CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-596.067144
Energy at 298.15K	-596.079881
Nuclear repulsion energy	324.011545

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3018	9.19
2	A	3106	3002	30.95
3	A	3089	2985	35.11
4	A	3081	2978	31.84
5	A	3040	2938	25.78
6	A	3029	2928	39.62
7	A	3021	2920	27.85
8	A	1520	1469	8.44
9	A	1504	1454	9.75
10	A	1492	1442	1.78
11	A	1484	1434	7.36
12	A	1432	1385	2.55
13	A	1404	1357	8.26
14	A	1356	1310	1.92
15	A	1243	1201	1.09
16	A	1196	1156	42.64
17	A	1051	1016	2.44
18	A	972	940	6.24
19	A	941	909	0.77
20	A	808	781	0.50
21	A	712	688	0.34
22	A	573	554	3.48
23	A	421	407	0.01
24	A	362	350	0.62
25	A	317	306	0.02
26	A	274	265	0.01
27	A	218	211	0.37
28	A	3115	3011	10.08
29	A	3104	3000	33.36
30	A	3100	2996	3.13
31	A	3077	2974	3.83
32	A	3017	2916	18.53
33	A	1506	1455	3.36
34	A	1490	1440	2.42
35	A	1481	1432	2.52
36	A	1469	1420	5.28
37	A	1404	1357	9.64
38	A	1237	1195	3.81
39	A	1043	1008	0.04
40	A	975	942	1.42
41	A	970	938	0.84
42	A	931	900	0.02
43	A	402	388	0.30
44	A	302	292	0.57
45	A	270	261	0.13
46	A	226	219	0.04
47	A	173	168	0.83
48	A	60	58	1.69

Unscaled Zero Point Vibrational Energy (zpe) 35056.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 33885.2 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/cc-pVTZ

A	B	C
0.12500	0.06986	0.06446

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.734	-1.028	0.000
C2	0.000	0.687	0.000
C3	-1.221	1.613	0.000
C4	0.717	-2.127	0.000
H5	0.317	-3.140	0.000
H6	-0.893	2.655	0.000
C7	0.837	0.921	1.260
C8	0.837	0.921	-1.260
H9	1.327	-1.997	0.892
H10	1.327	-1.997	-0.892
H11	0.244	0.759	-2.160
H12	0.244	0.759	2.160
H13	1.210	1.948	1.274
H14	1.210	1.948	-1.274
H15	1.704	0.261	1.299
H16	1.704	0.261	-1.299
H17	-1.839	1.452	-0.884
H18	-1.839	1.452	0.884

