CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-592.763937
Energy at 298.15K	-592.776337
Nuclear repulsion energy	316.176608

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3077	6.36
2	A	3054	3037	26.94
3	A	3033	3017	28.98
4	A	3025	3008	30.55
5	A	3003	2987	16.77
6	A	2973	2957	31.95
7	A	2964	2948	26.14
8	A	1545	1537	9.76
9	A	1529	1521	9.86
10	A	1517	1509	1.98
11	A	1504	1495	11.02
12	A	1436	1429	2.39
13	A	1412	1405	12.05
14	A	1339	1332	2.79
15	A	1226	1219	4.56
16	A	1186	1179	64.40
17	A	1047	1041	2.08
18	A	962	957	11.40
19	A	921	916	1.00
20	A	771	767	1.51
21	A	616	612	2.01
22	A	526	523	6.32
23	A	403	401	0.00
24	A	343	342	1.64
25	A	303	301	0.08
26	A	276	275	0.01
27	A	201	200	0.41
28	A	3090	3073	15.32
29	A	3053	3036	29.62
30	A	3048	3031	1.54
31	A	3020	3004	3.68
32	A	2960	2943	13.09
33	A	1533	1524	3.40
34	A	1517	1509	1.49
35	A	1508	1499	3.58
36	A	1497	1488	7.12
37	A	1412	1404	10.44
38	A	1225	1218	9.35
39	A	1043	1037	0.01
40	A	986	981	0.10
41	A	939	934	5.55
42	A	916	911	0.20
43	A	389	387	0.21
44	A	289	288	0.95
45	A	272	271	0.10
46	A	238	237	0.00
47	A	128	127	1.65
48	A	38	38	1.44

Unscaled Zero Point Vibrational Energy (zpe) 34654.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34463.9 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 BLYP/3-21G

A	B	C
0.11961	0.06632	0.06090

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.767	-1.066	0.000
C2	0.000	0.735	0.000
C3	-1.243	1.663	0.000
C4	0.795	-2.186	0.000
H5	0.404	-3.213	0.000
H6	-0.910	2.715	0.000
C7	0.841	0.943	1.282
C8	0.841	0.943	-1.282
H9	1.391	-2.012	0.906
H10	1.391	-2.012	-0.906
H11	0.224	0.781	-2.179
H12	0.224	0.781	2.179
H13	1.234	1.977	1.301
H14	1.234	1.977	-1.301
H15	1.701	0.254	1.314
H16	1.701	0.254	-1.314
H17	-1.859	1.488	-0.897
H18	-1.859	1.488	0.897

