CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-593.912211
Energy at 298.15K	-593.925434
Nuclear repulsion energy	324.951999

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	2971	16.75
2	A	3247	2950	48.45
3	A	3230	2934	82.64
4	A	3221	2926	23.21
5	A	3190	2899	26.00
6	A	3169	2879	51.81
7	A	3160	2871	25.61
8	A	1636	1486	8.17
9	A	1622	1474	10.12
10	A	1609	1461	2.34
11	A	1604	1457	5.48
12	A	1554	1412	1.47
13	A	1527	1387	5.15
14	A	1486	1350	4.87
15	A	1347	1224	0.15
16	A	1308	1188	50.00
17	A	1140	1036	3.91
18	A	1063	966	7.51
19	A	1010	918	0.68
20	A	878	798	1.77
21	A	781	709	1.55
22	A	629	572	5.75
23	A	449	408	0.11
24	A	392	356	0.52
25	A	343	312	0.13
26	A	296	269	0.00
27	A	233	212	0.39
28	A	3276	2976	18.23
29	A	3244	2947	49.40
30	A	3238	2941	4.34
31	A	3217	2922	4.04
32	A	3157	2868	21.52
33	A	1623	1474	2.61
34	A	1607	1460	2.63
35	A	1598	1452	3.45
36	A	1589	1444	4.94
37	A	1526	1387	5.67
38	A	1341	1218	2.78
39	A	1129	1025	0.01
40	A	1059	962	3.18
41	A	1045	949	0.01
42	A	1005	913	0.21
43	A	431	391	0.18
44	A	327	297	0.38
45	A	294	267	0.05
46	A	243	220	0.06
47	A	189	171	0.69
48	A	53	48	2.70

Unscaled Zero Point Vibrational Energy (zpe) 37290.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33878.3 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 HF/6-311G**

A	B	C
0.12600	0.06998	0.06473

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.681	-1.053	0.000
C2	-0.032	0.677	0.000
C3	-1.287	1.559	0.000
C4	0.796	-2.100	0.000
H5	0.432	-3.120	0.000
H6	-0.998	2.606	0.000
C7	0.796	0.956	1.258
C8	0.796	0.956	-1.258
H9	1.398	-1.952	0.887
H10	1.398	-1.952	-0.887
H11	0.220	0.760	-2.155
H12	0.220	0.760	2.155
H13	1.106	1.999	1.271
H14	1.106	1.999	-1.271
H15	1.695	0.350	1.292
H16	1.695	0.350	-1.292
H17	-1.896	1.376	-0.879
H18	-1.896	1.376	0.879

