CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-595.603079
Energy at 298.15K	-595.615849
HF Energy	-595.603079
Nuclear repulsion energy	325.204265

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3026	6.47
2	A'	3153	3010	28.00
3	A'	3138	2996	26.70
4	A'	3128	2987	40.66
5	A'	3067	2929	29.54
6	A'	3057	2919	33.75
7	A'	3051	2913	30.44
8	A'	1520	1451	13.46
9	A'	1505	1437	13.92
10	A'	1489	1421	3.00
11	A'	1481	1414	8.57
12	A'	1432	1368	5.16
13	A'	1404	1340	13.18
14	A'	1366	1305	1.92
15	A'	1256	1199	0.48
16	A'	1203	1148	43.66
17	A'	1053	1006	3.94
18	A'	979	935	8.80
19	A'	953	910	1.02
20	A'	837	800	0.32
21	A'	746	713	0.44
22	A'	598	571	3.82
23	A'	426	406	0.04
24	A'	367	351	0.46
25	A'	324	309	0.04
26	A'	279	266	0.02
27	A'	222	212	0.47
28	A"	3158	3016	7.51
29	A"	3152	3009	27.14
30	A"	3149	3006	3.90
31	A"	3125	2983	2.06
32	A"	3048	2910	24.50
33	A"	1507	1439	4.06
34	A"	1487	1420	4.61
35	A"	1478	1411	3.19
36	A"	1466	1400	7.86
37	A"	1403	1339	16.09
38	A"	1251	1195	2.56
39	A"	1045	998	0.13
40	A"	980	935	2.70
41	A"	967	923	0.00
42	A"	944	901	0.17
43	A"	405	386	0.37
44	A"	309	295	0.66
45	A"	281	268	0.07
46	A"	236	226	0.05
47	A"	173	166	1.00
48	A"	39	37	2.06

Unscaled Zero Point Vibrational Energy (zpe) 35401.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33801.4 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 HSEh1PBE/6-31+G**

A	B	C
0.12548	0.07076	0.06526

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.482	-0.938	0.000
C2	-0.098	0.523	0.000
C3	-1.384	1.359	0.000
C4	0.726	-1.839	0.000
H5	0.398	-2.879	0.000
H6	-1.136	2.420	0.000
C7	0.726	0.878	1.254
C8	0.726	0.878	-1.254
H9	1.343	-1.675	0.888
H10	1.343	-1.675	-0.888
H11	0.144	0.645	-2.147
H12	0.144	0.645	2.147
H13	0.976	1.941	1.245
H14	0.976	1.941	-1.245
H15	1.650	0.302	1.275
H16	1.650	0.302	-1.275
H17	-1.971	1.122	-0.891
H18	-1.971	1.122	0.891