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9578	2.7702	1.9227	2.4453	3.7844	2.8756	2.8756	2.5244	2.5244	3.0232	3.0232	3.8675	3.8675	3.0918	3.0918	2.9188	2.9188
C2	1.9578		1.5514	3.0276	3.9682	2.1795	1.5472	1.5472	3.2096	3.2096	2.1905	2.1905	2.1811	2.1811	2.2021	2.2021	2.1974	2.1974
C3	2.7702	1.5514		4.3556	5.1462	1.1044	2.5506	2.5506	4.6113	4.6113	2.7705	2.7705	2.8154	2.8154	3.5181	3.5181	1.1018	1.1018
C4	1.9227	3.0276	4.3556		1.0983	5.1899	3.3823	3.3823	1.0978	1.0978	3.7252	3.7252	4.3838	4.3838	2.9154	2.9154	4.6208	4.6208
H5	2.4453	3.9682	5.1462	1.0983		6.0720	4.3710	4.3710	1.7984	1.7984	4.5526	4.5526	5.4142	5.4142	3.9272	3.9272	5.2936	5.2936
H6	3.7844	2.1795	1.1044	5.1899	6.0720		2.8016	2.8016	5.3351	5.3351	3.1262	3.1262	2.6136	2.6136	3.8208	3.8208	1.7926	1.7926
C7	2.8756	1.5472	2.5506	3.3823	4.3710	2.8016		2.5635	3.0297	3.7179	3.5188	1.1010	1.1058	2.8095	1.1022	2.8196	3.5122	2.7819
C8	2.8756	1.5472	2.5506	3.3823	4.3710	2.8016	2.5635		3.7179	3.0297	1.1010	3.5188	2.8095	1.1058	2.8196	1.1022	2.7819	3.5122
H9	2.5244	3.2096	4.6113	1.0978	1.7984	5.3351	3.0297	3.7179		1.8117	4.3217	3.2838	4.0120	4.5618	2.3234	3.1872	5.1052	4.7764
H10	2.5244	3.2096	4.6113	1.0978	1.7984	5.3351	3.7179	3.0297	1.8117		3.2838	4.3217	4.5618	4.0120	3.1872	2.3234	4.7764	5.1052
H11	3.0232	2.1905	2.7705	3.7252	4.5526	3.1262	3.5188	1.1010	4.3217	3.2838		4.3571	3.8156	1.7948	3.8283	1.7908	2.5461	3.7809
H12	3.0232	2.1905	2.7705	3.7252	4.5526	3.1262	1.1010	3.5188	3.2838	4.3217	4.3571		1.7948	3.8156	1.7908	3.8283	3.7809	2.5461
H13	3.8675	2.1811	2.8154	4.3838	5.4142	2.6136	1.1058	2.8095	4.0120	4.5618	3.8156	1.7948		2.6021	1.7854	3.1662	3.8256	3.1575
H14	3.8675	2.1811	2.8154	4.3838	5.4142	2.6136	2.8095	1.1058	4.5618	4.0120	1.7948	3.8156	2.6021		3.1662	1.7854	3.1575	3.8256
H15	3.0918	2.2021	3.5181	2.9154	3.9272	3.8208	1.1022	2.8196	2.3234	3.1872	3.8283	1.7908	1.7854	3.1662		2.6275	4.3683	3.7909
H16	3.0918	2.2021	3.5181	2.9154	3.9272	3.8208	2.8196	1.1022	3.1872	2.3234	1.7908	3.8283	3.1662	1.7854	2.6275		3.7909	4.3683
H17	2.9188	2.1974	1.1018	4.6208	5.2936	1.7926	3.5122	2.7819	5.1052	4.7764	2.5461	3.7809	3.8256	3.1575	4.3683	3.7909		1.7931
H18	2.9188	2.1974	1.1018	4.6208	5.2936	1.7926	2.7819	3.5122	4.7764	5.1052	3.7809	2.5461	3.1575	3.8256	3.7909	4.3683	1.7931

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	103.656	S1	C2	C7	109.697
S1	C2	C8	109.697	S1	C4	H5	104.767
S1	C4	H9	110.388	S1	C4	H10	110.388
C2	S1	C4	102.553	C2	C3	H6	109.143
C2	C3	H17	110.685	C2	C3	H18	110.685
C2	C7	H12	110.477	C2	C7	H13	109.469
C2	C7	H15	111.327	C2	C8	H11	110.477
C2	C8	H14	109.469	C2	C8	H16	111.327
C3	C2	C7	110.803	C3	C2	C8	110.803
H5	C4	H9	109.951	H5	C4	H10	109.951
H6	C3	H17	108.684	H6	C3	H18	108.684
C7	C2	C8	111.869	H9	C4	H10	111.208
H11	C8	H14	108.833	H11	C8	H16	108.746
H12	C7	H13	108.833	H12	C7	H15	108.746
H13	C7	H15	107.919	H14	C8	H16	107.919
H17	C3	H18	108.912

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.198
2	C	-0.293
3	C	-0.485
4	C	-0.751
5	H	0.218
6	H	0.180
7	C	-0.482
8	C	-0.482
9	H	0.209
10	H	0.209
11	H	0.192
12	H	0.192
13	H	0.177
14	H	0.177
15	H	0.180
16	H	0.180
17	H	0.192
18	H	0.192

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

	x	y	z	Total
	1.720	0.882	0.000	1.933
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.331	-2.905	0.000
y	-2.905	-44.760	0.000
z	0.000	0.000	-48.182

Traceless
	x	y	z
x	-1.860	-2.905	0.000
y	-2.905	3.497	0.000
z	0.000	0.000	-1.637

Polar
3z²-r²	-3.273
x²-y²	-3.571
xy	-2.905
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	237.153
(<r²>)^1/2	15.400

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

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