CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-595.990604
Energy at 298.15K	-596.003374
Nuclear repulsion energy	325.519559

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3021	7.79
2	A	3142	3006	29.26
3	A	3126	2991	31.47
4	A	3117	2982	37.54
5	A	3063	2931	28.17
6	A	3052	2920	31.69
7	A	3046	2914	25.13
8	A	1519	1453	10.97
9	A	1504	1439	12.63
10	A	1489	1424	3.01
11	A	1481	1417	7.52
12	A	1430	1368	3.95
13	A	1401	1341	12.00
14	A	1362	1303	2.14
15	A	1254	1200	0.53
16	A	1202	1150	47.29
17	A	1052	1007	4.28
18	A	978	935	9.08
19	A	951	910	1.13
20	A	832	796	0.27
21	A	741	709	0.57
22	A	593	567	3.70
23	A	422	404	0.01
24	A	363	347	0.53
25	A	320	307	0.05
26	A	277	265	0.03
27	A	220	211	0.45
28	A	3150	3014	10.68
29	A	3140	3004	27.96
30	A	3136	3000	4.36
31	A	3114	2979	2.65
32	A	3043	2911	19.36
33	A	1506	1441	3.00
34	A	1487	1423	3.75
35	A	1478	1414	4.08
36	A	1466	1403	6.46
37	A	1401	1341	12.30
38	A	1250	1196	3.42
39	A	1045	999	0.21
40	A	980	938	5.59
41	A	966	925	0.01
42	A	942	901	0.37
43	A	400	383	0.19
44	A	307	294	0.52
45	A	275	263	0.04
46	A	232	222	0.02
47	A	173	166	0.88
48	A	45	44	2.19

Unscaled Zero Point Vibrational Energy (zpe) 35316.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33786.9 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 mPW1PW91/6-311G**

A	B	C
0.12571	0.07085	0.06537

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.691	-1.048	0.000
C2	-0.028	0.678	0.000
C3	-1.278	1.556	0.000
C4	0.797	-2.074	0.000
H5	0.445	-3.106	0.000
H6	-0.988	2.610	0.000
C7	0.797	0.942	1.256
C8	0.797	0.942	-1.256
H9	1.402	-1.920	0.894
H10	1.402	-1.920	-0.894
H11	0.210	0.755	-2.156
H12	0.210	0.755	2.156
H13	1.130	1.985	1.271
H14	1.130	1.985	-1.271
H15	1.691	0.315	1.294
H16	1.691	0.315	-1.294
H17	-1.890	1.371	-0.886
H18	-1.890	1.371	0.886

