CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-595.984252
Energy at 298.15K
HF Energy	-595.984252
Nuclear repulsion energy	325.838241

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3019	7.82
2	A'	3137	2999	27.53
3	A'	3120	2982	31.24
4	A'	3112	2975	38.23
5	A'	3067	2932	25.70
6	A'	3048	2914	34.29
7	A'	3043	2909	26.42
8	A'	1522	1455	9.15
9	A'	1505	1439	11.43
10	A'	1486	1421	0.40
11	A'	1479	1414	9.14
12	A'	1434	1371	4.17
13	A'	1405	1344	10.91
14	A'	1352	1293	1.08
15	A'	1256	1201	0.65
16	A'	1209	1155	41.32
17	A'	1053	1007	2.71
18	A'	970	927	6.52
19	A'	952	910	1.05
20	A'	832	795	0.32
21	A'	742	709	0.44
22	A'	596	570	3.37
23	A'	431	412	0.01
24	A'	369	353	0.48
25	A'	326	312	0.01
26	A'	268	256	0.02
27	A'	235	225	0.54
28	A"	3153	3015	10.21
29	A"	3136	2998	32.75
30	A"	3133	2995	0.04
31	A"	3108	2971	2.20
32	A"	3040	2906	19.74
33	A"	1507	1441	2.44
34	A"	1492	1426	2.32
35	A"	1482	1417	5.30
36	A"	1467	1402	5.29
37	A"	1406	1344	12.77
38	A"	1250	1195	3.10
39	A"	1046	1000	0.02
40	A"	974	931	0.58
41	A"	965	923	1.68
42	A"	941	899	0.19
43	A"	409	391	0.30
44	A"	314	300	0.42
45	A"	258	247	0.33
46	A"	202	193	0.35
47	A"	141	135	1.33
48	A"	60i	57i	1.12

Unscaled Zero Point Vibrational Energy (zpe) 35234.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 33683.9 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 wB97X-D/cc-pVTZ

