CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-593.824347
Energy at 298.15K	-593.837007
Nuclear repulsion energy	327.653318

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3040	2.29
2	A	3080	3023	15.97
3	A	3068	3011	11.62
4	A	3054	2997	33.53
5	A	2980	2924	31.05
6	A	2980	2924	8.09
7	A	2975	2919	21.34
8	A	1458	1431	13.45
9	A	1442	1415	13.93
10	A	1425	1398	7.12
11	A	1416	1390	7.74
12	A	1367	1342	8.72
13	A	1343	1318	22.03
14	A	1299	1274	3.09
15	A	1234	1211	0.12
16	A	1160	1138	42.84
17	A	1014	995	4.46
18	A	938	920	9.92
19	A	925	908	4.02
20	A	836	821	0.56
21	A	744	730	0.69
22	A	591	580	2.96
23	A	416	409	0.06
24	A	354	347	0.74
25	A	317	311	0.01
26	A	283	278	0.08
27	A	227	223	0.66
28	A	3079	3022	7.50
29	A	3077	3019	7.93
30	A	3067	3010	7.71
31	A	3051	2994	1.39
32	A	2971	2916	14.50
33	A	1445	1418	1.56
34	A	1424	1397	4.97
35	A	1412	1386	5.36
36	A	1396	1370	7.08
37	A	1343	1318	22.44
38	A	1227	1204	1.58
39	A	1008	989	0.49
40	A	940	922	6.01
41	A	926	908	0.01
42	A	917	900	1.00
43	A	388	381	0.48
44	A	305	299	0.89
45	A	280	275	0.11
46	A	240	235	0.03
47	A	171	168	1.33
48	A	58	57	1.72

Unscaled Zero Point Vibrational Energy (zpe) 34373.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33730.9 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 LSDA/6-31G**

A	B	C
0.12651	0.07282	0.06689

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.706	-1.038	0.000
C2	-0.027	0.669	0.000
C3	-1.256	1.553	0.000
C4	0.795	-2.025	0.000
H5	0.478	-3.079	0.000
H6	-0.951	2.615	0.000
C7	0.795	0.912	1.245
C8	0.795	0.912	-1.245
H9	1.407	-1.852	0.901
H10	1.407	-1.852	-0.901
H11	0.195	0.745	-2.155
H12	0.195	0.745	2.155
H13	1.165	1.954	1.256
H14	1.165	1.954	-1.256
H15	1.680	0.253	1.289
H16	1.680	0.253	-1.289
H17	-1.875	1.372	-0.895
H18	-1.875	1.372	0.895

