CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.565362
Energy at 298.15K	-45.577895
Nuclear repulsion energy	142.625281

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3046	16.07
2	A	3093	3014	45.63
3	A	3069	2991	75.56
4	A	3060	2982	37.36
5	A	3010	2933	35.68
6	A	2986	2910	62.69
7	A	2978	2902	34.81
8	A	1537	1498	11.80
9	A	1522	1483	12.50
10	A	1511	1472	1.39
11	A	1498	1460	9.98
12	A	1446	1409	3.56
13	A	1421	1385	15.19
14	A	1363	1328	2.13
15	A	1255	1223	2.64
16	A	1196	1165	61.69
17	A	1056	1029	3.50
18	A	981	956	11.56
19	A	945	921	0.67
20	A	798	778	1.58
21	A	674	657	1.22
22	A	540	526	8.41
23	A	406	396	0.08
24	A	352	343	1.45
25	A	302	294	0.11
26	A	267	260	0.01
27	A	199	194	0.43
28	A	3121	3041	25.36
29	A	3091	3013	54.96
30	A	3086	3007	0.71
31	A	3055	2977	3.98
32	A	2974	2899	28.32
33	A	1524	1485	4.45
34	A	1510	1471	1.69
35	A	1500	1462	3.86
36	A	1487	1449	10.64
37	A	1421	1384	14.56
38	A	1253	1221	6.79
39	A	1049	1022	0.04
40	A	979	954	0.43
41	A	967	943	4.04
42	A	940	916	0.14
43	A	393	383	0.32
44	A	290	282	0.87
45	A	261	255	0.03
46	A	217	212	0.00
47	A	146	142	0.72
48	A	47	46	2.39

Unscaled Zero Point Vibrational Energy (zpe) 34949.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34058.0 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 B3LYP/CEP-121G

A	B	C
0.11995	0.06633	0.06095

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.161	-0.995	0.000
C2	0.000	0.577	0.000
C3	-0.997	1.766	0.000
C4	0.065	-2.440	0.000
H5	-0.552	-3.344	0.000
H6	-0.439	2.715	0.000
C7	0.874	0.591	1.280
C8	0.874	0.591	-1.280
H9	0.688	-2.430	0.900
H10	0.688	-2.430	-0.900
H11	0.251	0.558	-2.181
H12	0.251	0.558	2.181
H13	1.476	1.513	1.308
H14	1.476	1.513	-1.308
H15	1.569	-0.258	1.307
H16	1.569	-0.258	-1.307
H17	-1.638	1.746	-0.890
H18	-1.638	1.746	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		1.9540	2.7661	1.8949	2.4261	3.7791	2.8802	2.8802	2.5068	2.5068	3.0265	3.0265	3.8671	3.8671	3.1150	3.1150	2.9214	2.9214
C2	1.9540		1.5520	3.0176	3.9591	2.1823	1.5501	1.5501	3.2128	3.2128	2.1955	2.1955	2.1832	2.1832	2.2063	2.2063	2.2007	2.2007
C3	2.7661	1.5520		4.3383	5.1291	1.1002	2.5535	2.5535	4.6102	4.6102	2.7883	2.7883	2.8093	2.8093	3.5200	3.5200	1.0971	1.0971
C4	1.8949	3.0176	4.3383		1.0941	5.1792	3.3885	3.3885	1.0940	1.0940	3.7118	3.7118	4.3964	4.3964	2.9550	2.9550	4.6063	4.6063
H5	2.4261	3.9591	5.1291	1.0941		6.0591	4.3766	4.3766	1.7835	1.7835	4.5409	4.5409	5.4231	5.4231	3.9659	3.9659	5.2799	5.2799
H6	3.7791	2.1823	1.1002	5.1792	6.0591		2.8056	2.8056	5.3425	5.3425	3.1441	3.1441	2.6122	2.6122	3.8180	3.8180	1.7798	1.7798
C7	2.8802	1.5501	2.5535	3.3885	4.3766	2.8056		2.5601	3.0505	3.7298	3.5170	1.0962	1.1012	2.8126	1.0975	2.8105	3.5149	2.7925
C8	2.8802	1.5501	2.5535	3.3885	4.3766	2.8056	2.5601		3.7298	3.0505	1.0962	3.5170	2.8126	1.1012	2.8105	1.0975	2.7925	3.5149
H9	2.5068	3.2128	4.6102	1.0940	1.7835	5.3425	3.0505	3.7298		1.7991	4.3134	3.2798	4.0414	4.5869	2.3790	3.2193	5.1040	4.7800
H10	2.5068	3.2128	4.6102	1.0940	1.7835	5.3425	3.7298	3.0505	1.7991		3.2798	4.3134	4.5869	4.0414	3.2193	2.3790	4.7800	5.1040
H11	3.0265	2.1955	2.7883	3.7118	4.5409	3.1441	3.5170	1.0962	4.3134	3.2798		4.3621	3.8196	1.7823	3.8174	1.7794	2.5782	3.7963
H12	3.0265	2.1955	2.7883	3.7118	4.5409	3.1441	1.0962	3.5170	3.2798	4.3134	4.3621		1.7823	3.8196	1.7794	3.8174	3.7963	2.5782
H13	3.8671	2.1832	2.8093	4.3964	5.4231	2.6122	1.1012	2.8126	4.0414	4.5869	3.8196	1.7823		2.6163	1.7733	3.1600	3.8191	3.1509
H14	3.8671	2.1832	2.8093	4.3964	5.4231	2.6122	2.8126	1.1012	4.5869	4.0414	1.7823	3.8196	2.6163		3.1600	1.7733	3.1509	3.8191
H15	3.1150	2.2063	3.5200	2.9550	3.9659	3.8180	1.0975	2.8105	2.3790	3.2193	3.8174	1.7794	1.7733	3.1600		2.6148	4.3739	3.8048
H16	3.1150	2.2063	3.5200	2.9550	3.9659	3.8180	2.8105	1.0975	3.2193	2.3790	1.7794	3.8174	3.1600	1.7733	2.6148		3.8048	4.3739
H17	2.9214	2.2007	1.0971	4.6063	5.2799	1.7798	3.5149	2.7925	5.1040	4.7800	2.5782	3.7963	3.8191	3.1509	4.3739	3.8048		1.7800
H18	2.9214	2.2007	1.0971	4.6063	5.2799	1.7798	2.7925	3.5149	4.7800	5.1040	3.7963	2.5782	3.1509	3.8191	3.8048	4.3739	1.7800

