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	hartrees
Energy at 0K	-1312.554168
Energy at 298.15K	-1312.559783
HF Energy	-1312.554168
Nuclear repulsion energy	434.461150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3049	1.40
2	A	3183	3048	0.00
3	A	3181	3046	1.16
4	A	3180	3046	2.94
5	A	3072	2942	0.78
6	A	3072	2942	10.43
7	A	1449	1388	2.01
8	A	1446	1384	33.48
9	A	1430	1370	21.22
10	A	1430	1369	0.04
11	A	1336	1280	0.37
12	A	1327	1271	1.14
13	A	1121	1074	170.47
14	A	969	928	4.91
15	A	968	927	30.35
16	A	965	925	14.73
17	A	955	915	0.01
18	A	856	819	127.66
19	A	748	717	1.98
20	A	739	708	1.09
21	A	522	500	0.66
22	A	484	464	0.71
23	A	345	330	2.72
24	A	299	286	1.42
25	A	221	212	7.84
26	A	165	158	1.99
27	A	99	95	5.19
28	A	74	71	0.00
29	A	54	52	0.44
30	A	41	39	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.022	0.000
S2	-0.000	1.656	0.000
S3	1.418	-0.995	0.000
S4	-1.418	-0.995	0.000
C5	2.742	0.214	-0.000
C6	-2.742	0.214	-0.000
H7	2.682	0.838	0.891
H8	-2.682	0.838	0.891
H9	3.667	-0.364	-0.002
H10	2.680	0.840	-0.890
H11	-2.681	0.840	-0.890
H12	-3.667	-0.364	-0.002

	C1	S2	S3	S4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.6343	1.7444	1.7444	2.7491	2.7490	2.9420	2.9419	3.6869	2.9403	2.9404	3.6869
S2	1.6343		3.0062	3.0062	3.0982	3.0982	2.9424	2.9423	4.1864	2.9399	2.9399	4.1864
S3	1.7444	3.0062		2.8351	1.7937	4.3321	2.3985	4.5785	2.3358	2.3984	4.5773	5.1231
S4	1.7444	3.0062	2.8351		4.3321	1.7937	4.5786	2.3985	5.1231	4.5773	2.3984	2.3358
C5	2.7491	3.0982	1.7937	4.3321		5.4846	1.0891	5.5326	1.0905	1.0891	5.5308	6.4350
C6	2.7490	3.0982	4.3321	1.7937	5.4846		5.5327	1.0891	6.4350	5.5307	1.0891	1.0905
H7	2.9420	2.9424	2.3985	4.5786	1.0891	5.5327		5.3648	1.7918	1.7801	5.6507	6.5233
H8	2.9419	2.9423	4.5785	2.3985	5.5326	1.0891	5.3648		6.5232	5.6506	1.7801	1.7918
H9	3.6869	4.1864	2.3358	5.1231	1.0905	6.4350	1.7918	6.5232		1.7918	6.5211	7.3332
H10	2.9403	2.9399	2.3984	4.5773	1.0891	5.5307	1.7801	5.6506	1.7918		5.3610	6.5211
H11	2.9404	2.9399	4.5773	2.3984	5.5308	1.0891	5.6507	1.7801	6.5211	5.3610		1.7919
H12	3.6869	4.1864	5.1231	2.3358	6.4350	1.0905	6.5233	1.7918	7.3332	6.5211	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S3	C5	101.962	C1	S4	C6	101.962
S2	C1	S3	125.648	S2	C1	S4	125.647
S3	C1	S4	108.705	S3	C5	H7	110.211
S3	C5	H9	105.560	S3	C5	H10	110.201
S4	C6	H8	110.210	S4	C6	H11	110.201
S4	C6	H12	105.560	H7	C5	H9	110.588
H7	C5	H10	109.629	H8	C6	H11	109.629
H8	C6	H12	110.588	H9	C5	H10	110.592
H11	C6	H12	110.593

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

using model chemistry: B1B95/6-31G(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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.126
2	S	-0.341
3	S	0.006
4	S	0.006
5	C	-0.429
6	C	-0.429
7	H	0.184
8	H	0.184
9	H	0.163
10	H	0.184
11	H	0.184
12	H	0.163

<r²>	326.895
(<r²>)^1/2	18.080

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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