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8370	2.6491	1.7965	2.3595	3.6610	2.7583	2.7583	2.4369	2.4369	2.9383	2.9383	3.7460	3.7460	3.0026	3.0026	2.8248	2.8248
C2	1.8370		1.5135	2.8172	3.7822	2.1539	1.5123	1.5123	3.0372	3.0372	2.1673	2.1673	2.1569	2.1569	2.1788	2.1788	2.1703	2.1703
C3	2.6491	1.5135		4.1247	4.9463	1.1042	2.4836	2.4836	4.4156	4.4156	2.7199	2.7199	2.7566	2.7566	3.4594	3.4594	1.1032	1.1032
C4	1.7965	2.8172	4.1247		1.1007	4.9579	3.1908	3.1908	1.1031	1.1031	3.5610	3.5610	4.1897	4.1897	2.7625	2.7625	4.4134	4.4134
H5	2.3595	3.7822	4.9463	1.1007		5.8706	4.1935	4.1935	1.7840	1.7840	4.3990	4.3990	5.2334	5.2334	3.7691	3.7691	5.1143	5.1143
H6	3.6610	2.1539	1.1042	4.9579	5.8706		2.7386	2.7386	5.1307	5.1307	3.0739	3.0739	2.5482	2.5482	3.7631	3.7631	1.7881	1.7881
C7	2.7583	1.5123	2.4836	3.1908	4.1935	2.7386		2.4909	2.8519	3.5529	3.4566	1.1023	1.1056	2.7353	1.1041	2.7637	3.4531	2.7325
C8	2.7583	1.5123	2.4836	3.1908	4.1935	2.7386	2.4909		3.5529	2.8519	1.1023	3.4566	2.7353	1.1056	2.7637	1.1041	2.7325	3.4531
H9	2.4369	3.0372	4.4156	1.1031	1.7840	5.1307	2.8519	3.5529		1.8026	4.1898	3.1284	3.8304	4.3819	2.1570	3.0493	4.9392	4.6011
H10	2.4369	3.0372	4.4156	1.1031	1.7840	5.1307	3.5529	2.8519	1.8026		3.1284	4.1898	4.3819	3.8304	3.0493	2.1570	4.6011	4.9392
H11	2.9383	2.1673	2.7199	3.5610	4.3990	3.0739	3.4566	1.1023	4.1898	3.1284		4.3090	3.7467	1.7914	3.7819	1.7882	2.5029	3.7384
H12	2.9383	2.1673	2.7199	3.5610	4.3990	3.0739	1.1023	3.4566	3.1284	4.1898	4.3090		1.7914	3.7467	1.7882	3.7819	3.7384	2.5029
H13	3.7460	2.1569	2.7566	4.1897	5.2334	2.5482	1.1056	2.7353	3.8304	4.3819	3.7467	1.7914		2.5130	1.7781	3.1045	3.7695	3.1164
H14	3.7460	2.1569	2.7566	4.1897	5.2334	2.5482	2.7353	1.1056	4.3819	3.8304	1.7914	3.7467	2.5130		3.1045	1.7781	3.1164	3.7695
H15	3.0026	2.1788	3.4594	2.7625	3.7691	3.7631	1.1041	2.7637	2.1570	3.0493	3.7819	1.7882	1.7781	3.1045		2.5771	4.3194	3.7477
H16	3.0026	2.1788	3.4594	2.7625	3.7691	3.7631	2.7637	1.1041	3.0493	2.1570	1.7882	3.7819	3.1045	1.7781	2.5771		3.7477	4.3194
H17	2.8248	2.1703	1.1032	4.4134	5.1143	1.7881	3.4531	2.7325	4.9392	4.6011	2.5029	3.7384	3.7695	3.1164	4.3194	3.7477		1.7895
H18	2.8248	2.1703	1.1032	4.4134	5.1143	1.7881	2.7325	3.4531	4.6011	4.9392	3.7384	2.5029	3.1164	3.7695	3.7477	4.3194	1.7895

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	104.075	S1	C2	C7	110.511
S1	C2	C8	110.511	S1	C4	H5	106.574
S1	C4	H9	112.144	S1	C4	H10	112.144
C2	S1	C4	101.665	C2	C3	H6	109.745
C2	C3	H17	111.105	C2	C3	H18	111.105
C2	C7	H12	111.005	C2	C7	H13	109.980
C2	C7	H15	111.817	C2	C8	H11	111.005
C2	C8	H14	109.980	C2	C8	H16	111.817
C3	C2	C7	110.333	C3	C2	C8	110.333
H5	C4	H9	108.098	H5	C4	H10	108.098
H6	C3	H17	108.196	H6	C3	H18	108.196
C7	C2	C8	110.885	H9	C4	H10	109.582
H11	C8	H14	108.456	H11	C8	H16	108.286
H12	C7	H13	108.456	H12	C7	H15	108.286
H13	C7	H15	107.158	H14	C8	H16	107.158
H17	C3	H18	108.397

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.091
2	C	-0.110
3	C	-0.411
4	C	-0.576
5	H	0.180
6	H	0.137
7	C	-0.392
8	C	-0.392
9	H	0.168
10	H	0.168
11	H	0.151
12	H	0.151
13	H	0.135
14	H	0.135
15	H	0.130
16	H	0.130
17	H	0.152
18	H	0.152

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

	x	y	z	Total
	1.524	0.676	0.000	1.667
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.719	-2.744	0.000
y	-2.744	-44.243	0.000
z	0.000	0.000	-47.895

Traceless
	x	y	z
x	-1.650	-2.744	0.000
y	-2.744	3.564	0.000
z	0.000	0.000	-1.914

Polar
3z²-r²	-3.828
x²-y²	-3.476
xy	-2.744
xz	0.000
yz	0.000

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

	x	y	z
x	10.390	-0.318	0.000
y	-0.318	12.620	0.000
z	0.000	0.000	9.456

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

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

States and conformations

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