CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-595.805264
Energy at 298.15K	-595.817762
Nuclear repulsion energy	319.892464

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3045	10.65
2	A	3052	3028	31.97
3	A	3033	3010	34.56
4	A	3025	3001	40.00
5	A	2978	2955	25.60
6	A	2969	2946	36.95
7	A	2961	2938	30.17
8	A	1495	1484	5.61
9	A	1479	1468	6.68
10	A	1467	1456	2.39
11	A	1459	1448	8.45
12	A	1404	1394	0.88
13	A	1375	1365	3.06
14	A	1330	1320	4.87
15	A	1207	1198	1.97
16	A	1160	1151	50.54
17	A	1025	1017	2.86
18	A	950	942	8.88
19	A	911	904	0.82
20	A	776	770	0.70
21	A	675	670	0.47
22	A	541	537	4.78
23	A	409	406	0.02
24	A	350	347	1.08
25	A	306	304	0.05
26	A	275	273	0.02
27	A	211	209	0.36
28	A	3058	3035	12.90
29	A	3051	3027	39.74
30	A	3047	3023	1.89
31	A	3020	2996	3.43
32	A	2956	2933	18.37
33	A	1482	1470	1.69
34	A	1466	1454	1.32
35	A	1457	1446	1.92
36	A	1444	1432	4.08
37	A	1375	1364	3.54
38	A	1202	1193	5.51
39	A	1017	1009	0.01
40	A	952	945	3.53
41	A	947	940	0.57
42	A	902	895	0.06
43	A	392	389	0.35
44	A	293	291	0.80
45	A	270	268	0.08
46	A	229	227	0.01
47	A	168	167	0.91
48	A	58	57	1.82

Unscaled Zero Point Vibrational Energy (zpe) 34337.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34073.0 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 BLYP/6-31G**

A	B	C
0.12198	0.06803	0.06272

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.745	-1.046	0.000
C2	0.000	0.702	0.000
C3	-1.236	1.634	0.000
C4	0.734	-2.154	0.000
H5	0.333	-3.177	0.000
H6	-0.907	2.687	0.000
C7	0.845	0.934	1.274
C8	0.845	0.934	-1.274
H9	1.350	-2.020	0.900
H10	1.350	-2.020	-0.900
H11	0.246	0.775	-2.183
H12	0.246	0.775	2.183
H13	1.227	1.971	1.288
H14	1.227	1.971	-1.288
H15	1.719	0.265	1.315
H16	1.719	0.265	-1.315
H17	-1.860	1.473	-0.893
H18	-1.860	1.473	0.893

