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	-595.972512
Energy at 298.15K	-595.985342
Nuclear repulsion energy	325.565645

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	3160	3016	10.51
2	A	3144	3001	33.44
3	A	3128	2986	38.22
4	A	3120	2977	42.55
5	A	3067	2927	29.94
6	A	3057	2917	37.02
7	A	3050	2911	27.08
8	A	1540	1469	12.35
9	A	1523	1453	14.70
10	A	1508	1439	3.72
11	A	1500	1432	6.99
12	A	1444	1379	3.84
13	A	1416	1351	12.53
14	A	1384	1321	2.39
15	A	1263	1206	0.40
16	A	1211	1155	46.63
17	A	1062	1014	4.68
18	A	989	944	10.17
19	A	957	914	1.11
20	A	837	799	0.26
21	A	742	708	0.56
22	A	596	569	3.75
23	A	422	403	0.01
24	A	366	349	0.52
25	A	323	309	0.06
26	A	284	271	0.03
27	A	224	213	0.44
28	A	3152	3009	11.34
29	A	3143	2999	37.87
30	A	3139	2995	2.84
31	A	3115	2973	2.52
32	A	3047	2908	21.59
33	A	1526	1456	3.04
34	A	1507	1438	6.23
35	A	1497	1429	5.57
36	A	1487	1419	4.59
37	A	1415	1351	12.70
38	A	1258	1201	3.21
39	A	1052	1004	0.22
40	A	993	947	6.57
41	A	974	929	0.02
42	A	948	905	0.38
43	A	401	383	0.18
44	A	308	294	0.47
45	A	283	270	0.06
46	A	240	229	0.02
47	A	179	171	0.95
48	A	52	49	2.13

Unscaled Zero Point Vibrational Energy (zpe) 35515.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33895.7 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
0.12578	0.07087	0.06538

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	-0.734	-1.019	0.000
C2	0.000	0.678	0.000
C3	-1.212	1.606	0.000
C4	0.712	-2.105	0.000
H5	0.320	-3.122	0.000
H6	-0.882	2.648	0.000
C7	0.835	0.908	1.255
C8	0.835	0.908	-1.255
H9	1.324	-1.978	0.893
H10	1.324	-1.978	-0.893
H11	0.243	0.743	-2.157
H12	0.243	0.743	2.157
H13	1.208	1.937	1.275
H14	1.208	1.937	-1.275
H15	1.705	0.250	1.294
H16	1.705	0.250	-1.294
H17	-1.833	1.449	-0.885
H18	-1.833	1.449	0.885

