CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.471734
Energy at 298.15K	-595.484252
HF Energy	-595.471734
Nuclear repulsion energy	322.566616

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3036	7.67
2	A'	3073	3022	25.75
3	A'	3055	3005	27.33
4	A'	3047	2996	39.30
5	A'	2990	2940	26.71
6	A'	2982	2933	29.84
7	A'	2976	2927	26.41
8	A'	1497	1472	9.48
9	A'	1483	1458	10.79
10	A'	1469	1445	4.12
11	A'	1462	1438	7.83
12	A'	1402	1379	2.81
13	A'	1374	1351	8.40
14	A'	1334	1312	2.54
15	A'	1222	1201	1.29
16	A'	1167	1148	48.68
17	A'	1028	1011	3.75
18	A'	954	939	10.47
19	A'	925	910	1.19
20	A'	804	790	0.25
21	A'	710	698	0.51
22	A'	564	555	3.87
23	A'	406	399	0.02
24	A'	352	346	0.82
25	A'	309	304	0.02
26	A'	272	268	0.05
27	A'	211	208	0.45
28	A"	3073	3022	0.01
29	A"	3071	3020	38.07
30	A"	3067	3017	5.03
31	A"	3042	2992	2.22
32	A"	2972	2923	18.70
33	A"	1484	1459	2.50
34	A"	1467	1443	2.74
35	A"	1457	1433	3.05
36	A"	1445	1421	5.96
37	A"	1373	1350	9.05
38	A"	1218	1198	4.78
39	A"	1020	1003	0.11
40	A"	956	940	5.21
41	A"	944	929	0.03
42	A"	917	902	0.33
43	A"	389	382	0.38
44	A"	292	288	0.87
45	A"	269	265	0.06
46	A"	230	226	0.02
47	A"	169	166	0.97
48	A"	58	57	2.04

Unscaled Zero Point Vibrational Energy (zpe) 34532.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33962.5 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 PBEPBEultrafine/6-31G*

A	B	C
0.12353	0.06962	0.06418

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.700	-1.056	0.000
C2	-0.029	0.679	0.000
C3	-1.289	1.567	0.000
C4	0.805	-2.086	0.000
H5	0.452	-3.129	0.000
H6	-0.989	2.629	0.000
C7	0.805	0.948	1.266
C8	0.805	0.948	-1.266
H9	1.419	-1.929	0.901
H10	1.419	-1.929	-0.901
H11	0.216	0.754	-2.177
H12	0.216	0.754	2.177
H13	1.135	2.003	1.282
H14	1.135	2.003	-1.282
H15	1.711	0.319	1.299
H16	1.711	0.319	-1.299
H17	-1.908	1.384	-0.894
H18	-1.908	1.384	0.894

