CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-595.955941
Energy at 298.15K	-595.968674
Nuclear repulsion energy	322.884674

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3024	9.93
2	A	3132	3008	31.69
3	A	3114	2991	37.15
4	A	3106	2983	37.26
5	A	3062	2940	23.94
6	A	3050	2929	35.14
7	A	3042	2921	25.84
8	A	1548	1486	7.97
9	A	1533	1472	9.08
10	A	1519	1459	3.19
11	A	1513	1453	7.48
12	A	1458	1400	1.73
13	A	1429	1372	5.36
14	A	1390	1335	3.64
15	A	1258	1208	1.02
16	A	1210	1162	47.51
17	A	1064	1022	3.50
18	A	989	950	9.40
19	A	950	912	0.95
20	A	817	785	0.58
21	A	719	690	0.50
22	A	576	553	4.47
23	A	422	405	0.01
24	A	364	349	0.77
25	A	319	306	0.04
26	A	281	270	0.01
27	A	221	212	0.39
28	A	3142	3017	12.11
29	A	3131	3007	36.45
30	A	3127	3003	2.40
31	A	3101	2978	2.68
32	A	3038	2917	17.36
33	A	1535	1474	2.11
34	A	1518	1458	2.28
35	A	1510	1450	2.79
36	A	1498	1439	5.17
37	A	1429	1372	6.08
38	A	1253	1203	4.31
39	A	1055	1013	0.02
40	A	991	952	4.01
41	A	981	942	0.08
42	A	941	904	0.19
43	A	403	387	0.35
44	A	304	292	0.74
45	A	278	267	0.09
46	A	236	226	0.03
47	A	176	169	0.96
48	A	56	54	1.93

Unscaled Zero Point Vibrational Energy (zpe) 35467.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34059.2 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 B3LYP/6-31G*

A	B	C
0.12411	0.06944	0.06406

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.740	-1.031	0.000
C2	0.000	0.688	0.000
C3	-1.221	1.622	0.000
C4	0.719	-2.132	0.000
H5	0.323	-3.151	0.000
H6	-0.887	2.667	0.000
C7	0.840	0.921	1.264
C8	0.840	0.921	-1.264
H9	1.334	-2.001	0.895
H10	1.334	-2.001	-0.895
H11	0.245	0.762	-2.168
H12	0.245	0.762	2.168
H13	1.219	1.952	1.277
H14	1.219	1.952	-1.277
H15	1.710	0.255	1.305
H16	1.710	0.255	-1.305
H17	-1.843	1.465	-0.888
H18	-1.843	1.465	0.888