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	103.586	S1	C2	C7	110.024
S1	C2	C8	110.024	S1	C4	H5	105.359
S1	C4	H9	111.159	S1	C4	H10	111.159
C2	S1	C4	103.250	C2	C3	H6	109.557
C2	C3	H17	111.188	C2	C3	H18	111.188
C2	C7	H12	110.958	C2	C7	H13	109.701
C2	C7	H15	111.741	C2	C8	H11	110.958
C2	C8	H14	109.701	C2	C8	H16	111.741
C3	C2	C7	110.805	C3	C2	C8	110.805
H5	C4	H9	109.193	H5	C4	H10	109.193
H6	C3	H17	108.187	H6	C3	H18	108.187
C7	C2	C8	111.332	H9	C4	H10	110.615
H11	C8	H14	108.400	H11	C8	H16	108.407
H12	C7	H13	108.400	H12	C7	H15	108.407
H13	C7	H15	107.512	H14	C8	H16	107.512
H17	C3	H18	108.436

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	S	0.213
2	C	-0.027
3	C	-0.503
4	C	-0.686
5	H	0.183
6	H	0.143
7	C	-0.457
8	C	-0.457
9	H	0.181
10	H	0.181
11	H	0.164
12	H	0.164
13	H	0.140
14	H	0.140
15	H	0.146
16	H	0.146
17	H	0.165
18	H	0.165

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

	x	y	z	Total
	1.894	0.374	0.000	1.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.116	-2.072	0.000
y	-2.072	-43.378	0.000
z	0.000	0.000	-48.151

Traceless
	x	y	z
x	-4.352	-2.072	0.000
y	-2.072	5.755	0.000
z	0.000	0.000	-1.404

Polar
3z²-r²	-2.808
x²-y²	-6.738
xy	-2.072
xz	0.000
yz	0.000

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

	x	y	z
x	11.340	0.355	0.000
y	0.355	14.151	0.000
z	0.000	0.000	10.062

<r²> (average value of r²) Å²

<r²>	184.710
(<r²>)^1/2	13.591

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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