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8499	2.6695	1.8080	2.3505	3.6705	2.7846	2.7846	2.4375	2.4375	2.9518	2.9518	3.7593	3.7593	3.0345	3.0345	2.8413	2.8413
C2	1.8499		1.5278	2.8737	3.8138	2.1575	1.5256	1.5256	3.0978	3.0978	2.1708	2.1708	2.1593	2.1593	2.1815	2.1815	2.1754	2.1754
C3	2.6695	1.5278		4.1817	4.9701	1.0935	2.5027	2.5027	4.4796	4.4796	2.7398	2.7398	2.7567	2.7567	3.4684	3.4684	1.0921	1.0921
C4	1.8080	2.8737	4.1817		1.0902	5.0133	3.2671	3.2671	1.0902	1.0902	3.6055	3.6055	4.2665	4.2665	2.8604	2.8604	4.4581	4.4581
H5	2.3505	3.8138	4.9701	1.0902		5.8931	4.2527	4.2527	1.7667	1.7667	4.4284	4.4284	5.2916	5.2916	3.8641	3.8641	5.1261	5.1261
H6	3.6705	2.1575	1.0935	5.0133	5.8931		2.7477	2.7477	5.1998	5.1998	3.0868	3.0868	2.5483	2.5483	3.7575	3.7575	1.7702	1.7702
C7	2.7846	1.5256	2.5027	3.2671	4.2527	2.7477		2.5122	2.9475	3.6303	3.4679	1.0913	1.0949	2.7545	1.0921	2.7734	3.4631	2.7466
C8	2.7846	1.5256	2.5027	3.2671	4.2527	2.7477	2.5122		3.6303	2.9475	1.0913	3.4679	2.7545	1.0949	2.7734	1.0921	2.7466	3.4631
H9	2.4375	3.0978	4.4796	1.0902	1.7667	5.1998	2.9475	3.6303		1.7878	4.2288	3.1893	3.9327	4.4735	2.2893	3.1410	4.9835	4.6550
H10	2.4375	3.0978	4.4796	1.0902	1.7667	5.1998	3.6303	2.9475	1.7878		3.1893	4.2288	4.4735	3.9327	3.1410	2.2893	4.6550	4.9835
H11	2.9518	2.1708	2.7398	3.6055	4.4284	3.0868	3.4679	1.0913	4.2288	3.1893		4.3130	3.7564	1.7727	3.7802	1.7699	2.5306	3.7473
H12	2.9518	2.1708	2.7398	3.6055	4.4284	3.0868	1.0913	3.4679	3.1893	4.2288	4.3130		1.7727	3.7564	1.7699	3.7802	3.7473	2.5306
H13	3.7593	2.1593	2.7567	4.2665	5.2916	2.5483	1.0949	2.7545	3.9327	4.4735	3.7564	1.7727		2.5430	1.7615	3.1115	3.7615	3.1057
H14	3.7593	2.1593	2.7567	4.2665	5.2916	2.5483	2.7545	1.0949	4.4735	3.9327	1.7727	3.7564	2.5430		3.1115	1.7615	3.1057	3.7615
H15	3.0345	2.1815	3.4684	2.8604	3.8641	3.7575	1.0921	2.7734	2.2893	3.1410	3.7802	1.7699	1.7615	3.1115		2.5870	4.3229	3.7557
H16	3.0345	2.1815	3.4684	2.8604	3.8641	3.7575	2.7734	1.0921	3.1410	2.2893	1.7699	3.7802	3.1115	1.7615	2.5870		3.7557	4.3229
H17	2.8413	2.1754	1.0921	4.4581	5.1261	1.7702	3.4631	2.7466	4.9835	4.6550	2.5306	3.7473	3.7615	3.1057	4.3229	3.7557		1.7710
H18	2.8413	2.1754	1.0921	4.4581	5.1261	1.7702	2.7466	3.4631	4.6550	4.9835	3.7473	2.5306	3.1057	3.7615	3.7557	4.3229	1.7710

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	104.023	S1	C2	C7	110.797
S1	C2	C8	110.797	S1	C4	H5	105.713
S1	C4	H9	112.120	S1	C4	H10	112.120
C2	S1	C4	103.549	C2	C3	H6	109.668
C2	C3	H17	111.179	C2	C3	H18	111.179
C2	C7	H12	111.015	C2	C7	H13	109.882
C2	C7	H15	111.822	C2	C8	H11	111.015
C2	C8	H14	109.882	C2	C8	H16	111.822
C3	C2	C7	110.093	C3	C2	C8	110.093
H5	C4	H9	108.243	H5	C4	H10	108.243
H6	C3	H17	108.179	H6	C3	H18	108.179
C7	C2	C8	110.842	H9	C4	H10	110.161
H11	C8	H14	108.364	H11	C8	H16	108.314
H12	C7	H13	108.364	H12	C7	H15	108.314
H13	C7	H15	107.310	H14	C8	H16	107.310
H17	C3	H18	108.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	S	0.092
2	C	-0.456
3	C	-0.290
4	C	-0.499
5	H	0.161
6	H	0.125
7	C	-0.250
8	C	-0.250
9	H	0.154
10	H	0.154
11	H	0.144
12	H	0.144
13	H	0.121
14	H	0.121
15	H	0.122
16	H	0.122
17	H	0.143
18	H	0.143

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

	x	y	z	Total
	1.573	0.733	0.000	1.735
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.321	-2.816	0.000
y	-2.816	-44.831	0.000
z	0.000	0.000	-48.491

Traceless
	x	y	z
x	-1.660	-2.816	0.000
y	-2.816	3.575	0.000
z	0.000	0.000	-1.915

Polar
3z²-r²	-3.829
x²-y²	-3.490
xy	-2.816
xz	0.000
yz	0.000

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

	x	y	z
x	11.075	-0.326	0.000
y	-0.326	13.166	0.000
z	0.000	0.000	9.865

<r²> (average value of r²) Å²

<r²>	225.115
(<r²>)^1/2	15.004

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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