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8710	2.6963	1.8274	2.3718	3.7008	2.8111	2.8111	2.4580	2.4580	2.9809	2.9809	3.7897	3.7897	3.0588	3.0588	2.8693	2.8693
C2	1.8710		1.5375	2.9098	3.8526	2.1688	1.5354	1.5354	3.1321	3.1321	2.1833	2.1833	2.1710	2.1710	2.1938	2.1938	2.1880	2.1880
C3	2.6963	1.5375		4.2256	5.0169	1.0970	2.5175	2.5175	4.5229	4.5229	2.7549	2.7549	2.7730	2.7730	3.4870	3.4870	1.0953	1.0953
C4	1.8274	2.9098	4.2256		1.0936	5.0603	3.3061	3.3061	1.0937	1.0937	3.6471	3.6471	4.3079	4.3079	2.8955	2.8955	4.5039	4.5039
H5	2.3718	3.8526	5.0169	1.0936		5.9427	4.2950	4.2950	1.7736	1.7736	4.4747	4.4747	5.3362	5.3362	3.9027	3.9027	5.1755	5.1755
H6	3.7008	2.1688	1.0970	5.0603	5.9427		2.7620	2.7620	5.2463	5.2463	3.1000	3.1000	2.5638	2.5638	3.7762	3.7762	1.7742	1.7742
C7	2.8111	1.5354	2.5175	3.3061	4.2950	2.7620		2.5272	2.9862	3.6661	3.4867	1.0946	1.0983	2.7677	1.0954	2.7921	3.4819	2.7633
C8	2.8111	1.5354	2.5175	3.3061	4.2950	2.7620	2.5272		3.6661	2.9862	1.0946	3.4867	2.7677	1.0983	2.7921	1.0954	2.7633	3.4819
H9	2.4580	3.1321	4.5229	1.0937	1.7736	5.2463	2.9862	3.6661		1.7895	4.2666	3.2317	3.9732	4.5118	2.3241	3.1736	5.0280	4.7014
H10	2.4580	3.1321	4.5229	1.0937	1.7736	5.2463	3.6661	2.9862	1.7895		3.2317	4.2666	4.5118	3.9732	3.1736	2.3241	4.7014	5.0280
H11	2.9809	2.1833	2.7549	3.6471	4.4747	3.1000	3.4867	1.0946	4.2666	3.2317		4.3365	3.7725	1.7770	3.8033	1.7741	2.5478	3.7672
H12	2.9809	2.1833	2.7549	3.6471	4.4747	3.1000	1.0946	3.4867	3.2317	4.2666	4.3365		1.7770	3.7725	1.7741	3.8033	3.7672	2.5478
H13	3.7897	2.1710	2.7730	4.3079	5.3362	2.5638	1.0983	2.7677	3.9732	4.5118	3.7725	1.7770		2.5536	1.7665	3.1281	3.7807	3.1240
H14	3.7897	2.1710	2.7730	4.3079	5.3362	2.5638	2.7677	1.0983	4.5118	3.9732	1.7770	3.7725	2.5536		3.1281	1.7665	3.1240	3.7807
H15	3.0588	2.1938	3.4870	2.8955	3.9027	3.7762	1.0954	2.7921	2.3241	3.1736	3.8033	1.7741	1.7665	3.1281		2.6098	4.3462	3.7756
H16	3.0588	2.1938	3.4870	2.8955	3.9027	3.7762	2.7921	1.0954	3.1736	2.3241	1.7741	3.8033	3.1281	1.7665	2.6098		3.7756	4.3462
H17	2.8693	2.1880	1.0953	4.5039	5.1755	1.7742	3.4819	2.7633	5.0280	4.7014	2.5478	3.7672	3.7807	3.1240	4.3462	3.7756		1.7757
H18	2.8693	2.1880	1.0953	4.5039	5.1755	1.7742	2.7633	3.4819	4.7014	5.0280	3.7672	2.5478	3.1240	3.7807	3.7756	4.3462	1.7757

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	104.142	S1	C2	C7	110.844
S1	C2	C8	110.844	S1	C4	H5	105.828
S1	C4	H9	112.141	S1	C4	H10	112.141
C2	S1	C4	103.765	C2	C3	H6	109.687
C2	C3	H17	111.310	C2	C3	H18	111.310
C2	C7	H12	111.126	C2	C7	H13	109.925
C2	C7	H15	111.909	C2	C8	H11	111.126
C2	C8	H14	109.925	C2	C8	H16	111.909
C3	C2	C7	110.025	C3	C2	C8	110.025
H5	C4	H9	108.363	H5	C4	H10	108.363
H6	C3	H17	108.052	H6	C3	H18	108.052
C7	C2	C8	110.774	H9	C4	H10	109.796
H11	C8	H14	108.261	H11	C8	H16	108.210
H12	C7	H13	108.261	H12	C7	H15	108.210
H13	C7	H15	107.261	H14	C8	H16	107.261
H17	C3	H18	108.314

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	S	0.073	-0.363	-0.306
2	C	-0.057	0.440	0.429
3	C	-0.449	-0.215	-0.423
4	C	-0.593	-0.064	-0.250
5	H	0.183	0.113	0.159
6	H	0.146	0.051	0.116
7	C	-0.434	-0.268	-0.388
8	C	-0.434	-0.268	-0.388
9	H	0.176	0.037	0.092
10	H	0.176	0.037	0.092
11	H	0.159	0.054	0.100
12	H	0.159	0.054	0.100
13	H	0.143	0.054	0.096
14	H	0.143	0.054	0.096
15	H	0.145	0.080	0.115
16	H	0.145	0.080	0.115
17	H	0.160	0.062	0.122
18	H	0.160	0.062	0.122

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

	x	y	z	Total
	1.563	0.632	0.000	1.686
CHELPG	1.569	0.571	0.000	1.670
AIM
ESP	1.585	0.616	0.000	1.701

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.997	-2.636	0.000
y	-2.636	-44.291	0.000
z	0.000	0.000	-48.025

Traceless
	x	y	z
x	-1.839	-2.636	0.000
y	-2.636	3.720	0.000
z	0.000	0.000	-1.881

Polar
3z²-r²	-3.762
x²-y²	-3.706
xy	-2.636
xz	0.000
yz	0.000

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

	x	y	z
x	9.978	-0.234	0.000
y	-0.234	12.338	0.000
z	0.000	0.000	9.057

<r²> (average value of r²) Å²

<r²>	228.397
(<r²>)^1/2	15.113

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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