CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-596.059991
Energy at 298.15K	-596.072695
Nuclear repulsion energy	324.382047

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3014	8.82
2	A	3102	2999	30.65
3	A	3085	2983	35.56
4	A	3077	2976	29.48
5	A	3035	2935	26.29
6	A	3024	2924	40.44
7	A	3017	2917	27.43
8	A	1520	1470	9.56
9	A	1506	1456	10.59
10	A	1492	1443	1.84
11	A	1485	1436	7.60
12	A	1434	1386	2.30
13	A	1404	1358	7.67
14	A	1355	1311	1.58
15	A	1237	1196	0.99
16	A	1195	1155	41.72
17	A	1049	1014	2.49
18	A	970	938	6.19
19	A	939	908	0.80
20	A	807	780	0.47
21	A	715	691	0.30
22	A	576	557	3.39
23	A	423	409	0.01
24	A	362	350	0.54
25	A	318	308	0.02
26	A	270	261	0.01
27	A	217	210	0.39
28	A	3109	3007	7.49
29	A	3100	2998	30.17
30	A	3096	2994	4.13
31	A	3073	2972	3.63
32	A	3012	2913	19.14
33	A	1507	1457	4.31
34	A	1490	1441	2.62
35	A	1483	1434	2.26
36	A	1470	1421	5.56
37	A	1404	1358	9.76
38	A	1232	1192	3.08
39	A	1042	1008	0.05
40	A	973	940	0.93
41	A	969	937	1.00
42	A	930	899	0.02
43	A	403	389	0.24
44	A	304	294	0.50
45	A	269	261	0.05
46	A	227	219	0.05
47	A	174	168	0.76
48	A	48	46	1.82

Unscaled Zero Point Vibrational Energy (zpe) 35021.2 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 33865.5 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/6-311+G(3df,2p)