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8656	2.6858	1.8201	2.3583	3.6862	2.8021	2.8021	2.4457	2.4457	2.9690	2.9690	3.7763	3.7763	3.0481	3.0481	2.8555	2.8555
C2	1.8656		1.5323	2.9044	3.8399	2.1607	1.5304	1.5304	3.1247	3.1247	2.1745	2.1745	2.1628	2.1628	2.1848	2.1848	2.1789	2.1789
C3	2.6858	1.5323		4.2127	4.9952	1.0920	2.5104	2.5104	4.5082	4.5082	2.7459	2.7459	2.7650	2.7650	3.4745	3.4745	1.0903	1.0903
C4	1.8201	2.9044	4.2127		1.0885	5.0458	3.3002	3.3002	1.0883	1.0883	3.6359	3.6359	4.2985	4.2985	2.8921	2.8921	4.4862	4.4862
H5	2.3583	3.8399	4.9952	1.0885		5.9192	4.2829	4.2829	1.7665	1.7665	4.4576	4.4576	5.3206	5.3206	3.8954	3.8954	5.1489	5.1489
H6	3.6862	2.1607	1.0920	5.0458	5.9192		2.7545	2.7545	5.2313	5.2313	3.0903	3.0903	2.5582	2.5582	3.7634	3.7634	1.7668	1.7668
C7	2.8021	1.5304	2.5104	3.3002	4.2829	2.7545		2.5194	2.9817	3.6585	3.4740	1.0895	1.0934	2.7594	1.0902	2.7811	3.4695	2.7541
C8	2.8021	1.5304	2.5104	3.3002	4.2829	2.7545	2.5194		3.6585	2.9817	1.0895	3.4740	2.7594	1.0934	2.7811	1.0902	2.7541	3.4695
H9	2.4457	3.1247	4.5082	1.0883	1.7665	5.2313	2.9817	3.6585		1.7838	4.2524	3.2216	3.9660	4.5027	2.3253	3.1689	5.0075	4.6822
H10	2.4457	3.1247	4.5082	1.0883	1.7665	5.2313	3.6585	2.9817	1.7838		3.2216	4.2524	4.5027	3.9660	3.1689	2.3253	4.6822	5.0075
H11	2.9690	2.1745	2.7459	3.6359	4.4576	3.0903	3.4740	1.0895	4.2524	3.2216		4.3191	3.7596	1.7694	3.7870	1.7661	2.5393	3.7526
H12	2.9690	2.1745	2.7459	3.6359	4.4576	3.0903	1.0895	3.4740	3.2216	4.2524	4.3191		1.7694	3.7596	1.7661	3.7870	3.7526	2.5393
H13	3.7763	2.1628	2.7650	4.2985	5.3206	2.5582	1.0934	2.7594	3.9660	4.5027	3.7596	1.7694		2.5477	1.7587	3.1165	3.7679	3.1136
H14	3.7763	2.1628	2.7650	4.2985	5.3206	2.5582	2.7594	1.0934	4.5027	3.9660	1.7694	3.7596	2.5477		3.1165	1.7587	3.1136	3.7679
H15	3.0481	2.1848	3.4745	2.8921	3.8954	3.7634	1.0902	2.7811	2.3253	3.1689	3.7870	1.7661	1.7587	3.1165		2.5982	4.3285	3.7608
H16	3.0481	2.1848	3.4745	2.8921	3.8954	3.7634	2.7811	1.0902	3.1689	2.3253	1.7661	3.7870	3.1165	1.7587	2.5982		3.7608	4.3285
H17	2.8555	2.1789	1.0903	4.4862	5.1489	1.7668	3.4695	2.7541	5.0075	4.6822	2.5393	3.7526	3.7679	3.1136	4.3285	3.7608		1.7674
H18	2.8555	2.1789	1.0903	4.4862	5.1489	1.7668	2.7541	3.4695	4.6822	5.0075	3.7526	2.5393	3.1136	3.7679	3.7608	4.3285	1.7674

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	104.016	S1	C2	C7	110.816
S1	C2	C8	110.816	S1	C4	H5	105.574
S1	C4	H9	112.004	S1	C4	H10	112.004
C2	S1	C4	103.995	C2	C3	H6	109.697
C2	C3	H17	111.246	C2	C3	H18	111.246
C2	C7	H12	111.080	C2	C7	H13	109.914
C2	C7	H15	111.862	C2	C8	H11	111.080
C2	C8	H14	109.914	C2	C8	H16	111.862
C3	C2	C7	110.102	C3	C2	C8	110.102
H5	C4	H9	108.488	H5	C4	H10	108.488
H6	C3	H17	108.121	H6	C3	H18	108.121
C7	C2	C8	110.795	H9	C4	H10	110.072
H11	C8	H14	108.302	H11	C8	H16	108.241
H12	C7	H13	108.302	H12	C7	H15	108.241
H13	C7	H15	107.300	H14	C8	H16	107.300
H17	C3	H18	108.302

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	S	-0.100	-0.303
2	C	0.080	0.491
3	C	-0.302	-0.425
4	C	-0.304	-0.233
5	H	0.117	0.153
6	H	0.090	0.113
7	C	-0.287	-0.426
8	C	-0.287	-0.426
9	H	0.107	0.083
10	H	0.107	0.083
11	H	0.103	0.105
12	H	0.103	0.105
13	H	0.091	0.101
14	H	0.091	0.101
15	H	0.093	0.121
16	H	0.093	0.121
17	H	0.102	0.118
18	H	0.102	0.118

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

	x	y	z	Total
	1.446	0.588	0.000	1.561
CHELPG
AIM
ESP	1.472	0.580	0.000	1.582

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.816	-2.402	0.000
y	-2.402	-45.239	0.000
z	0.000	0.000	-48.801

Traceless
	x	y	z
x	-1.796	-2.402	0.000
y	-2.402	3.569	0.000
z	0.000	0.000	-1.773

Polar
3z²-r²	-3.546
x²-y²	-3.577
xy	-2.402
xz	0.000
yz	0.000

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

	x	y	z
x	11.673	-0.435	0.000
y	-0.435	13.992	0.000
z	0.000	0.000	10.624

<r²> (average value of r²) Å²

<r²>	227.638
(<r²>)^1/2	15.088

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

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