CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-595.014604
Energy at 298.15K	-595.027360
HF Energy	-593.942791
Nuclear repulsion energy	327.400800

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3028	6.53
2	A'	3168	3015	21.16
3	A'	3153	3000	25.49
4	A'	3147	2994	27.52
5	A'	3083	2934	22.10
6	A'	3065	2916	26.13
7	A'	3062	2914	18.91
8	A'	1526	1452	9.40
9	A'	1512	1438	12.41
10	A'	1499	1426	3.57
11	A'	1494	1421	3.52
12	A'	1424	1355	3.29
13	A'	1396	1329	9.30
14	A'	1356	1290	1.40
15	A'	1257	1196	0.18
16	A'	1207	1149	31.29
17	A'	1054	1002	2.66
18	A'	973	926	5.78
19	A'	957	910	0.74
20	A'	847	806	0.18
21	A'	755	718	0.39
22	A'	607	577	1.99
23	A'	414	394	0.02
24	A'	364	346	0.20
25	A'	323	308	0.02
26	A'	278	264	0.01
27	A'	226	215	0.48
28	A"	3181	3027	6.17
29	A"	3166	3013	14.89
30	A"	3162	3008	7.75
31	A"	3144	2991	1.55
32	A"	3061	2912	17.78
33	A"	1513	1439	3.02
34	A"	1496	1424	4.49
35	A"	1487	1415	2.50
36	A"	1475	1404	4.84
37	A"	1396	1328	11.36
38	A"	1253	1192	1.62
39	A"	1044	994	0.10
40	A"	977	930	2.08
41	A"	965	918	0.01
42	A"	948	902	0.05
43	A"	396	377	0.42
44	A"	308	293	0.39
45	A"	276	263	0.15
46	A"	229	218	0.19
47	A"	177	168	0.70
48	A"	33	31	1.65

Unscaled Zero Point Vibrational Energy (zpe) 35507.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33785.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/Def2TZVPP

A	B	C
0.12632	0.07217	0.06642

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.697	-1.042	0.000
C2	-0.028	0.665	0.000
C3	-1.268	1.551	0.000
C4	0.797	-2.047	0.000
H5	0.458	-3.081	0.000
H6	-0.966	2.600	0.000
C7	0.797	0.928	1.252
C8	0.797	0.928	-1.252
H9	1.396	-1.881	0.891
H10	1.396	-1.881	-0.891
H11	0.210	0.736	-2.149
H12	0.210	0.736	2.149
H13	1.124	1.970	1.265
H14	1.124	1.970	-1.265
H15	1.689	0.304	1.282
H16	1.689	0.304	-1.282
H17	-1.877	1.368	-0.885
H18	-1.877	1.368	0.885

