CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.934320
Energy at 298.15K	-592.946994
Nuclear repulsion energy	319.342090

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3063	4.64
2	A	3133	3023	24.49
3	A	3114	3005	27.73
4	A	3106	2997	27.66
5	A	3082	2974	15.02
6	A	3050	2943	28.43
7	A	3043	2936	20.65
8	A	1581	1525	12.09
9	A	1566	1511	12.61
10	A	1552	1498	2.24
11	A	1540	1486	11.00
12	A	1477	1425	3.86
13	A	1452	1401	16.39
14	A	1385	1337	1.65
15	A	1268	1224	3.50
16	A	1227	1183	63.33
17	A	1080	1042	2.58
18	A	996	961	12.23
19	A	956	922	1.31
20	A	810	781	1.34
21	A	653	630	1.94
22	A	557	537	6.16
23	A	417	402	0.02
24	A	359	347	1.33
25	A	316	305	0.07
26	A	285	275	0.00
27	A	211	204	0.46
28	A	3173	3062	12.00
29	A	3132	3022	25.15
30	A	3128	3018	1.49
31	A	3101	2992	2.74
32	A	3039	2932	12.16
33	A	1568	1513	3.63
34	A	1552	1498	2.84
35	A	1544	1489	5.15
36	A	1533	1480	7.79
37	A	1452	1401	14.51
38	A	1267	1223	8.49
39	A	1075	1037	0.02
40	A	1014	979	0.14
41	A	973	939	5.27
42	A	952	918	0.51
43	A	401	387	0.20
44	A	303	292	0.93
45	A	281	271	0.10
46	A	247	238	0.01
47	A	140	135	1.66
48	A	41	39	1.60

Unscaled Zero Point Vibrational Energy (zpe) 35652.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34401.4 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/3-21G

A	B	C
0.12190	0.06777	0.06226

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.763	-1.051	0.000
C2	0.000	0.720	0.000
C3	-1.225	1.652	0.000
C4	0.777	-2.163	0.000
H5	0.391	-3.183	0.000
H6	-0.885	2.695	0.000
C7	0.837	0.928	1.270
C8	0.837	0.928	-1.270
H9	1.371	-1.993	0.899
H10	1.371	-1.993	-0.899
H11	0.226	0.765	-2.163
H12	0.226	0.765	2.163
H13	1.224	1.956	1.289
H14	1.224	1.956	-1.289
H15	1.693	0.246	1.301
H16	1.693	0.246	-1.301
H17	-1.840	1.483	-0.890
H18	-1.840	1.483	0.890

