CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.953619
Energy at 298.15K	-595.966352
Nuclear repulsion energy	324.883001

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3035	7.91
2	A	3153	3022	27.79
3	A	3135	3005	31.59
4	A	3127	2997	35.85
5	A	3061	2933	28.53
6	A	3055	2927	38.04
7	A	3049	2922	24.41
8	A	1500	1437	8.76
9	A	1484	1422	9.41
10	A	1468	1407	0.63
11	A	1451	1390	9.25
12	A	1413	1355	4.16
13	A	1387	1329	11.25
14	A	1325	1270	1.26
15	A	1253	1200	0.42
16	A	1191	1141	44.01
17	A	1044	1000	2.61
18	A	959	919	6.59
19	A	947	908	0.94
20	A	835	800	0.24
21	A	741	710	0.51
22	A	593	569	3.59
23	A	423	406	0.01
24	A	366	350	0.66
25	A	320	307	0.01
26	A	277	265	0.02
27	A	219	210	0.47
28	A	3156	3024	3.10
29	A	3151	3020	29.61
30	A	3146	3015	6.60
31	A	3123	2993	2.29
32	A	3046	2919	20.67
33	A	1485	1423	3.85
34	A	1466	1405	1.90
35	A	1458	1397	1.79
36	A	1440	1380	6.69
37	A	1386	1328	13.84
38	A	1247	1195	2.33
39	A	1037	994	0.20
40	A	958	918	0.63
41	A	955	915	1.35
42	A	939	900	0.23
43	A	404	387	0.30
44	A	305	293	0.59
45	A	274	262	0.08
46	A	224	215	0.07
47	A	166	159	0.93
48	A	43	41	1.83

Unscaled Zero Point Vibrational Energy (zpe) 35173.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33707.0 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/aug-cc-pVDZ

A	B	C
0.12533	0.07065	0.06513

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.694	-1.049	0.000
C2	-0.028	0.683	0.000
C3	-1.280	1.560	0.000
C4	0.799	-2.078	0.000
H5	0.443	-3.114	0.000
H6	-0.989	2.619	0.000
C7	0.799	0.941	1.256
C8	0.799	0.941	-1.256
H9	1.406	-1.923	0.899
H10	1.406	-1.923	-0.899
H11	0.211	0.750	-2.161
H12	0.211	0.750	2.161
H13	1.135	1.988	1.275
H14	1.135	1.988	-1.275
H15	1.695	0.310	1.288
H16	1.695	0.310	-1.288
H17	-1.894	1.374	-0.889
H18	-1.894	1.374	0.889

