CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-556.259743
Energy at 298.15K
HF Energy	-556.043859
Nuclear repulsion energy	240.576126

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3025	8.76
2	A	3173	3012	12.20
3	A	3168	3007	25.93
4	A	3165	3005	24.33
5	A	3153	2993	36.42
6	A	3145	2986	12.65
7	A	3089	2932	23.22
8	A	3081	2925	24.85
9	A	3078	2922	20.62
10	A	3075	2918	20.30
11	A	1558	1479	7.10
12	A	1549	1471	4.51
13	A	1540	1462	8.93
14	A	1538	1460	3.29
15	A	1532	1454	3.78
16	A	1518	1441	8.82
17	A	1465	1391	3.77
18	A	1448	1375	4.98
19	A	1414	1342	3.90
20	A	1381	1311	1.85
21	A	1322	1255	33.75
22	A	1214	1153	9.73
23	A	1161	1102	1.17
24	A	1109	1052	3.38
25	A	1010	959	7.70
26	A	1002	951	5.08
27	A	985	935	0.43
28	A	957	908	1.36
29	A	911	865	0.83
30	A	743	705	0.89
31	A	652	619	2.03
32	A	430	409	0.95
33	A	351	333	0.72
34	A	335	318	0.37
35	A	261	248	0.06
36	A	236	224	0.01
37	A	212	201	0.48
38	A	164	155	0.49
39	A	68	65	1.86

Unscaled Zero Point Vibrational Energy (zpe) 29691.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 28182.7 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 B2PLYP/6-31G*

A	B	C
0.20053	0.09106	0.07014

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.089	0.371	0.294
S2	0.765	-0.715	-0.318
C3	-0.720	0.125	0.367
C4	-0.968	1.495	-0.263
C5	-1.911	-0.812	0.160
H6	3.035	-0.103	0.027
H7	2.056	1.361	-0.165
H8	2.044	0.469	1.382
H9	-0.547	0.245	1.443
H10	-0.124	2.173	-0.114
H11	-1.751	-1.775	0.651
H12	-1.140	1.396	-1.338
H13	-1.852	1.960	0.188
H14	-2.818	-0.360	0.573
H15	-2.080	-0.995	-0.906

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8185	2.8209	3.3041	4.1729	1.0914	1.0915	1.0928	2.8779	2.8832	4.4128	3.7608	4.2503	4.9686	4.5483
S2	1.8185		1.8388	2.8086	2.7197	2.3767	2.4490	2.4349	2.3965	3.0287	2.8968	3.0212	3.7762	3.7088	2.9188
C3	2.8209	1.8388		1.5276	1.5291	3.7778	3.0848	2.9650	1.0961	2.1865	2.1798	2.1680	2.1634	2.1626	2.1733
C4	3.3041	2.8086	1.5276		2.5276	4.3199	3.0283	3.5818	2.1559	1.0928	3.4838	1.0935	1.0957	2.7495	2.8013
C5	4.1729	2.7197	1.5291	2.5276		4.9983	4.5342	4.3331	2.1500	3.4897	1.0925	2.7776	2.7734	1.0943	1.0943
H6	1.0914	2.3767	3.7778	4.3199	4.9983		1.7713	1.7729	3.8674	3.8964	5.1078	4.6419	5.3069	5.8840	5.2760
H7	1.0915	2.4490	3.0848	3.0283	4.5342	1.7713		1.7849	3.2562	2.3272	4.9985	3.4049	3.9688	5.2207	4.8171
H8	1.0928	2.4349	2.9650	3.5818	4.3331	1.7729	1.7849		2.6017	3.1374	4.4688	4.2894	4.3390	4.9982	4.9384
H9	2.8779	2.3965	1.0961	2.1559	2.1500	3.8674	3.2562	2.6017		2.5139	2.4807	3.0677	2.4941	2.5060	3.0663
H10	2.8832	3.0287	2.1865	1.0928	3.4897	3.8964	2.3272	3.1374	2.5139		4.3377	1.7704	1.7662	3.7607	3.8063
H11	4.4128	2.8968	2.1798	3.4838	1.0925	5.1078	4.9985	4.4688	2.4807	4.3377		3.7929	3.7652	1.7736	1.7724
H12	3.7608	3.0212	2.1680	1.0935	2.7776	4.6419	3.4049	4.2894	3.0677	1.7704	3.7929		1.7753	3.0902	2.6054
H13	4.2503	3.7762	2.1634	1.0957	2.7734	5.3069	3.9688	4.3390	2.4941	1.7662	3.7652	1.7753		2.5431	3.1591
H14	4.9686	3.7088	2.1626	2.7495	1.0943	5.8840	5.2207	4.9982	2.5060	3.7607	1.7736	3.0902	2.5431		1.7694
H15	4.5483	2.9188	2.1733	2.8013	1.0943	5.2760	4.8171	4.9384	3.0663	3.8063	1.7724	2.6054	3.1591	1.7694

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.940	S2	C1	H6	106.849
S2	C1	H7	112.197	S2	C1	H8	111.052
S2	C3	C4	112.758	S2	C3	C5	107.354
S2	C3	H9	106.732	C3	C4	H10	112.041
C3	C4	H12	110.514	C3	C4	H13	110.023
C3	C5	H11	111.415	C3	C5	H14	109.941
C3	C5	H15	110.788	C4	C3	C5	111.561
C4	C3	H9	109.406	C5	C3	H9	108.846
H6	C1	H7	108.475	H6	C1	H8	108.526
H7	C1	H8	109.608	H10	C4	H12	108.146
H10	C4	H13	107.613	H11	C5	H14	108.403
H11	C5	H15	108.290	H12	C4	H13	108.383
H14	C5	H15	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.614
2	S	0.097
3	C	-0.256
4	C	-0.453
5	C	-0.470
6	H	0.190
7	H	0.183
8	H	0.179
9	H	0.169
10	H	0.156
11	H	0.173
12	H	0.167
13	H	0.153
14	H	0.158
15	H	0.167

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.589	-0.025	-0.067
y	-0.025	8.360	0.303
z	-0.067	0.303	7.291

<r²> (average value of r²) Å²

<r²>	183.666
(<r²>)^1/2	13.552

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

using model chemistry: B2PLYP/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)