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9280	2.7418	1.8993	2.4242	3.7475	2.8442	2.8442	2.4995	2.4995	2.9923	2.9923	3.8276	3.8276	3.0663	3.0663	2.8937	2.8937
C2	1.9280		1.5395	2.9852	3.9223	2.1643	1.5352	1.5352	3.1696	3.1696	2.1749	2.1749	2.1651	2.1651	2.1866	2.1866	2.1817	2.1817
C3	2.7418	1.5395		4.3079	5.0976	1.0970	2.5277	2.5277	4.5641	4.5641	2.7511	2.7511	2.7846	2.7846	3.4904	3.4904	1.0948	1.0948
C4	1.8993	2.9852	4.3079		1.0912	5.1338	3.3422	3.3422	1.0905	1.0905	3.6816	3.6816	4.3385	4.3385	2.8861	2.8861	4.5751	4.5751
H5	2.4242	3.9223	5.0976	1.0912		6.0146	4.3262	4.3262	1.7845	1.7845	4.5050	4.5050	5.3632	5.3632	3.8914	3.8914	5.2479	5.2479
H6	3.7475	2.1643	1.0970	5.1338	6.0146		2.7747	2.7747	5.2794	5.2794	3.1038	3.1038	2.5801	2.5801	3.7861	3.7861	1.7808	1.7808
C7	2.8442	1.5352	2.5277	3.3422	4.3262	2.7747		2.5401	2.9929	3.6777	3.4905	1.0940	1.0983	2.7845	1.0950	2.7940	3.4841	2.7597
C8	2.8442	1.5352	2.5277	3.3422	4.3262	2.7747	2.5401		3.6777	2.9929	1.0940	3.4905	2.7845	1.0983	2.7940	1.0950	2.7597	3.4841
H9	2.4995	3.1696	4.5641	1.0905	1.7845	5.2794	2.9929	3.6777		1.7983	4.2773	3.2429	3.9709	4.5170	2.2973	3.1552	5.0589	4.7318
H10	2.4995	3.1696	4.5641	1.0905	1.7845	5.2794	3.6777	2.9929	1.7983		3.2429	4.2773	4.5170	3.9709	3.1552	2.2973	4.7318	5.0589
H11	2.9923	2.1749	2.7511	3.6816	4.5050	3.1038	3.4905	1.0940	4.2773	3.2429		4.3254	3.7851	1.7826	3.7969	1.7790	2.5298	3.7553
H12	2.9923	2.1749	2.7511	3.6816	4.5050	3.1038	1.0940	3.4905	3.2429	4.2773	4.3254		1.7826	3.7851	1.7790	3.7969	3.7553	2.5298
H13	3.8276	2.1651	2.7846	4.3385	5.3632	2.5801	1.0983	2.7845	3.9709	4.5170	3.7851	1.7826		2.5776	1.7732	3.1384	3.7894	3.1256
H14	3.8276	2.1651	2.7846	4.3385	5.3632	2.5801	2.7845	1.0983	4.5170	3.9709	1.7826	3.7851	2.5776		3.1384	1.7732	3.1256	3.7894
H15	3.0663	2.1866	3.4904	2.8861	3.8914	3.7861	1.0950	2.7940	2.2973	3.1552	3.7969	1.7790	1.7732	3.1384		2.6013	4.3368	3.7651
H16	3.0663	2.1866	3.4904	2.8861	3.8914	3.7861	2.7940	1.0950	3.1552	2.2973	1.7790	3.7969	3.1384	1.7732	2.6013		3.7651	4.3368
H17	2.8937	2.1817	1.0948	4.5751	5.2479	1.7808	3.4841	2.7597	5.0589	4.7318	2.5298	3.7553	3.7894	3.1256	4.3368	3.7651		1.7808
H18	2.8937	2.1817	1.0948	4.5751	5.2479	1.7808	2.7597	3.4841	4.7318	5.0589	3.7553	2.5298	3.1256	3.7894	3.7651	4.3368	1.7808

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	109.908
S1	C2	C8	109.908	S1	C4	H5	105.084
S1	C4	H9	110.502	S1	C4	H10	110.502
C2	S1	C4	102.515	C2	C3	H6	109.195
C2	C3	H17	110.698	C2	C3	H18	110.698
C2	C7	H12	110.502	C2	C7	H13	109.483
C2	C7	H15	111.368	C2	C8	H11	110.502
C2	C8	H14	109.483	C2	C8	H16	111.368
C3	C2	C7	110.588	C3	C2	C8	110.588
H5	C4	H9	109.753	H5	C4	H10	109.753
H6	C3	H17	108.676	H6	C3	H18	108.676
C7	C2	C8	111.638	H9	C4	H10	111.077
H11	C8	H14	108.808	H11	C8	H16	108.716
H12	C7	H13	108.808	H12	C7	H15	108.716
H13	C7	H15	107.891	H14	C8	H16	107.891
H17	C3	H18	108.848

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	S	0.234	-0.306
2	C	-0.350	0.416
3	C	-0.512	-0.511
4	C	-0.802	-0.332
5	H	0.231	0.184
6	H	0.192	0.146
7	C	-0.508	-0.453
8	C	-0.508	-0.453
9	H	0.221	0.116
10	H	0.221	0.116
11	H	0.205	0.128
12	H	0.205	0.128
13	H	0.190	0.119
14	H	0.190	0.119
15	H	0.192	0.141
16	H	0.192	0.141
17	H	0.204	0.151
18	H	0.204	0.151

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

	x	y	z	Total
	1.766	0.879	0.000	1.973
CHELPG
AIM
ESP	1.787	0.853	0.000	1.980

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.437	-2.913	0.000
y	-2.913	-44.713	0.000
z	0.000	0.000	-48.129

Traceless
	x	y	z
x	-2.016	-2.913	0.000
y	-2.913	3.570	0.000
z	0.000	0.000	-1.554

Polar
3z²-r²	-3.108
x²-y²	-3.724
xy	-2.913
xz	0.000
yz	0.000

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

	x	y	z
x	9.500	-0.329	0.000
y	-0.329	12.134	0.000
z	0.000	0.000	8.228

<r²> (average value of r²) Å²

<r²>	232.900
(<r²>)^1/2	15.261

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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