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.5107	2.4683	1.5071	2.1313	3.4213	2.5162	2.5162	2.1595	2.1595	2.7401	2.7401	3.4594	3.4594	2.7767	2.7767	2.6934	2.6934
C2	1.5107		1.5341	2.5018	3.4379	2.1626	1.5418	1.5418	2.7744	2.7744	2.1643	2.1643	2.1715	2.1715	2.1752	2.1752	2.1582	2.1582
C3	2.4683	1.5341		3.8320	4.5981	1.0893	2.5011	2.5011	4.1756	4.1756	2.7307	2.7307	2.7312	2.7312	3.4571	3.4571	1.0922	1.0922
C4	1.5071	2.5018	3.8320		1.0901	4.6486	2.9929	2.9929	1.0940	1.0940	3.3346	3.3346	3.9880	3.9880	2.6579	2.6579	4.1031	4.1031
H5	2.1313	3.4379	4.5981	1.0901		5.5168	3.9746	3.9746	1.7692	1.7692	4.1342	4.1342	5.0118	5.0118	3.6483	3.6483	4.7347	4.7347
H6	3.4213	2.1626	1.0893	4.6486	5.5168		2.7231	2.7231	4.8689	4.8689	3.0662	3.0662	2.4981	2.4981	3.7250	3.7250	1.7812	1.7812
C7	2.5162	1.5418	2.5011	2.9929	3.9746	2.7231		2.5073	2.6524	3.3897	3.4583	1.0918	1.0919	2.7265	1.0895	2.7535	3.4536	2.7316
C8	2.5162	1.5418	2.5011	2.9929	3.9746	2.7231	2.5073		3.3897	2.6524	1.0918	3.4583	2.7265	1.0919	2.7535	1.0895	2.7316	3.4536
H9	2.1595	2.7744	4.1756	1.0940	1.7692	4.8689	2.6524	3.3897		1.7766	4.0043	2.8990	3.6524	4.2146	2.0378	2.9468	4.6872	4.3365
H10	2.1595	2.7744	4.1756	1.0940	1.7692	4.8689	3.3897	2.6524	1.7766		2.8990	4.0043	4.2146	3.6524	2.9468	2.0378	4.3365	4.6872
H11	2.7401	2.1643	2.7307	3.3346	4.1342	3.0662	3.4583	1.0918	4.0043	2.8990		4.2946	3.7256	1.7856	3.7550	1.7738	2.5056	3.7320
H12	2.7401	2.1643	2.7307	3.3346	4.1342	3.0662	1.0918	3.4583	2.8990	4.0043	4.2946		1.7856	3.7256	1.7738	3.7550	3.7320	2.5056
H13	3.4594	2.1715	2.7312	3.9880	5.0118	2.4981	1.0919	2.7265	3.6524	4.2146	3.7256	1.7856		2.4895	1.7728	3.0809	3.7299	3.0787
H14	3.4594	2.1715	2.7312	3.9880	5.0118	2.4981	2.7265	1.0919	4.2146	3.6524	1.7856	3.7256	2.4895		3.0809	1.7728	3.0787	3.7299
H15	2.7767	2.1752	3.4571	2.6579	3.6483	3.7250	1.0895	2.7535	2.0378	2.9468	3.7550	1.7738	1.7728	3.0809		2.5505	4.2979	3.7322
H16	2.7767	2.1752	3.4571	2.6579	3.6483	3.7250	2.7535	1.0895	2.9468	2.0378	1.7738	3.7550	3.0809	1.7728	2.5505		3.7322	4.2979
H17	2.6934	2.1582	1.0922	4.1031	4.7347	1.7812	3.4536	2.7316	4.6872	4.3365	2.5056	3.7320	3.7299	3.0787	4.2979	3.7322		1.7812
H18	2.6934	2.1582	1.0922	4.1031	4.7347	1.7812	2.7316	3.4536	4.3365	4.6872	3.7320	2.5056	3.0787	3.7299	3.7322	4.2979	1.7812

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	108.319	S1	C2	C7	111.035
S1	C2	C8	111.035	S1	C4	H5	109.241
S1	C4	H9	111.251	S1	C4	H10	111.251
C2	S1	C4	111.993	C2	C3	H6	109.880
C2	C3	H17	109.369	C2	C3	H18	109.369
C2	C7	H12	109.340	C2	C7	H13	109.899
C2	C7	H15	110.330	C2	C8	H11	109.340
C2	C8	H14	109.899	C2	C8	H16	110.330
C3	C2	C7	108.802	C3	C2	C8	108.802
H5	C4	H9	108.207	H5	C4	H10	108.207
H6	C3	H17	109.477	H6	C3	H18	109.477
C7	C2	C8	108.795	H9	C4	H10	108.586
H11	C8	H14	109.711	H11	C8	H16	108.818
H12	C7	H13	109.711	H12	C7	H15	108.818
H13	C7	H15	108.723	H14	C8	H16	108.723
H17	C3	H18	109.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	0.090
2	C	0.132
3	C	-0.569
4	C	-0.625
5	H	0.199
6	H	0.172
7	C	-0.583
8	C	-0.583
9	H	0.189
10	H	0.189
11	H	0.183
12	H	0.183
13	H	0.167
14	H	0.167
15	H	0.162
16	H	0.162
17	H	0.183
18	H	0.183

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

	x	y	z	Total
	1.582	0.695	0.000	1.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.616	-2.821	0.000
y	-2.821	-45.083	0.000
z	0.000	0.000	-48.783

Traceless
	x	y	z
x	-1.683	-2.821	0.000
y	-2.821	3.617	0.000
z	0.000	0.000	-1.934

Polar
3z²-r²	-3.868
x²-y²	-3.534
xy	-2.821
xz	0.000
yz	0.000

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

	x	y	z
x	11.388	-0.350	0.000
y	-0.350	13.449	0.000
z	0.000	0.000	10.813

<r²> (average value of r²) Å²

<r²>	225.638
(<r²>)^1/2	15.021

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

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