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8595	2.6877	1.8235	2.3711	3.6964	2.8071	2.8071	2.4627	2.4627	2.9750	2.9750	3.7898	3.7898	3.0636	3.0636	2.8654	2.8654
C2	1.8595		1.5409	2.8876	3.8376	2.1741	1.5395	1.5395	3.1162	3.1162	2.1916	2.1916	2.1796	2.1796	2.2010	2.2010	2.1969	2.1969
C3	2.6877	1.5409		4.2099	5.0074	1.1040	2.5236	2.5236	4.5127	4.5127	2.7676	2.7676	2.7761	2.7761	3.4987	3.4987	1.1031	1.1031
C4	1.8235	2.8876	4.2099		1.1011	5.0450	3.2869	3.2869	1.1020	1.1020	3.6264	3.6264	4.2973	4.2973	2.8789	2.8789	4.4941	4.4941
H5	2.3711	3.8376	5.0074	1.1011		5.9355	4.2829	4.2829	1.7855	1.7855	4.4575	4.4575	5.3328	5.3328	3.8930	3.8930	5.1699	5.1699
H6	3.6964	2.1741	1.1040	5.0450	5.9355		2.7658	2.7658	5.2337	5.2337	3.1153	3.1153	2.5590	2.5590	3.7838	3.7838	1.7874	1.7874
C7	2.8071	1.5395	2.5236	3.2869	4.2829	2.7658		2.5312	2.9640	3.6536	3.4976	1.1022	1.1054	2.7767	1.1033	2.7916	3.4951	2.7728
C8	2.8071	1.5395	2.5236	3.2869	4.2829	2.7658	2.5312		3.6536	2.9640	1.1022	3.4976	2.7767	1.1054	2.7916	1.1033	2.7728	3.4951
H9	2.4627	3.1162	4.5127	1.1020	1.7855	5.2337	2.9640	3.6536		1.8029	4.2571	3.2054	3.9602	4.5060	2.3009	3.1588	5.0268	4.6951
H10	2.4627	3.1162	4.5127	1.1020	1.7855	5.2337	3.6536	2.9640	1.8029		3.2054	4.2571	4.5060	3.9602	3.1588	2.3009	4.6951	5.0268
H11	2.9750	2.1916	2.7676	3.6264	4.4575	3.1153	3.4976	1.1022	4.2571	3.2054		4.3531	3.7898	1.7902	3.8085	1.7876	2.5592	3.7862
H12	2.9750	2.1916	2.7676	3.6264	4.4575	3.1153	1.1022	3.4976	3.2054	4.2571	4.3531		1.7902	3.7898	1.7876	3.8085	3.7862	2.5592
H13	3.7898	2.1796	2.7761	4.2973	5.3328	2.5590	1.1054	2.7767	3.9602	4.5060	3.7898	1.7902		2.5632	1.7799	3.1348	3.7918	3.1294
H14	3.7898	2.1796	2.7761	4.2973	5.3328	2.5590	2.7767	1.1054	4.5060	3.9602	1.7902	3.7898	2.5632		3.1348	1.7799	3.1294	3.7918
H15	3.0636	2.2010	3.4987	2.8789	3.8930	3.7838	1.1033	2.7916	2.3009	3.1588	3.8085	1.7876	1.7799	3.1348		2.5980	4.3634	3.7938
H16	3.0636	2.2010	3.4987	2.8789	3.8930	3.7838	2.7916	1.1033	3.1588	2.3009	1.7876	3.8085	3.1348	1.7799	2.5980		3.7938	4.3634
H17	2.8654	2.1969	1.1031	4.4941	5.1699	1.7874	3.4951	2.7728	5.0268	4.6951	2.5592	3.7862	3.7918	3.1294	4.3634	3.7938		1.7886
H18	2.8654	2.1969	1.1031	4.4941	5.1699	1.7874	2.7728	3.4951	4.6951	5.0268	3.7862	2.5592	3.1294	3.7918	3.7938	4.3634	1.7886

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	104.051	S1	C2	C7	110.999
S1	C2	C8	110.999	S1	C4	H5	105.674
S1	C4	H9	112.305	S1	C4	H10	112.305
C2	S1	C4	103.261	C2	C3	H6	109.457
C2	C3	H17	111.304	C2	C3	H18	111.304
C2	C7	H12	111.032	C2	C7	H13	109.902
C2	C7	H15	111.720	C2	C8	H11	111.032
C2	C8	H14	109.902	C2	C8	H16	111.720
C3	C2	C7	110.013	C3	C2	C8	110.013
H5	C4	H9	108.278	H5	C4	H10	108.278
H6	C3	H17	108.167	H6	C3	H18	108.167
C7	C2	C8	110.584	H9	C4	H10	109.770
H11	C8	H14	108.374	H11	C8	H16	108.296
H12	C7	H13	108.374	H12	C7	H15	108.296
H13	C7	H15	107.385	H14	C8	H16	107.385
H17	C3	H18	108.337

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.087
2	C	-0.087
3	C	-0.484
4	C	-0.640
5	H	0.199
6	H	0.160
7	C	-0.469
8	C	-0.469
9	H	0.190
10	H	0.190
11	H	0.172
12	H	0.172
13	H	0.156
14	H	0.156
15	H	0.158
16	H	0.158
17	H	0.174
18	H	0.174

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

	x	y	z	Total
	1.533	0.700	0.000	1.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.609	-2.784	-0.001
y	-2.784	-44.276	0.004
z	-0.001	0.004	-47.895

Traceless
	x	y	z
x	-1.523	-2.784	-0.001
y	-2.784	3.476	0.004
z	-0.001	0.004	-1.953

Polar
3z²-r²	-3.906
x²-y²	-3.333
xy	-2.784
xz	-0.001
yz	0.004

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

	x	y	z
x	10.287	-0.340	-0.001
y	-0.340	12.644	0.001
z	-0.001	0.001	9.322

<r²> (average value of r²) Å²

<r²>	228.269
(<r²>)^1/2	15.109

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

using model chemistry: PBEPBEultrafine/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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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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