CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.069243
Energy at 298.15K	-596.081936
HF Energy	-596.069243
Nuclear repulsion energy	324.024611

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3020	8.35
2	A'	3104	3003	29.82
3	A'	3085	2985	37.65
4	A'	3079	2979	27.54
5	A'	3040	2941	26.43
6	A'	3027	2928	42.04
7	A'	3020	2922	26.32
8	A'	1517	1468	8.89
9	A'	1502	1453	10.07
10	A'	1490	1442	1.57
11	A'	1483	1435	7.40
12	A'	1430	1383	2.23
13	A'	1401	1356	8.01
14	A'	1348	1304	1.71
15	A'	1241	1200	1.03
16	A'	1195	1156	43.19
17	A'	1050	1016	2.27
18	A'	969	938	6.03
19	A'	939	908	0.75
20	A'	806	780	0.54
21	A'	710	687	0.35
22	A'	571	552	3.77
23	A'	417	404	0.01
24	A'	361	350	0.63
25	A'	315	305	0.03
26	A'	270	262	0.02
27	A'	212	205	0.40
28	A"	3115	3013	8.36
29	A"	3102	3001	25.71
30	A"	3097	2996	7.53
31	A"	3075	2975	3.46
32	A"	3016	2918	18.79
33	A"	1503	1454	4.38
34	A"	1488	1440	2.08
35	A"	1479	1431	2.17
36	A"	1467	1419	5.52
37	A"	1401	1355	9.79
38	A"	1236	1196	3.15
39	A"	1042	1008	0.06
40	A"	971	940	0.55
41	A"	967	935	1.41
42	A"	931	901	0.02
43	A"	401	388	0.26
44	A"	298	289	0.55
45	A"	265	256	0.03
46	A"	223	216	0.03
47	A"	171	165	0.65
48	A"	61	59	1.95

Unscaled Zero Point Vibrational Energy (zpe) 35004.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33867.2 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.12502	0.06986	0.06446

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.692	-1.054	0.000
C2	-0.029	0.680	0.000
C3	-1.285	1.561	0.000
C4	0.801	-2.091	0.000
H5	0.443	-3.119	0.000
H6	-0.993	2.612	0.000
C7	0.801	0.951	1.259
C8	0.801	0.951	-1.259
H9	1.406	-1.937	0.892
H10	1.406	-1.937	-0.892
H11	0.217	0.764	-2.160
H12	0.217	0.764	2.160
H13	1.126	1.995	1.271
H14	1.126	1.995	-1.271
H15	1.695	0.330	1.295
H16	1.695	0.330	-1.295
H17	-1.897	1.378	-0.884
H18	-1.897	1.378	0.884