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9001	2.7250	1.8473	2.3881	3.7365	2.8412	2.8412	2.4798	2.4798	3.0107	3.0107	3.8273	3.8273	3.0850	3.0850	2.8960	2.8960
C2	1.9001		1.5482	2.9483	3.8936	2.1822	1.5461	1.5461	3.1692	3.1692	2.1980	2.1980	2.1851	2.1851	2.2079	2.2079	2.2027	2.2027
C3	2.7250	1.5482		4.2694	5.0608	1.1030	2.5384	2.5384	4.5666	4.5666	2.7752	2.7752	2.7998	2.7998	3.5122	3.5122	1.1010	1.1010
C4	1.8473	2.9483	4.2694		1.0994	5.1109	3.3422	3.3422	1.0996	1.0996	3.6850	3.6850	4.3490	4.3490	2.9240	2.9240	4.5473	4.5473
H5	2.3881	3.8936	5.0608	1.0994		5.9938	4.3348	4.3348	1.7850	1.7850	4.5159	4.5159	5.3817	5.3817	3.9371	3.9371	5.2184	5.2184
H6	3.7365	2.1822	1.1030	5.1109	5.9938		2.7862	2.7862	5.2972	5.2972	3.1226	3.1226	2.5932	2.5932	3.8064	3.8064	1.7831	1.7831
C7	2.8412	1.5461	2.5384	3.3422	4.3348	2.7862		2.5473	3.0204	3.7027	3.5117	1.1003	1.1045	2.7900	1.1013	2.8131	3.5074	2.7848
C8	2.8412	1.5461	2.5384	3.3422	4.3348	2.7862	2.5473		3.7027	3.0204	1.1003	3.5117	2.7900	1.1045	2.8131	1.1013	2.7848	3.5074
H9	2.4798	3.1692	4.5666	1.0996	1.7850	5.2972	3.0204	3.7027		1.8010	4.3056	3.2673	4.0114	4.5533	2.3513	3.2041	5.0720	4.7445
H10	2.4798	3.1692	4.5666	1.0996	1.7850	5.2972	3.7027	3.0204	1.8010		3.2673	4.3056	4.5533	4.0114	3.2041	2.3513	4.7445	5.0720
H11	3.0107	2.1980	2.7752	3.6850	4.5159	3.1226	3.5117	1.1003	4.3056	3.2673		4.3659	3.8002	1.7863	3.8294	1.7834	2.5673	3.7927
H12	3.0107	2.1980	2.7752	3.6850	4.5159	3.1226	1.1003	3.5117	3.2673	4.3056	4.3659		1.7863	3.8002	1.7834	3.8294	3.7927	2.5673
H13	3.8273	2.1851	2.7998	4.3490	5.3817	2.5932	1.1045	2.7900	4.0114	4.5533	3.8002	1.7863		2.5769	1.7755	3.1513	3.8124	3.1519
H14	3.8273	2.1851	2.7998	4.3490	5.3817	2.5932	2.7900	1.1045	4.5533	4.0114	1.7863	3.8002	2.5769		3.1513	1.7755	3.1519	3.8124
H15	3.0850	2.2079	3.5122	2.9240	3.9371	3.8064	1.1013	2.8131	2.3513	3.2041	3.8294	1.7834	1.7755	3.1513		2.6304	4.3753	3.8010
H16	3.0850	2.2079	3.5122	2.9240	3.9371	3.8064	2.8131	1.1013	3.2041	2.3513	1.7834	3.8294	3.1513	1.7755	2.6304		3.8010	4.3753
H17	2.8960	2.2027	1.1010	4.5473	5.2184	1.7831	3.5074	2.7848	5.0720	4.7445	2.5673	3.7927	3.8124	3.1519	4.3753	3.8010		1.7851
H18	2.8960	2.2027	1.1010	4.5473	5.2184	1.7831	2.7848	3.5074	4.7445	5.0720	3.7927	2.5673	3.1519	3.8124	3.8010	4.3753	1.7851

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	103.944	S1	C2	C7	110.642
S1	C2	C8	110.642	S1	C4	H5	105.449
S1	C4	H9	112.090	S1	C4	H10	112.090
C2	S1	C4	103.761	C2	C3	H6	109.648
C2	C3	H17	111.376	C2	C3	H18	111.376
C2	C7	H12	111.199	C2	C7	H13	109.933
C2	C7	H15	111.920	C2	C8	H11	111.199
C2	C8	H14	109.933	C2	C8	H16	111.920
C3	C2	C7	110.239	C3	C2	C8	110.239
H5	C4	H9	108.526	H5	C4	H10	108.526
H6	C3	H17	108.001	H6	C3	H18	108.001
C7	C2	C8	110.930	H9	C4	H10	109.949
H11	C8	H14	108.229	H11	C8	H16	108.202
H12	C7	H13	108.229	H12	C7	H15	108.202
H13	C7	H15	107.203	H14	C8	H16	107.203
H17	C3	H18	108.318

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	0.047
2	C	-0.063
3	C	-0.275
4	C	-0.426
5	H	0.130
6	H	0.090
7	C	-0.263
8	C	-0.263
9	H	0.125
10	H	0.125
11	H	0.103
12	H	0.103
13	H	0.088
14	H	0.088
15	H	0.090
16	H	0.090
17	H	0.104
18	H	0.104

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

	x	y	z	Total
	1.526	0.649	0.000	1.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.989	-2.651	0.000
y	-2.651	-44.444	0.000
z	0.000	0.000	-48.104

Traceless
	x	y	z
x	-1.715	-2.651	0.000
y	-2.651	3.603	0.000
z	0.000	0.000	-1.887

Polar
3z²-r²	-3.775
x²-y²	-3.545
xy	-2.651
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>	232.354
(<r²>)^1/2	15.243

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

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

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