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	hartrees
Energy at 0K	-1312.599866
Energy at 298.15K	-1312.605501
HF Energy	-1312.599866
Nuclear repulsion energy	432.445768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3057	2.56
2	A	3192	3057	2.16
3	A	3191	3057	3.23
4	A	3190	3056	0.13
5	A	3078	2948	1.94
6	A	3077	2948	15.64
7	A	1423	1363	3.16
8	A	1420	1360	33.87
9	A	1406	1347	16.50
10	A	1406	1347	9.98
11	A	1315	1260	0.50
12	A	1304	1250	1.08
13	A	1120	1073	173.57
14	A	963	923	32.83
15	A	959	919	13.55
16	A	957	916	6.10
17	A	944	904	0.16
18	A	858	822	131.78
19	A	747	716	1.87
20	A	737	706	0.50
21	A	521	499	0.79
22	A	477	456	2.03
23	A	345	331	2.74
24	A	301	288	1.44
25	A	228	218	6.40
26	A	173	166	2.21
27	A	102	97	4.58
28	A	69	66	0.02
29	A	54	51	0.86
30	A	38	37	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.019	0.000
S2	-0.000	1.662	0.000
S3	1.427	-1.000	-0.002
S4	-1.427	-1.000	0.002
C5	2.753	0.219	0.002
C6	-2.753	0.219	-0.002
H7	2.701	0.831	0.905
H8	-2.680	0.856	0.883
H9	3.682	-0.359	-0.018
H10	2.678	0.857	-0.882
H11	-2.699	0.832	-0.905
H12	-3.682	-0.359	0.015

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6435	1.7534	1.7534	2.7604	2.7603	2.9618	2.9432	3.7010	2.9420	2.9602	3.7009
S2	1.6435		3.0205	3.0204	3.1084	3.1082	2.9672	2.9346	4.1999	2.9328	2.9646	4.1998
S3	1.7534	3.0205		2.8544	1.8010	4.3543	2.4075	4.5930	2.3438	2.4059	4.6037	5.1489
S4	1.7534	3.0204	2.8544		4.3544	1.8010	4.6050	2.4060	5.1489	4.5919	2.4073	2.3438
C5	2.7604	3.1084	1.8010	4.3544		5.5061	1.0926	5.5408	1.0939	1.0926	5.5604	6.4606
C6	2.7603	3.1082	4.3543	1.8010	5.5061		5.5623	1.0926	6.4605	5.5391	1.0926	1.0938
H7	2.9618	2.9672	2.4075	4.6050	1.0926	5.5623		5.3807	1.7972	1.7880	5.6945	6.5529
H8	2.9432	2.9346	4.5930	2.4060	5.5408	1.0926	5.3807		6.5388	5.6417	1.7880	1.7979
H9	3.7010	4.1999	2.3438	5.1489	1.0939	6.4605	1.7972	6.5388		1.7979	6.5507	7.3633
H10	2.9420	2.9328	2.4059	4.5919	1.0926	5.5391	1.7880	5.6417	1.7979		5.3771	6.5370
H11	2.9602	2.9646	4.6037	2.4073	5.5604	1.0926	5.6945	1.7880	6.5507	5.3771		1.7973
H12	3.7009	4.1998	5.1489	2.3438	6.4606	1.0938	6.5529	1.7979	7.3633	6.5370	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	101.894	C1	S4	C6	101.890
S2	C1	S3	125.514	S2	C1	S4	125.512
S3	C1	S4	108.974	S3	C5	H7	110.193
S3	C5	H9	105.502	S3	C5	H10	110.073
S4	C6	H8	110.080	S4	C6	H11	110.181
S4	C6	H12	105.504	H7	C5	H9	110.561
H7	C5	H10	109.813	H8	C6	H11	109.811
H8	C6	H12	110.625	H9	C5	H10	110.626
H11	C6	H12	110.568

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.262
2	S	-0.210
3	S	0.292
4	S	0.292
5	C	0.436
6	C	0.436
7	H	-0.125
8	H	-0.124
9	H	-0.243
10	H	-0.124
11	H	-0.125
12	H	-0.243

	x	y	z	Total
	0.000	-0.323	-0.001	0.323
CHELPG
AIM
ESP

	x	y	z
x	20.331	0.006	0.001
y	0.006	16.581	-0.002
z	0.001	-0.002	10.117

<r²>	330.175
(<r²>)^1/2	18.171

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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