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8557	2.6812	1.8172	2.3559	3.6788	2.7990	2.7990	2.4440	2.4440	2.9659	2.9659	3.7701	3.7701	3.0482	3.0482	2.8541	2.8541
C2	1.8557		1.5342	2.8922	3.8276	2.1599	1.5325	1.5325	3.1147	3.1147	2.1758	2.1758	2.1634	2.1634	2.1851	2.1851	2.1808	2.1808
C3	2.6812	1.5342		4.2055	4.9883	1.0915	2.5114	2.5114	4.5023	4.5023	2.7493	2.7493	2.7602	2.7602	3.4751	3.4751	1.0903	1.0903
C4	1.8172	2.8922	4.2055		1.0883	5.0340	3.2929	3.2929	1.0884	1.0884	3.6273	3.6273	4.2913	4.2913	2.8880	2.8880	4.4820	4.4820
H5	2.3559	3.8276	4.9883	1.0883		5.9084	4.2757	4.2757	1.7659	1.7659	4.4489	4.4489	5.3133	5.3133	3.8914	3.8914	5.1451	5.1451
H6	3.6788	2.1599	1.0915	5.0340	5.9084		2.7500	2.7500	5.2201	5.2201	3.0902	3.0902	2.5475	2.5475	3.7572	3.7572	1.7670	1.7670
C7	2.7990	1.5325	2.5114	3.2929	4.2757	2.7500		2.5187	2.9743	3.6520	3.4739	1.0894	1.0928	2.7563	1.0901	2.7773	3.4713	2.7565
C8	2.7990	1.5325	2.5114	3.2929	4.2757	2.7500	2.5187		3.6520	2.9743	1.0894	3.4739	2.7563	1.0928	2.7773	1.0901	2.7565	3.4713
H9	2.4440	3.1147	4.5023	1.0884	1.7659	5.2201	2.9743	3.6520		1.7831	4.2451	3.2120	3.9600	4.4961	2.3212	3.1634	5.0045	4.6791
H10	2.4440	3.1147	4.5023	1.0884	1.7659	5.2201	3.6520	2.9743	1.7831		3.2120	4.2451	4.4961	3.9600	3.1634	2.3212	4.6791	5.0045
H11	2.9659	2.1758	2.7493	3.6273	4.4489	3.0902	3.4739	1.0894	4.2451	3.2120		4.3203	3.7569	1.7695	3.7833	1.7666	2.5447	3.7565
H12	2.9659	2.1758	2.7493	3.6273	4.4489	3.0902	1.0894	3.4739	3.2120	4.2451	4.3203		1.7695	3.7569	1.7666	3.7833	3.7565	2.5447
H13	3.7701	2.1634	2.7602	4.2913	5.3133	2.5475	1.0928	2.7563	3.9600	4.4961	3.7569	1.7695		2.5423	1.7594	3.1116	3.7634	3.1096
H14	3.7701	2.1634	2.7602	4.2913	5.3133	2.5475	2.7563	1.0928	4.4961	3.9600	1.7695	3.7569	2.5423		3.1116	1.7594	3.1096	3.7634
H15	3.0482	2.1851	3.4751	2.8880	3.8914	3.7572	1.0901	2.7773	2.3212	3.1634	3.7833	1.7666	1.7594	3.1116		2.5907	4.3302	3.7645
H16	3.0482	2.1851	3.4751	2.8880	3.8914	3.7572	2.7773	1.0901	3.1634	2.3212	1.7666	3.7833	3.1116	1.7594	2.5907		3.7645	4.3302
H17	2.8541	2.1808	1.0903	4.4820	5.1451	1.7670	3.4713	2.7565	5.0045	4.6791	2.5447	3.7565	3.7634	3.1096	4.3302	3.7645		1.7675
H18	2.8541	2.1808	1.0903	4.4820	5.1451	1.7670	2.7565	3.4713	4.6791	5.0045	3.7565	2.5447	3.1096	3.7634	3.7645	4.3302	1.7675

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	104.145	S1	C2	C7	111.041
S1	C2	C8	111.041	S1	C4	H5	105.599
S1	C4	H9	112.073	S1	C4	H10	112.073
C2	S1	C4	103.892	C2	C3	H6	109.545
C2	C3	H17	111.271	C2	C3	H18	111.271
C2	C7	H12	111.040	C2	C7	H13	109.853
C2	C7	H15	111.748	C2	C8	H11	111.040
C2	C8	H14	109.853	C2	C8	H16	111.748
C3	C2	C7	109.959	C3	C2	C8	109.959
H5	C4	H9	108.441	H5	C4	H10	108.441
H6	C3	H17	108.174	H6	C3	H18	108.174
C7	C2	C8	110.523	H9	C4	H10	109.998
H11	C8	H14	108.362	H11	C8	H16	108.297
H12	C7	H13	108.362	H12	C7	H15	108.297
H13	C7	H15	107.408	H14	C8	H16	107.408
H17	C3	H18	108.302

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.407
2	C	1.937
3	C	-1.126
4	C	-0.681
5	H	0.149
6	H	0.146
7	C	-0.981
8	C	-0.981
9	H	0.210
10	H	0.210
11	H	0.199
12	H	0.199
13	H	0.145
14	H	0.145
15	H	0.238
16	H	0.238
17	H	0.182
18	H	0.182

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

	x	y	z	Total
	1.470	0.691	0.000	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.862	-2.611	0.000
y	-2.611	-45.626	0.000
z	0.000	0.000	-49.046

Traceless
	x	y	z
x	-1.526	-2.611	0.000
y	-2.611	3.329	0.000
z	0.000	0.000	-1.802

Polar
3z²-r²	-3.605
x²-y²	-3.237
xy	-2.611
xz	0.000
yz	0.000

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

	x	y	z
x	12.500	-0.471	0.000
y	-0.471	14.601	0.000
z	0.000	0.000	11.721

<r²> (average value of r²) Å²

<r²>	227.763
(<r²>)^1/2	15.092

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

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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