A	B	C
0.12589	0.07105	0.06546

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.685	-1.053	0.000
C2	-0.028	0.675	0.000
C3	-1.281	1.552	0.000
C4	0.795	-2.089	0.000
H5	0.442	-3.119	0.000
H6	-0.993	2.605	0.000
C7	0.795	0.955	1.255
C8	0.795	0.955	-1.255
H9	1.398	-1.933	0.892
H10	1.398	-1.933	-0.892
H11	0.218	0.750	-2.156
H12	0.218	0.750	2.156
H13	1.100	2.004	1.271
H14	1.100	2.004	-1.271
H15	1.703	0.353	1.285
H16	1.703	0.353	-1.285
H17	-1.890	1.366	-0.885
H18	-1.890	1.366	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	2.6723	1.8073	2.3535	3.6712	2.7923	2.7923	2.4313	2.4313	2.9523	2.9523	3.7613	3.7613	3.0550	3.0550	2.8436	2.8436
C2	1.8489		1.5288	2.8848	3.8231	2.1576	1.5268	1.5268	3.1040	3.1040	2.1712	2.1712	2.1573	2.1573	2.1803	2.1803	2.1739	2.1739
C3	2.6723	1.5288		4.1917	4.9786	1.0918	2.4982	2.4982	4.4855	4.4855	2.7452	2.7452	2.7366	2.7366	3.4632	3.4632	1.0902	1.0902
C4	1.8073	2.8848	4.1917		1.0882	5.0237	3.2925	3.2925	1.0879	1.0879	3.6120	3.6120	4.2968	4.2968	2.9053	2.9053	4.4647	4.4647
H5	2.3535	3.8231	4.9786	1.0882		5.9013	4.2769	4.2769	1.7649	1.7649	4.4351	4.4351	5.3187	5.3187	3.9107	3.9107	5.1319	5.1319
H6	3.6712	2.1576	1.0918	5.0237	5.9013		2.7381	2.7381	5.2069	5.2069	3.0910	3.0910	2.5217	2.5217	3.7409	3.7409	1.7673	1.7673
C7	2.7923	1.5268	2.4982	3.2925	4.2769	2.7381		2.5098	2.9723	3.6486	3.4653	1.0894	1.0928	2.7520	1.0898	2.7637	3.4580	2.7418
C8	2.7923	1.5268	2.4982	3.2925	4.2769	2.7381	2.5098		3.6486	2.9723	1.0894	3.4653	2.7520	1.0928	2.7637	1.0898	2.7418	3.4580
H9	2.4313	3.1040	4.4855	1.0879	1.7649	5.2069	2.9723	3.6486		1.7839	4.2291	3.1927	3.9664	4.5018	2.3396	3.1715	4.9854	4.6582
H10	2.4313	3.1040	4.4855	1.0879	1.7649	5.2069	3.6486	2.9723	1.7839		3.1927	4.2291	4.5018	3.9664	3.1715	2.3396	4.6582	4.9854
H11	2.9523	2.1712	2.7452	3.6120	4.4351	3.0910	3.4653	1.0894	4.2291	3.1927		4.3118	3.7539	1.7700	3.7689	1.7672	2.5375	3.7506
H12	2.9523	2.1712	2.7452	3.6120	4.4351	3.0910	1.0894	3.4653	3.1927	4.2291	4.3118		1.7700	3.7539	1.7672	3.7689	3.7506	2.5375
H13	3.7613	2.1573	2.7366	4.2968	5.3187	2.5217	1.0928	2.7520	3.9664	4.5018	3.7539	1.7700		2.5417	1.7576	3.1019	3.7411	3.0821
H14	3.7613	2.1573	2.7366	4.2968	5.3187	2.5217	2.7520	1.0928	4.5018	3.9664	1.7700	3.7539	2.5417		3.1019	1.7576	3.0821	3.7411
H15	3.0550	2.1803	3.4632	2.9053	3.9107	3.7409	1.0898	2.7637	2.3396	3.1715	3.7689	1.7672	1.7576	3.1019		2.5701	4.3181	3.7549
H16	3.0550	2.1803	3.4632	2.9053	3.9107	3.7409	2.7637	1.0898	3.1715	2.3396	1.7672	3.7689	3.1019	1.7576	2.5701		3.7549	4.3181
H17	2.8436	2.1739	1.0902	4.4647	5.1319	1.7673	3.4580	2.7418	4.9854	4.6582	2.5375	3.7506	3.7411	3.0821	4.3181	3.7549		1.7691
H18	2.8436	2.1739	1.0902	4.4647	5.1319	1.7673	2.7418	3.4580	4.6582	4.9854	3.7506	2.5375	3.0821	3.7411	3.7549	4.3181	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	104.185	S1	C2	C7	111.263
S1	C2	C8	111.263	S1	C4	H5	106.066
S1	C4	H9	111.821	S1	C4	H10	111.821
C2	S1	C4	104.180	C2	C3	H6	109.713
C2	C3	H17	111.103	C2	C3	H18	111.103
C2	C7	H12	111.078	C2	C7	H13	109.773
C2	C7	H15	111.792	C2	C8	H11	111.078
C2	C8	H14	109.773	C2	C8	H16	111.792
C3	C2	C7	109.692	C3	C2	C8	109.692
H5	C4	H9	108.395	H5	C4	H10	108.395
H6	C3	H17	108.179	H6	C3	H18	108.179
C7	C2	C8	110.556	H9	C4	H10	110.147
H11	C8	H14	108.408	H11	C8	H16	108.379
H12	C7	H13	108.408	H12	C7	H15	108.379
H13	C7	H15	107.275	H14	C8	H16	107.275
H17	C3	H18	108.467

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.100
2	C	0.023
3	C	-0.307
4	C	-0.284
5	H	0.114
6	H	0.098
7	C	-0.307
8	C	-0.307
9	H	0.104
10	H	0.104
11	H	0.115
12	H	0.115
13	H	0.102
14	H	0.102
15	H	0.104
16	H	0.104
17	H	0.110
18	H	0.110

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

	x	y	z	Total
	1.487	0.660	0.000	1.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.124	-2.620	0.000
y	-2.620	-44.764	0.000
z	0.000	0.000	-48.228

Traceless
	x	y	z
x	-1.628	-2.620	0.000
y	-2.620	3.412	0.000
z	0.000	0.000	-1.784

Polar
3z²-r²	-3.567
x²-y²	-3.360
xy	-2.620
xz	0.000
yz	0.000

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

	x	y	z
x	11.532	-0.493	0.000
y	-0.493	13.584	0.000
z	0.000	0.000	10.463

<r²> (average value of r²) Å²

<r²>	224.580
(<r²>)^1/2	14.986

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

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