CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-595.942021
Energy at 298.15K	-595.954741
Nuclear repulsion energy	325.469915

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3014	7.64
2	A	3120	3000	27.35
3	A	3105	2985	27.68
4	A	3096	2977	35.17
5	A	3044	2927	27.18
6	A	3034	2918	33.06
7	A	3029	2912	27.18
8	A	1510	1452	9.16
9	A	1494	1436	10.82
10	A	1481	1424	2.14
11	A	1473	1417	7.24
12	A	1420	1365	3.51
13	A	1391	1338	10.51
14	A	1346	1294	1.21
15	A	1245	1198	0.78
16	A	1193	1147	42.69
17	A	1045	1005	2.86
18	A	967	929	6.81
19	A	943	907	0.91
20	A	821	790	0.24
21	A	734	705	0.40
22	A	585	563	2.92
23	A	417	401	0.01
24	A	358	344	0.58
25	A	315	303	0.01
26	A	272	261	0.02
27	A	216	208	0.42
28	A	3126	3006	8.46
29	A	3119	2999	27.28
30	A	3115	2995	4.56
31	A	3092	2973	3.01
32	A	3025	2909	19.67
33	A	1496	1438	3.28
34	A	1479	1422	3.03
35	A	1470	1414	3.06
36	A	1458	1402	5.19
37	A	1392	1338	12.28
38	A	1240	1192	3.52
39	A	1037	997	0.10
40	A	969	932	2.36
41	A	961	924	0.09
42	A	934	898	0.12
43	A	395	380	0.33
44	A	299	288	0.64
45	A	269	258	0.12
46	A	227	218	0.04
47	A	172	166	0.89
48	A	60	57	1.74

Unscaled Zero Point Vibrational Energy (zpe) 35059.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33713.0 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 B3PW91/cc-pVTZ

