CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-595.979229
Energy at 298.15K	-595.991963
Nuclear repulsion energy	322.799897

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3029	8.98
2	A	3123	3011	33.38
3	A	3106	2995	36.90
4	A	3098	2987	37.95
5	A	3051	2942	28.70
6	A	3039	2930	43.13
7	A	3032	2923	31.48
8	A	1525	1470	11.63
9	A	1509	1455	12.12
10	A	1496	1442	2.32
11	A	1488	1434	8.30
12	A	1436	1385	2.90
13	A	1407	1357	8.50
14	A	1368	1319	2.83
15	A	1244	1200	1.02
16	A	1196	1154	45.59
17	A	1052	1014	3.25
18	A	978	943	8.09
19	A	942	908	0.72
20	A	812	783	0.79
21	A	715	689	0.36
22	A	576	555	4.73
23	A	423	407	0.06
24	A	365	352	0.54
25	A	319	308	0.06
26	A	280	270	0.01
27	A	220	212	0.39
28	A	3134	3022	10.20
29	A	3122	3010	33.79
30	A	3118	3007	2.82
31	A	3094	2983	3.10
32	A	3028	2919	24.25
33	A	1511	1457	4.06
34	A	1494	1441	3.19
35	A	1485	1431	2.81
36	A	1473	1420	7.41
37	A	1407	1356	10.60
38	A	1239	1195	3.35
39	A	1043	1006	0.04
40	A	979	944	2.37
41	A	970	936	0.06
42	A	934	900	0.03
43	A	404	390	0.34
44	A	304	293	0.62
45	A	277	267	0.05
46	A	233	225	0.04
47	A	174	168	0.93
48	A	54	52	1.98

Unscaled Zero Point Vibrational Energy (zpe) 35207.0 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33946.6 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/6-31+G**

A	B	C
0.12409	0.06936	0.06399

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.739	-1.031	0.000
C2	0.000	0.688	0.000
C3	-1.222	1.623	0.000
C4	0.717	-2.134	0.000
H5	0.317	-3.151	0.000
H6	-0.887	2.667	0.000
C7	0.841	0.922	1.264
C8	0.841	0.922	-1.264
H9	1.331	-2.006	0.895
H10	1.331	-2.006	-0.895
H11	0.247	0.762	-2.168
H12	0.247	0.762	2.168
H13	1.217	1.953	1.276
H14	1.217	1.953	-1.276
H15	1.711	0.259	1.304
H16	1.711	0.259	-1.304
H17	-1.843	1.465	-0.888
H18	-1.843	1.465	0.888