A	B	C
0.12513	0.07007	0.06468

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.688	-1.054	0.000
C2	-0.028	0.682	0.000
C3	-1.287	1.558	0.000
C4	0.799	-2.092	0.000
H5	0.440	-3.120	0.000
H6	-1.002	2.612	0.000
C7	0.799	0.953	1.260
C8	0.799	0.953	-1.260
H9	1.404	-1.941	0.892
H10	1.404	-1.941	-0.892
H11	0.214	0.770	-2.161
H12	0.214	0.770	2.161
H13	1.129	1.995	1.271
H14	1.129	1.995	-1.271
H15	1.692	0.329	1.301
H16	1.692	0.329	-1.301
H17	-1.898	1.373	-0.884
H18	-1.898	1.373	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		1.8577	2.6804	1.8140	2.3534	3.6801	2.7981	2.7981	2.4414	2.4414	2.9682	2.9682	3.7710	3.7710	3.0455	3.0455	2.8523	2.8523
C2	1.8577		1.5336	2.8954	3.8307	2.1617	1.5314	1.5314	3.1187	3.1187	2.1758	2.1758	2.1635	2.1635	2.1857	2.1857	2.1804	2.1804
C3	2.6804	1.5336		4.2048	4.9866	1.0920	2.5112	2.5112	4.5035	4.5035	2.7465	2.7465	2.7652	2.7652	3.4756	3.4756	1.0903	1.0903
C4	1.8140	2.8954	4.2048		1.0886	5.0377	3.2956	3.2956	1.0883	1.0883	3.6336	3.6336	4.2934	4.2934	2.8904	2.8904	4.4793	4.4793
H5	2.3534	3.8307	4.9866	1.0886		5.9106	4.2783	4.2783	1.7655	1.7655	4.4552	4.4552	5.3156	5.3156	3.8934	3.8934	5.1410	5.1410
H6	3.6801	2.1617	1.0920	5.0377	5.9106		2.7540	2.7540	5.2262	5.2262	3.0889	3.0889	2.5572	2.5572	3.7633	3.7633	1.7667	1.7667
C7	2.7981	1.5314	2.5112	3.2956	4.2783	2.7540		2.5195	2.9789	3.6561	3.4748	1.0896	1.0934	2.7570	1.0902	2.7824	3.4708	2.7557
C8	2.7981	1.5314	2.5112	3.2956	4.2783	2.7540	2.5195		3.6561	2.9789	1.0896	3.4748	2.7570	1.0934	2.7824	1.0902	2.7557	3.4708
H9	2.4414	3.1187	4.5035	1.0883	1.7655	5.2262	2.9789	3.6561		1.7834	4.2519	3.2207	3.9635	4.4993	2.3243	3.1688	5.0037	4.6782
H10	2.4414	3.1187	4.5035	1.0883	1.7655	5.2262	3.6561	2.9789	1.7834		3.2207	4.2519	4.4993	3.9635	3.1688	2.3243	4.6782	5.0037
H11	2.9682	2.1758	2.7465	3.6336	4.4552	3.0889	3.4748	1.0896	4.2519	3.2207		4.3210	3.7571	1.7691	3.7893	1.7661	2.5409	3.7540
H12	2.9682	2.1758	2.7465	3.6336	4.4552	3.0889	1.0896	3.4748	3.2207	4.2519	4.3210		1.7691	3.7571	1.7661	3.7893	3.7540	2.5409
H13	3.7710	2.1635	2.7652	4.2934	5.3156	2.5572	1.0934	2.7570	3.9635	4.4993	3.7571	1.7691		2.5425	1.7586	3.1155	3.7680	3.1152
H14	3.7710	2.1635	2.7652	4.2934	5.3156	2.5572	2.7570	1.0934	4.4993	3.9635	1.7691	3.7571	2.5425		3.1155	1.7586	3.1152	3.7680
H15	3.0455	2.1857	3.4756	2.8904	3.8934	3.7633	1.0902	2.7824	2.3243	3.1688	3.7893	1.7661	1.7586	3.1155		2.6011	4.3305	3.7624
H16	3.0455	2.1857	3.4756	2.8904	3.8934	3.7633	2.7824	1.0902	3.1688	2.3243	1.7661	3.7893	3.1155	1.7586	2.6011		3.7624	4.3305
H17	2.8523	2.1804	1.0903	4.4793	5.1410	1.7667	3.4708	2.7557	5.0037	4.6782	2.5409	3.7540	3.7680	3.1152	4.3305	3.7624		1.7673
H18	2.8523	2.1804	1.0903	4.4793	5.1410	1.7667	2.7557	3.4708	4.6782	5.0037	3.7540	2.5409	3.1152	3.7680	3.7624	4.3305	1.7673

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	104.031	S1	C2	C7	110.932
S1	C2	C8	110.932	S1	C4	H5	105.615
S1	C4	H9	112.096	S1	C4	H10	112.096
C2	S1	C4	104.097	C2	C3	H6	109.696
C2	C3	H17	111.273	C2	C3	H18	111.273
C2	C7	H12	111.111	C2	C7	H13	109.901
C2	C7	H15	111.869	C2	C8	H11	111.111
C2	C8	H14	109.901	C2	C8	H16	111.869
C3	C2	C7	110.032	C3	C2	C8	110.032
H5	C4	H9	108.387	H5	C4	H10	108.387
H6	C3	H17	108.104	H6	C3	H18	108.104
C7	C2	C8	110.693	H9	C4	H10	110.038
H11	C8	H14	108.278	H11	C8	H16	108.238
H12	C7	H13	108.278	H12	C7	H15	108.238
H13	C7	H15	107.299	H14	C8	H16	107.299
H17	C3	H18	108.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	S	-0.270
2	C	-0.164
3	C	-0.359
4	C	-0.439
5	H	0.159
6	H	0.157
7	C	-0.315
8	C	-0.315
9	H	0.169
10	H	0.169
11	H	0.150
12	H	0.150
13	H	0.154
14	H	0.154
15	H	0.139
16	H	0.139
17	H	0.161
18	H	0.161

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

	x	y	z	Total
	1.457	0.688	0.000	1.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.302	-0.467	0.000
y	-0.467	14.425	0.000
z	0.000	0.000	11.585

<r²> (average value of r²) Å²

<r²>	227.309
(<r²>)^1/2	15.077

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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