A	B	C
0.12585	0.07070	0.06526

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.728	-1.020	0.000
C2	0.000	0.681	0.000
C3	-1.220	1.600	0.000
C4	0.713	-2.111	0.000
H5	0.314	-3.125	0.000
H6	-0.895	2.644	0.000
C7	0.833	0.915	1.256
C8	0.833	0.915	-1.256
H9	1.324	-1.983	0.893
H10	1.324	-1.983	-0.893
H11	0.240	0.749	-2.156
H12	0.240	0.749	2.156
H13	1.202	1.945	1.272
H14	1.202	1.945	-1.272
H15	1.704	0.258	1.294
H16	1.704	0.258	-1.294
H17	-1.837	1.436	-0.885
H18	-1.837	1.436	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		1.8499	2.6661	1.8080	2.3490	3.6675	2.7855	2.7855	2.4368	2.4368	2.9517	2.9517	3.7597	3.7597	3.0366	3.0366	2.8366	2.8366
C2	1.8499		1.5275	2.8816	3.8187	2.1573	1.5252	1.5252	3.1061	3.1061	2.1701	2.1701	2.1592	2.1592	2.1805	2.1805	2.1746	2.1746
C3	2.6661	1.5275		4.1848	4.9682	1.0928	2.5021	2.5021	4.4846	4.4846	2.7391	2.7391	2.7571	2.7571	3.4671	3.4671	1.0913	1.0913
C4	1.8080	2.8816	4.1848		1.0897	5.0195	3.2787	3.2787	1.0896	1.0896	3.6126	3.6126	4.2791	4.2791	2.8755	2.8755	4.4580	4.4580
H5	2.3490	3.8187	4.9682	1.0897		5.8941	4.2626	4.2626	1.7670	1.7670	4.4339	4.4339	5.3023	5.3023	3.8796	3.8796	5.1203	5.1203
H6	3.6675	2.1573	1.0928	5.0195	5.8941		2.7478	2.7478	5.2087	5.2087	3.0863	3.0863	2.5500	2.5500	3.7570	3.7570	1.7689	1.7689
C7	2.7855	1.5252	2.5021	3.2787	4.2626	2.7478		2.5116	2.9619	3.6413	3.4666	1.0906	1.0942	2.7545	1.0912	2.7728	3.4618	2.7460
C8	2.7855	1.5252	2.5021	3.2787	4.2626	2.7478	2.5116		3.6413	2.9619	1.0906	3.4666	2.7545	1.0942	2.7728	1.0912	2.7460	3.4618
H9	2.4368	3.1061	4.4846	1.0896	1.7670	5.2087	2.9619	3.6413		1.7862	4.2349	3.1990	3.9485	4.4872	2.3083	3.1543	4.9849	4.6572
H10	2.4368	3.1061	4.4846	1.0896	1.7670	5.2087	3.6413	2.9619	1.7862		3.1990	4.2349	4.4872	3.9485	3.1543	2.3083	4.6572	4.9849
H11	2.9517	2.1701	2.7391	3.6126	4.4339	3.0863	3.4666	1.0906	4.2349	3.1990		4.3114	3.7559	1.7714	3.7790	1.7681	2.5305	3.7458
H12	2.9517	2.1701	2.7391	3.6126	4.4339	3.0863	1.0906	3.4666	3.1990	4.2349	4.3114		1.7714	3.7559	1.7681	3.7790	3.7458	2.5305
H13	3.7597	2.1592	2.7571	4.2791	5.3023	2.5500	1.0942	2.7545	3.9485	4.4872	3.7559	1.7714		2.5441	1.7600	3.1113	3.7614	3.1059
H14	3.7597	2.1592	2.7571	4.2791	5.3023	2.5500	2.7545	1.0942	4.4872	3.9485	1.7714	3.7559	2.5441		3.1113	1.7600	3.1059	3.7614
H15	3.0366	2.1805	3.4671	2.8755	3.8796	3.7570	1.0912	2.7728	2.3083	3.1543	3.7790	1.7681	1.7600	3.1113		2.5872	4.3210	3.7542
H16	3.0366	2.1805	3.4671	2.8755	3.8796	3.7570	2.7728	1.0912	3.1543	2.3083	1.7681	3.7790	3.1113	1.7600	2.5872		3.7542	4.3210
H17	2.8366	2.1746	1.0913	4.4580	5.1203	1.7689	3.4618	2.7460	4.9849	4.6572	2.5305	3.7458	3.7614	3.1059	4.3210	3.7542		1.7692
H18	2.8366	2.1746	1.0913	4.4580	5.1203	1.7689	2.7460	3.4618	4.6572	4.9849	3.7458	2.5305	3.1059	3.7614	3.7542	4.3210	1.7692

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	103.847	S1	C2	C7	110.873
S1	C2	C8	110.873	S1	C4	H5	105.627
S1	C4	H9	112.095	S1	C4	H10	112.095
C2	S1	C4	103.952	C2	C3	H6	109.719
C2	C3	H17	111.184	C2	C3	H18	111.184
C2	C7	H12	111.028	C2	C7	H13	109.947
C2	C7	H15	111.829	C2	C8	H11	111.028
C2	C8	H14	109.947	C2	C8	H16	111.829
C3	C2	C7	110.099	C3	C2	C8	110.099
H5	C4	H9	108.348	H5	C4	H10	108.348
H6	C3	H17	108.171	H6	C3	H18	108.171
C7	C2	C8	110.844	H9	C4	H10	110.100
H11	C8	H14	108.341	H11	C8	H16	108.270
H12	C7	H13	108.341	H12	C7	H15	108.270
H13	C7	H15	107.286	H14	C8	H16	107.286
H17	C3	H18	108.309

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.103
2	C	-0.005
3	C	-0.279
4	C	-0.279
5	H	0.113
6	H	0.090
7	C	-0.270
8	C	-0.270
9	H	0.104
10	H	0.104
11	H	0.106
12	H	0.106
13	H	0.092
14	H	0.092
15	H	0.096
16	H	0.096
17	H	0.103
18	H	0.103

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.473	0.595	0.000	1.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.218	-2.435	0.000
y	-2.435	-44.551	0.000
z	0.000	0.000	-48.192

Traceless
	x	y	z
x	-1.846	-2.435	0.000
y	-2.435	3.654	0.000
z	0.000	0.000	-1.807

Polar
3z²-r²	-3.615
x²-y²	-3.667
xy	-2.435
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	225.222
(<r²>)^1/2	15.007

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

using model chemistry: B3PW91/cc-pVTZ

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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