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8476	2.6806	1.8112	2.3480	3.6725	2.7927	2.7927	2.4323	2.4323	2.9567	2.9567	3.7576	3.7576	3.0470	3.0470	2.8543	2.8543
C2	1.8476		1.5336	2.8984	3.8254	2.1573	1.5317	1.5317	3.1211	3.1211	2.1716	2.1716	2.1579	2.1579	2.1814	2.1814	2.1762	2.1762
C3	2.6806	1.5336		4.2104	4.9844	1.0867	2.5069	2.5069	4.5073	4.5073	2.7486	2.7486	2.7448	2.7448	3.4673	3.4673	1.0850	1.0850
C4	1.8112	2.8984	4.2104		1.0828	5.0368	3.3051	3.3051	1.0817	1.0817	3.6274	3.6274	4.3028	4.3028	2.9124	2.9124	4.4839	4.4839
H5	2.3480	3.8254	4.9844	1.0828		5.9020	4.2812	4.2812	1.7561	1.7561	4.4433	4.4433	5.3170	5.3170	3.9124	3.9124	5.1387	5.1387
H6	3.6725	2.1573	1.0867	5.0368	5.9020		2.7430	2.7430	5.2248	5.2248	3.0884	3.0884	2.5318	2.5318	3.7430	3.7430	1.7586	1.7586
C7	2.7927	1.5317	2.5069	3.3051	4.2812	2.7430		2.5162	2.9924	3.6628	3.4673	1.0842	1.0877	2.7535	1.0847	2.7706	3.4628	2.7507
C8	2.7927	1.5317	2.5069	3.3051	4.2812	2.7430	2.5162		3.6628	2.9924	1.0842	3.4673	2.7535	1.0877	2.7706	1.0847	2.7507	3.4628
H9	2.4323	3.1211	4.5073	1.0817	1.7561	5.2248	2.9924	3.6628		1.7734	4.2418	3.2169	3.9798	4.5109	2.3562	3.1831	5.0040	4.6820
H10	2.4323	3.1211	4.5073	1.0817	1.7561	5.2248	3.6628	2.9924	1.7734		3.2169	4.2418	4.5109	3.9798	3.1831	2.3562	4.6820	5.0040
H11	2.9567	2.1716	2.7486	3.6274	4.4433	3.0884	3.4673	1.0842	4.2418	3.2169		4.3108	3.7500	1.7608	3.7717	1.7580	2.5465	3.7505
H12	2.9567	2.1716	2.7486	3.6274	4.4433	3.0884	1.0842	3.4673	3.2169	4.2418	4.3108		1.7608	3.7500	1.7580	3.7717	3.7505	2.5465
H13	3.7576	2.1579	2.7448	4.3028	5.3170	2.5318	1.0877	2.7535	3.9798	4.5109	3.7500	1.7608		2.5429	1.7508	3.1039	3.7446	3.0902
H14	3.7576	2.1579	2.7448	4.3028	5.3170	2.5318	2.7535	1.0877	4.5109	3.9798	1.7608	3.7500	2.5429		3.1039	1.7508	3.0902	3.7446
H15	3.0470	2.1814	3.4673	2.9124	3.9124	3.7430	1.0847	2.7706	2.3562	3.1831	3.7717	1.7580	1.7508	3.1039		2.5831	4.3199	3.7575
H16	3.0470	2.1814	3.4673	2.9124	3.9124	3.7430	2.7706	1.0847	3.1831	2.3562	1.7580	3.7717	3.1039	1.7508	2.5831		3.7575	4.3199
H17	2.8543	2.1762	1.0850	4.4839	5.1387	1.7586	3.4628	2.7507	5.0040	4.6820	2.5465	3.7505	3.7446	3.0902	4.3199	3.7575		1.7587
H18	2.8543	2.1762	1.0850	4.4839	5.1387	1.7586	2.7507	3.4628	4.6820	5.0040	3.7505	2.5465	3.0902	3.7446	3.7575	4.3199	1.7587

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	104.510	S1	C2	C7	111.122
S1	C2	C8	111.122	S1	C4	H5	105.683
S1	C4	H9	111.967	S1	C4	H10	111.967
C2	S1	C4	104.771	C2	C3	H6	109.656
C2	C3	H17	111.256	C2	C3	H18	111.256
C2	C7	H12	111.076	C2	C7	H13	109.779
C2	C7	H15	111.830	C2	C8	H11	111.076
C2	C8	H14	109.779	C2	C8	H16	111.830
C3	C2	C7	109.740	C3	C2	C8	109.740
H5	C4	H9	108.452	H5	C4	H10	108.452
H6	C3	H17	108.146	H6	C3	H18	108.146
C7	C2	C8	110.446	H9	C4	H10	110.109
H11	C8	H14	108.332	H11	C8	H16	108.293
H12	C7	H13	108.332	H12	C7	H15	108.293
H13	C7	H15	107.396	H14	C8	H16	107.396
H17	C3	H18	108.274

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.055
2	C	-0.417
3	C	-0.203
4	C	-0.390
5	H	0.128
6	H	0.095
7	C	-0.164
8	C	-0.164
9	H	0.121
10	H	0.121
11	H	0.114
12	H	0.114
13	H	0.090
14	H	0.090
15	H	0.092
16	H	0.092
17	H	0.112
18	H	0.112

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

	x	y	z	Total
	1.699	0.789	0.000	1.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.063	-3.036	0.000
y	-3.036	-45.484	0.000
z	0.000	0.000	-49.082

Traceless
	x	y	z
x	-1.780	-3.036	0.000
y	-3.036	3.588	0.000
z	0.000	0.000	-1.808

Polar
3z²-r²	-3.616
x²-y²	-3.578
xy	-3.036
xz	0.000
yz	0.000

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

	x	y	z
x	10.536	-0.313	0.000
y	-0.313	12.566	0.000
z	0.000	0.000	9.342

<r²> (average value of r²) Å²

<r²>	227.029
(<r²>)^1/2	15.067

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

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

States and conformations

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