4.3740	1.8056	4.6374	2.4130	5.1458	4.6372	2.4130	2.3391
C5	2.7927	3.1606	1.8056	4.3740		5.5771	1.0864	5.6491	1.0887	1.0864	5.6491	6.5081
C6	2.7927	3.1606	4.3740	1.8056	5.5771		5.6492	1.0864	6.5081	5.6491	1.0864	1.0887
H7	2.9972	3.0214	2.4130	4.6374	1.0864	5.6492		5.5105	1.7847	1.7780	5.7902	6.6230
H8	2.9972	3.0214	4.6372	2.4130	5.6491	1.0864	5.5105		6.6229	5.7902	1.7780	1.7847
H9	3.7191	4.2450	2.3391	5.1458	1.0887	6.5081	1.7847	6.6229		1.7847	6.6229	7.3819
H10	2.9972	3.0214	2.4130	4.6372	1.0864	5.6491	1.7780	5.7902	1.7847		5.5105	6.6229
H11	2.9972	3.0214	4.6374	2.4130	5.6491	1.0864	5.7902	1.7780	6.6229	5.5105		1.7847
H12	3.7191	4.2450	5.1458	2.3391	6.5081	1.0887	6.6230	1.7847	7.3819	6.6229	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	103.263	C1	S4	C6	103.263
S2	C1	S3	125.878	S2	C1	S4	125.878
S3	C1	S4	108.245	S3	C5	H7	110.626
S3	C5	H9	105.123	S3	C5	H10	110.625
S4	C6	H8	110.625	S4	C6	H11	110.625
S4	C6	H12	105.123	H7	C5	H9	110.273
H7	C5	H10	109.839	H8	C6	H11	109.839
H8	C6	H12	110.273	H9	C5	H10	110.273
H11	C6	H12	110.273

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.400
3	S	-0.328
4	S	-0.328
5	C	-0.370
6	C	-0.370
7	H	0.196
8	H	0.196
9	H	0.165
10	H	0.196
11	H	0.196
12	H	0.165

	x	y	z
x	20.668	0.000	-0.001
y	0.000	16.807	-0.000
z	-0.001	-0.000	10.196

<r²>	334.025
(<r²>)^1/2	18.276

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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