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8555	2.6744	1.8131	2.3575	3.6803	2.7868	2.7868	2.4458	2.4458	2.9535	2.9535	3.7669	3.7669	3.0352	3.0352	2.8462	2.8462
C2	1.8555		1.5284	2.8823	3.8264	2.1617	1.5262	1.5262	3.1075	3.1075	2.1751	2.1751	2.1632	2.1632	2.1835	2.1835	2.1793	2.1793
C3	2.6744	1.5284		4.1904	4.9820	1.0982	2.5067	2.5067	4.4895	4.4895	2.7472	2.7472	2.7634	2.7634	3.4745	3.4745	1.0968	1.0968
C4	1.8131	2.8823	4.1904		1.0956	5.0263	3.2699	3.2699	1.0959	1.0959	3.6073	3.6073	4.2741	4.2741	2.8571	2.8571	4.4674	4.4674
H5	2.3575	3.8264	4.9820	1.0956		5.9098	4.2601	4.2601	1.7763	1.7763	4.4334	4.4334	5.3041	5.3041	3.8665	3.8665	5.1376	5.1376
H6	3.6803	2.1617	1.0982	5.0263	5.9098		2.7556	2.7556	5.2133	5.2133	3.0990	3.0990	2.5562	2.5562	3.7680	3.7680	1.7781	1.7781
C7	2.7868	1.5262	2.5067	3.2699	4.2601	2.7556		2.5129	2.9491	3.6353	3.4729	1.0959	1.0995	2.7597	1.0966	2.7701	3.4704	2.7522
C8	2.7868	1.5262	2.5067	3.2699	4.2601	2.7556	2.5129		3.6353	2.9491	1.0959	3.4729	2.7597	1.0995	2.7701	1.0966	2.7522	3.4704
H9	2.4458	3.1075	4.4895	1.0959	1.7763	5.2133	2.9491	3.6353		1.7981	4.2352	3.1883	3.9380	4.4824	2.2846	3.1385	4.9957	4.6647
H10	2.4458	3.1075	4.4895	1.0959	1.7763	5.2133	3.6353	2.9491	1.7981		3.1883	4.2352	4.4824	3.9380	3.1385	2.2846	4.6647	4.9957
H11	2.9535	2.1751	2.7472	3.6073	4.4334	3.0990	3.4729	1.0959	4.2352	3.1883		4.3219	3.7671	1.7808	3.7803	1.7779	2.5368	3.7579
H12	2.9535	2.1751	2.7472	3.6073	4.4334	3.0990	1.0959	3.4729	3.1883	4.2352	4.3219		1.7808	3.7671	1.7779	3.7803	3.7579	2.5368
H13	3.7669	2.1632	2.7634	4.2741	5.3041	2.5562	1.0995	2.7597	3.9380	4.4824	3.7671	1.7808		2.5497	1.7691	3.1138	3.7726	3.1141
H14	3.7669	2.1632	2.7634	4.2741	5.3041	2.5562	2.7597	1.0995	4.4824	3.9380	1.7808	3.7671	2.5497		3.1138	1.7691	3.1141	3.7726
H15	3.0352	2.1835	3.4745	2.8571	3.8665	3.7680	1.0966	2.7701	2.2846	3.1385	3.7803	1.7779	1.7691	3.1138		2.5752	4.3306	3.7648
H16	3.0352	2.1835	3.4745	2.8571	3.8665	3.7680	2.7701	1.0966	3.1385	2.2846	1.7779	3.7803	3.1138	1.7691	2.5752		3.7648	4.3306
H17	2.8462	2.1793	1.0968	4.4674	5.1376	1.7781	3.4704	2.7522	4.9957	4.6647	2.5368	3.7579	3.7726	3.1141	4.3306	3.7648		1.7785
H18	2.8462	2.1793	1.0968	4.4674	5.1376	1.7781	2.7522	3.4704	4.6647	4.9957	3.7579	2.5368	3.1141	3.7726	3.7648	4.3306	1.7785

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	104.011	S1	C2	C7	110.616
S1	C2	C8	110.616	S1	C4	H5	105.621
S1	C4	H9	112.075	S1	C4	H10	112.075
C2	S1	C4	103.557	C2	C3	H6	109.686
C2	C3	H17	111.158	C2	C3	H18	111.158
C2	C7	H12	111.037	C2	C7	H13	109.879
C2	C7	H15	111.666	C2	C8	H11	111.037
C2	C8	H14	109.879	C2	C8	H16	111.666
C3	C2	C7	110.292	C3	C2	C8	110.292
H5	C4	H9	108.295	H5	C4	H10	108.295
H6	C3	H17	108.200	H6	C3	H18	108.200
C7	C2	C8	110.821	H9	C4	H10	110.240
H11	C8	H14	108.421	H11	C8	H16	108.375
H12	C7	H13	108.421	H12	C7	H15	108.375
H13	C7	H15	107.333	H14	C8	H16	107.333
H17	C3	H18	108.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.204
2	C	-2.100
3	C	1.139
4	C	0.227
5	H	-0.176
6	H	-0.092
7	C	1.055
8	C	1.055
9	H	-0.097
10	H	-0.097
11	H	-0.123
12	H	-0.123
13	H	-0.090
14	H	-0.090
15	H	-0.226
16	H	-0.226
17	H	-0.120
18	H	-0.120

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

	x	y	z	Total
	1.516	0.704	0.000	1.672
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.364	-2.714	0.000
y	-2.714	-45.044	0.000
z	0.000	0.000	-48.565

Traceless
	x	y	z
x	-1.559	-2.714	0.000
y	-2.714	3.421	0.000
z	0.000	0.000	-1.862

Polar
3z²-r²	-3.723
x²-y²	-3.320
xy	-2.714
xz	0.000
yz	0.000

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

	x	y	z
x	12.339	-0.464	0.000
y	-0.464	14.385	0.000
z	0.000	0.000	11.549

<r²> (average value of r²) Å²

<r²>	225.836
(<r²>)^1/2	15.028

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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