CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.069264
Energy at 298.15K	-596.081953
HF Energy	-596.069264
Nuclear repulsion energy	324.020974

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3020	8.23
2	A'	3104	3003	30.78
3	A'	3087	2987	34.98
4	A'	3080	2980	29.07
5	A'	3040	2941	26.43
6	A'	3028	2929	41.16
7	A'	3020	2922	27.79
8	A'	1518	1469	8.76
9	A'	1504	1455	9.78
10	A'	1490	1441	1.57
11	A'	1482	1434	7.73
12	A'	1433	1386	2.38
13	A'	1404	1358	7.88
14	A'	1352	1308	1.78
15	A'	1240	1199	1.02
16	A'	1195	1156	43.13
17	A'	1050	1016	2.38
18	A'	970	939	6.02
19	A'	940	909	0.75
20	A'	807	781	0.56
21	A'	710	687	0.34
22	A'	572	554	3.78
23	A'	422	408	0.01
24	A'	361	350	0.62
25	A'	317	307	0.03
26	A'	269	260	0.01
27	A'	217	210	0.40
28	A"	3114	3013	8.19
29	A"	3103	3002	28.99
30	A"	3099	2998	4.27
31	A"	3076	2976	3.84
32	A"	3016	2918	18.60
33	A"	1505	1456	4.01
34	A"	1488	1440	2.26
35	A"	1480	1432	2.37
36	A"	1468	1420	5.27
37	A"	1404	1358	9.95
38	A"	1235	1195	3.14
39	A"	1044	1010	0.05
40	A"	974	942	0.53
41	A"	969	937	1.44
42	A"	931	901	0.02
43	A"	402	389	0.25
44	A"	302	293	0.51
45	A"	268	260	0.05
46	A"	225	218	0.05
47	A"	170	164	0.78
48	A"	44	43	1.81

Unscaled Zero Point Vibrational Energy (zpe) 35023.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33885.3 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 B3LYP/aug-cc-pVTZ

A	B	C
0.12501	0.06986	0.06446

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.693	-1.056	0.000
C2	-0.027	0.687	0.000
C3	-1.283	1.563	0.000
C4	0.800	-2.096	0.000
H5	0.442	-3.124	0.000
H6	-0.995	2.617	0.000
C7	0.800	0.952	1.259
C8	0.800	0.952	-1.259
H9	1.404	-1.941	0.892
H10	1.404	-1.941	-0.892
H11	0.214	0.767	-2.159
H12	0.214	0.767	2.159
H13	1.131	1.994	1.273
H14	1.131	1.994	-1.273
H15	1.693	0.328	1.298
H16	1.693	0.328	-1.298
H17	-1.894	1.378	-0.884
H18	-1.894	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		1.8657	2.6847	1.8203	2.3592	3.6851	2.8015	2.8015	2.4451	2.4451	2.9677	2.9677	3.7751	3.7751	3.0485	3.0485	2.8542	2.8542
C2	1.8657		1.5318	2.9033	3.8394	2.1596	1.5297	1.5297	3.1222	3.1222	2.1739	2.1739	2.1612	2.1612	2.1842	2.1842	2.1783	2.1783
C3	2.6847	1.5318		4.2110	4.9945	1.0920	2.5096	2.5096	4.5051	4.5051	2.7455	2.7455	2.7626	2.7626	3.4737	3.4737	1.0903	1.0903
C4	1.8203	2.9033	4.2110		1.0884	5.0437	3.2984	3.2984	1.0882	1.0882	3.6334	3.6334	4.2969	4.2969	2.8911	2.8911	4.4845	4.4845
H5	2.3592	3.8394	4.9945	1.0884		5.9180	4.2813	4.2813	1.7667	1.7667	4.4554	4.4554	5.3191	5.3191	3.8943	3.8943	5.1483	5.1483
H6	3.6851	2.1596	1.0920	5.0437	5.9180		2.7534	2.7534	5.2276	5.2276	3.0900	3.0900	2.5553	2.5553	3.7619	3.7619	1.7670	1.7670
C7	2.8015	1.5297	2.5096	3.2984	4.2813	2.7534		2.5186	2.9784	3.6556	3.4731	1.0895	1.0933	2.7585	1.0901	2.7796	3.4687	2.7531
C8	2.8015	1.5297	2.5096	3.2984	4.2813	2.7534	2.5186		3.6556	2.9784	1.0895	3.4731	2.7585	1.0933	2.7796	1.0901	2.7531	3.4687
H9	2.4451	3.1222	4.5051	1.0882	1.7667	5.2276	2.9784	3.6556		1.7838	4.2492	3.2177	3.9632	4.5000	2.3230	3.1665	5.0047	4.6790
H10	2.4451	3.1222	4.5051	1.0882	1.7667	5.2276	3.6556	2.9784	1.7838		3.2177	4.2492	4.5000	3.9632	3.1665	2.3230	4.6790	5.0047
H11	2.9677	2.1739	2.7455	3.6334	4.4554	3.0900	3.4731	1.0895	4.2492	3.2177		4.3180	3.7586	1.7695	3.7854	1.7664	2.5385	3.7519
H12	2.9677	2.1739	2.7455	3.6334	4.4554	3.0900	1.0895	3.4731	3.2177	4.2492	4.3180		1.7695	3.7586	1.7664	3.7854	3.7519	2.5385
H13	3.7751	2.1612	2.7626	4.2969	5.3191	2.5553	1.0933	2.7585	3.9632	4.5000	3.7586	1.7695		2.5465	1.7589	3.1152	3.7656	3.1110
H14	3.7751	2.1612	2.7626	4.2969	5.3191	2.5553	2.7585	1.0933	4.5000	3.9632	1.7695	3.7586	2.5465		3.1152	1.7589	3.1110	3.7656
H15	3.0485	2.1842	3.4737	2.8911	3.8943	3.7619	1.0901	2.7796	2.3230	3.1665	3.7854	1.7664	1.7589	3.1152		2.5959	4.3275	3.7601
H16	3.0485	2.1842	3.4737	2.8911	3.8943	3.7619	2.7796	1.0901	3.1665	2.3230	1.7664	3.7854	3.1152	1.7589	2.5959		3.7601	4.3275
H17	2.8542	2.1783	1.0903	4.4845	5.1483	1.7670	3.4687	2.7531	5.0047	4.6790	2.5385	3.7519	3.7656	3.1110	4.3275	3.7601		1.7677
H18	2.8542	2.1783	1.0903	4.4845	5.1483	1.7670	2.7531	3.4687	4.6790	5.0047	3.7519	2.5385	3.1110	3.7656	3.7601	4.3275	1.7677

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	103.977	S1	C2	C7	110.809
S1	C2	C8	110.809	S1	C4	H5	105.630
S1	C4	H9	111.947	S1	C4	H10	111.947
C2	S1	C4	103.930	C2	C3	H6	109.654
C2	C3	H17	111.240	C2	C3	H18	111.240
C2	C7	H12	111.078	C2	C7	H13	109.838
C2	C7	H15	111.867	C2	C8	H11	111.078
C2	C8	H14	109.838	C2	C8	H16	111.867
C3	C2	C7	110.116	C3	C2	C8	110.116
H5	C4	H9	108.513	H5	C4	H10	108.513
H6	C3	H17	108.136	H6	C3	H18	108.136
C7	C2	C8	110.817	H9	C4	H10	110.087
H11	C8	H14	108.315	H11	C8	H16	108.274
H12	C7	H13	108.315	H12	C7	H15	108.274
H13	C7	H15	107.328	H14	C8	H16	107.328
H17	C3	H18	108.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVTZ

States and conformations

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