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8489	2.6683	1.8083	2.3523	3.6703	2.7839	2.7839	2.4398	2.4398	2.9516	2.9516	3.7596	3.7596	3.0379	3.0379	2.8427	2.8427
C2	1.8489		1.5268	2.8728	3.8136	2.1587	1.5247	1.5247	3.0995	3.0995	2.1716	2.1716	2.1609	2.1609	2.1823	2.1823	2.1764	2.1764
C3	2.6683	1.5268		4.1805	4.9703	1.0935	2.5004	2.5004	4.4810	4.4810	2.7413	2.7413	2.7552	2.7552	3.4673	3.4673	1.0920	1.0920
C4	1.8083	2.8728	4.1805		1.0899	5.0137	3.2669	3.2669	1.0899	1.0899	3.6037	3.6037	4.2677	4.2677	2.8643	2.8643	4.4598	4.4598
H5	2.3523	3.8136	4.9703	1.0899		5.8943	4.2527	4.2527	1.7646	1.7646	4.4272	4.4272	5.2927	5.2927	3.8678	3.8678	5.1294	5.1294
H6	3.6703	2.1587	1.0935	5.0137	5.8943		2.7475	2.7475	5.2030	5.2030	3.0898	3.0898	2.5489	2.5489	3.7573	3.7573	1.7681	1.7681
C7	2.7839	1.5247	2.5004	3.2669	4.2527	2.7475		2.5103	2.9504	3.6314	3.4670	1.0912	1.0948	2.7565	1.0921	2.7726	3.4621	2.7469
C8	2.7839	1.5247	2.5004	3.2669	4.2527	2.7475	2.5103		3.6314	2.9504	1.0912	3.4670	2.7565	1.0948	2.7726	1.0921	2.7469	3.4621
H9	2.4398	3.0995	4.4810	1.0899	1.7646	5.2030	2.9504	3.6314		1.7855	4.2282	3.1898	3.9362	4.4772	2.2956	3.1447	4.9872	4.6598
H10	2.4398	3.0995	4.4810	1.0899	1.7646	5.2030	3.6314	2.9504	1.7855		3.1898	4.2282	4.4772	3.9362	3.1447	2.2956	4.6598	4.9872
H11	2.9516	2.1716	2.7413	3.6037	4.4272	3.0898	3.4670	1.0912	4.2282	3.1898		4.3140	3.7594	1.7707	3.7798	1.7681	2.5350	3.7494
H12	2.9516	2.1716	2.7413	3.6037	4.4272	3.0898	1.0912	3.4670	3.1898	4.2282	4.3140		1.7707	3.7594	1.7681	3.7798	3.7494	2.5350
H13	3.7596	2.1609	2.7552	4.2677	5.2927	2.5489	1.0948	2.7565	3.9362	4.4772	3.7594	1.7707		2.5493	1.7596	3.1131	3.7613	3.1044
H14	3.7596	2.1609	2.7552	4.2677	5.2927	2.5489	2.7565	1.0948	4.4772	3.9362	1.7707	3.7594	2.5493		3.1131	1.7596	3.1044	3.7613
H15	3.0379	2.1823	3.4673	2.8643	3.8678	3.7573	1.0921	2.7726	2.2956	3.1447	3.7798	1.7681	1.7596	3.1131		2.5871	4.3241	3.7578
H16	3.0379	2.1823	3.4673	2.8643	3.8678	3.7573	2.7726	1.0921	3.1447	2.2956	1.7681	3.7798	3.1131	1.7596	2.5871		3.7578	4.3241
H17	2.8427	2.1764	1.0920	4.4598	5.1294	1.7681	3.4621	2.7469	4.9872	4.6598	2.5350	3.7494	3.7613	3.1044	4.3241	3.7578		1.7691
H18	2.8427	2.1764	1.0920	4.4598	5.1294	1.7681	2.7469	3.4621	4.6598	4.9872	3.7494	2.5350	3.1044	3.7613	3.7578	4.3241	1.7691

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	104.047	S1	C2	C7	110.849
S1	C2	C8	110.849	S1	C4	H5	105.835
S1	C4	H9	112.285	S1	C4	H10	112.285
C2	S1	C4	103.535	C2	C3	H6	109.840
C2	C3	H17	111.336	C2	C3	H18	111.336
C2	C7	H12	111.143	C2	C7	H13	110.076
C2	C7	H15	111.956	C2	C8	H11	111.143
C2	C8	H14	110.076	C2	C8	H16	111.956
C3	C2	C7	110.045	C3	C2	C8	110.045
H5	C4	H9	108.097	H5	C4	H10	108.097
H6	C3	H17	108.003	H6	C3	H18	108.003
C7	C2	C8	110.809	H9	C4	H10	109.989
H11	C8	H14	108.200	H11	C8	H16	108.159
H12	C7	H13	108.200	H12	C7	H15	108.159
H13	C7	H15	107.146	H14	C8	H16	107.146
H17	C3	H18	108.200

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	0.139
2	C	-0.306
3	C	-0.641
4	C	-0.833
5	H	0.258
6	H	0.227
7	C	-0.605
8	C	-0.605
9	H	0.251
10	H	0.251
11	H	0.244
12	H	0.244
13	H	0.221
14	H	0.221
15	H	0.225
16	H	0.225
17	H	0.242
18	H	0.242

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

	x	y	z	Total
	1.606	0.653	0.000	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.662	-2.669	0.000
y	-2.669	-44.679	0.000
z	0.000	0.000	-48.645

Traceless
	x	y	z
x	-2.000	-2.669	0.000
y	-2.669	3.975	0.000
z	0.000	0.000	-1.975

Polar
3z²-r²	-3.950
x²-y²	-3.983
xy	-2.669
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	225.178
(<r²>)^1/2	15.006

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)-)