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8719	2.6977	1.8271	2.3687	3.7011	2.8125	2.8125	2.4571	2.4571	2.9814	2.9814	3.7897	3.7897	3.0610	3.0610	2.8706	2.8706
C2	1.8719		1.5380	2.9126	3.8529	2.1680	1.5362	1.5362	3.1358	3.1358	2.1835	2.1835	2.1700	2.1700	2.1941	2.1941	2.1881	2.1881
C3	2.6977	1.5380		4.2281	5.0161	1.0964	2.5189	2.5189	4.5262	4.5262	2.7565	2.7565	2.7718	2.7718	3.4877	3.4877	1.0947	1.0947
C4	1.8271	2.9126	4.2281		1.0929	5.0621	3.3096	3.3096	1.0929	1.0929	3.6485	3.6485	4.3113	4.3113	2.9009	2.9009	4.5058	4.5058
H5	2.3687	3.8529	5.0161	1.0929		5.9415	4.2969	4.2969	1.7724	1.7724	4.4744	4.4744	5.3381	5.3381	3.9081	3.9081	5.1739	5.1739
H6	3.7011	2.1680	1.0964	5.0621	5.9415		2.7620	2.7620	5.2493	5.2493	3.1007	3.1007	2.5616	2.5616	3.7748	3.7748	1.7735	1.7735
C7	2.8125	1.5362	2.5189	3.3096	4.2969	2.7620		2.5280	2.9913	3.6707	3.4871	1.0940	1.0977	2.7674	1.0947	2.7913	3.4827	2.7643
C8	2.8125	1.5362	2.5189	3.3096	4.2969	2.7620	2.5280		3.6707	2.9913	1.0940	3.4871	2.7674	1.0977	2.7913	1.0947	2.7643	3.4827
H9	2.4571	3.1358	4.5262	1.0929	1.7724	5.2493	2.9913	3.6707		1.7905	4.2688	3.2339	3.9792	4.5172	2.3325	3.1796	5.0303	4.7038
H10	2.4571	3.1358	4.5262	1.0929	1.7724	5.2493	3.6707	2.9913	1.7905		3.2339	4.2688	4.5172	3.9792	3.1796	2.3325	4.7038	5.0303
H11	2.9814	2.1835	2.7565	3.6485	4.4744	3.1007	3.4871	1.0940	4.2688	3.2339		4.3366	3.7717	1.7765	3.8020	1.7737	2.5496	3.7681
H12	2.9814	2.1835	2.7565	3.6485	4.4744	3.1007	1.0940	3.4871	3.2339	4.2688	4.3366		1.7765	3.7717	1.7737	3.8020	3.7681	2.5496
H13	3.7897	2.1700	2.7718	4.3113	5.3381	2.5616	1.0977	2.7674	3.9792	4.5172	3.7717	1.7765		2.5528	1.7655	3.1264	3.7789	3.1223
H14	3.7897	2.1700	2.7718	4.3113	5.3381	2.5616	2.7674	1.0977	4.5172	3.9792	1.7765	3.7717	2.5528		3.1264	1.7655	3.1223	3.7789
H15	3.0610	2.1941	3.4877	2.9009	3.9081	3.7748	1.0947	2.7913	2.3325	3.1796	3.8020	1.7737	1.7655	3.1264		2.6079	4.3465	3.7765
H16	3.0610	2.1941	3.4877	2.9009	3.9081	3.7748	2.7913	1.0947	3.1796	2.3325	1.7737	3.8020	3.1264	1.7655	2.6079		3.7765	4.3465
H17	2.8706	2.1881	1.0947	4.5058	5.1739	1.7735	3.4827	2.7643	5.0303	4.7038	2.5496	3.7681	3.7789	3.1223	4.3465	3.7765		1.7752
H18	2.8706	2.1881	1.0947	4.5058	5.1739	1.7735	2.7643	3.4827	4.7038	5.0303	3.7681	2.5496	3.1223	3.7789	3.7765	4.3465	1.7752

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	104.155	S1	C2	C7	110.843
S1	C2	C8	110.843	S1	C4	H5	105.656
S1	C4	H9	112.129	S1	C4	H10	112.129
C2	S1	C4	103.878	C2	C3	H6	109.623
C2	C3	H17	111.309	C2	C3	H18	111.309
C2	C7	H12	111.112	C2	C7	H13	109.831
C2	C7	H15	111.919	C2	C8	H11	111.112
C2	C8	H14	109.831	C2	C8	H16	111.919
C3	C2	C7	110.039	C3	C2	C8	110.039
H5	C4	H9	108.356	H5	C4	H10	108.356
H6	C3	H17	108.072	H6	C3	H18	108.072
C7	C2	C8	110.737	H9	C4	H10	109.991
H11	C8	H14	108.297	H11	C8	H16	108.263
H12	C7	H13	108.297	H12	C7	H15	108.263
H13	C7	H15	107.274	H14	C8	H16	107.274
H17	C3	H18	108.343

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	S	0.096	-0.331
2	C	0.156	0.463
3	C	-0.525	-0.391
4	C	-0.570	-0.214
5	H	0.178	0.152
6	H	0.153	0.103
7	C	-0.534	-0.355
8	C	-0.534	-0.355
9	H	0.172	0.081
10	H	0.172	0.081
11	H	0.163	0.088
12	H	0.163	0.088
13	H	0.148	0.081
14	H	0.148	0.081
15	H	0.145	0.104
16	H	0.145	0.104
17	H	0.163	0.110
18	H	0.163	0.110

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

	x	y	z	Total
	1.593	0.635	0.000	1.715
CHELPG
AIM
ESP	1.606	0.615	0.000	1.720

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.250	-2.657	0.000
y	-2.657	-45.380	0.000
z	0.000	0.000	-49.213

Traceless
	x	y	z
x	-1.953	-2.657	0.000
y	-2.657	3.852	0.000
z	0.000	0.000	-1.899

Polar
3z²-r²	-3.798
x²-y²	-3.870
xy	-2.657
xz	0.000
yz	0.000

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

	x	y	z
x	11.573	-0.265	0.000
y	-0.265	13.798	0.000
z	0.000	0.000	10.987

<r²> (average value of r²) Å²

<r²>	229.304
(<r²>)^1/2	15.143

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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

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