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8330	2.6548	1.8014	2.3436	3.6513	2.7715	2.7715	2.4253	2.4253	2.9327	2.9327	3.7400	3.7400	3.0244	3.0244	2.8248	2.8248
C2	1.8330		1.5243	2.8347	3.7768	2.1506	1.5223	1.5223	3.0500	3.0500	2.1629	2.1629	2.1518	2.1518	2.1725	2.1725	2.1670	2.1670
C3	2.6548	1.5243		4.1488	4.9429	1.0911	2.4938	2.4938	4.4351	4.4351	2.7320	2.7320	2.7376	2.7376	3.4554	3.4554	1.0895	1.0895
C4	1.8014	2.8347	4.1488		1.0877	4.9704	3.2283	3.2283	1.0868	1.0868	3.5652	3.5652	4.2247	4.2247	2.8225	2.8225	4.4268	4.4268
H5	2.3436	3.7768	4.9429	1.0877		5.8563	4.2136	4.2136	1.7649	1.7649	4.3873	4.3873	5.2494	5.2494	3.8229	3.8229	5.1014	5.1014
H6	3.6513	2.1506	1.0911	4.9704	5.8563		2.7332	2.7332	5.1431	5.1431	3.0776	3.0776	2.5225	2.5225	3.7366	3.7366	1.7689	1.7689
C7	2.7715	1.5223	2.4938	3.2283	4.2136	2.7332		2.5042	2.8949	3.5839	3.4564	1.0887	1.0922	2.7436	1.0889	2.7580	3.4508	2.7346
C8	2.7715	1.5223	2.4938	3.2283	4.2136	2.7332	2.5042		3.5839	2.8949	1.0887	3.4564	2.7436	1.0922	2.7580	1.0889	2.7346	3.4508
H9	2.4253	3.0500	4.4351	1.0868	1.7649	5.1431	2.8949	3.5839		1.7826	4.1832	3.1366	3.8789	4.4221	2.2386	3.0955	4.9418	4.6117
H10	2.4253	3.0500	4.4351	1.0868	1.7649	5.1431	3.5839	2.8949	1.7826		3.1366	4.1832	4.4221	3.8789	3.0955	2.2386	4.6117	4.9418
H11	2.9327	2.1629	2.7320	3.5652	4.3873	3.0776	3.4564	1.0887	4.1832	3.1366		4.2973	3.7429	1.7717	3.7607	1.7678	2.5201	3.7354
H12	2.9327	2.1629	2.7320	3.5652	4.3873	3.0776	1.0887	3.4564	3.1366	4.1832	4.2973		1.7717	3.7429	1.7678	3.7607	3.7354	2.5201
H13	3.7400	2.1518	2.7376	4.2247	5.2494	2.5225	1.0922	2.7436	3.8789	4.4221	3.7429	1.7717		2.5295	1.7597	3.0955	3.7397	3.0839
H14	3.7400	2.1518	2.7376	4.2247	5.2494	2.5225	2.7436	1.0922	4.4221	3.8789	1.7717	3.7429	2.5295		3.0955	1.7597	3.0839	3.7397
H15	3.0244	2.1725	3.4554	2.8225	3.8229	3.7366	1.0889	2.7580	2.2386	3.0955	3.7607	1.7678	1.7597	3.0955		2.5639	4.3057	3.7421
H16	3.0244	2.1725	3.4554	2.8225	3.8229	3.7366	2.7580	1.0889	3.0955	2.2386	1.7678	3.7607	3.0955	1.7597	2.5639		3.7421	4.3057
H17	2.8248	2.1670	1.0895	4.4268	5.1014	1.7689	3.4508	2.7346	4.9418	4.6117	2.5201	3.7354	3.7397	3.0839	4.3057	3.7421		1.7691
H18	2.8248	2.1670	1.0895	4.4268	5.1014	1.7689	2.7346	3.4508	4.6117	4.9418	3.7354	2.5201	3.0839	3.7397	3.7421	4.3057	1.7691

picture of Propane, 2-methyl-2-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	104.132	S1	C2	C7	111.043
S1	C2	C8	111.043	S1	C4	H5	105.762
S1	C4	H9	111.830	S1	C4	H10	111.830
C2	S1	C4	102.511	C2	C3	H6	109.511
C2	C3	H17	110.916	C2	C3	H18	110.916
C2	C7	H12	110.767	C2	C7	H13	109.678
C2	C7	H15	111.526	C2	C8	H11	110.767
C2	C8	H14	109.678	C2	C8	H16	111.526
C3	C2	C7	109.882	C3	C2	C8	109.882
H5	C4	H9	108.511	H5	C4	H10	108.511
H6	C3	H17	108.429	H6	C3	H18	108.429
C7	C2	C8	110.672	H9	C4	H10	110.197
H11	C8	H14	108.658	H11	C8	H16	108.545
H12	C7	H13	108.658	H12	C7	H15	108.545
H13	C7	H15	107.567	H14	C8	H16	107.567
H17	C3	H18	108.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: MP2/Def2TZVPP

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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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)