CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-595.837254
Energy at 298.15K	-595.850000
Nuclear repulsion energy	324.327841

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3026	8.29
2	A	3148	3011	28.28
3	A	3132	2996	29.43
4	A	3122	2987	40.10
5	A	3067	2935	25.93
6	A	3057	2925	30.37
7	A	3051	2919	26.66
8	A	1543	1476	10.00
9	A	1527	1461	11.45
10	A	1513	1447	3.60
11	A	1506	1441	7.72
12	A	1450	1387	3.12
13	A	1422	1360	9.08
14	A	1388	1328	2.42
15	A	1262	1207	0.75
16	A	1209	1157	47.18
17	A	1061	1015	4.18
18	A	989	946	10.10
19	A	954	913	1.17
20	A	831	795	0.33
21	A	739	707	0.47
22	A	589	564	3.92
23	A	421	403	0.00
24	A	363	348	0.69
25	A	319	306	0.03
26	A	281	269	0.02
27	A	220	210	0.43
28	A	3154	3017	10.15
29	A	3146	3010	30.17
30	A	3143	3007	3.74
31	A	3118	2983	2.36
32	A	3047	2915	19.23
33	A	1530	1464	2.37
34	A	1512	1447	3.65
35	A	1503	1438	3.70
36	A	1492	1427	5.83
37	A	1421	1360	10.00
38	A	1257	1202	4.10
39	A	1052	1006	0.07
40	A	992	949	4.57
41	A	974	932	0.01
42	A	945	905	0.36
43	A	400	383	0.37
44	A	304	291	0.78
45	A	280	268	0.12
46	A	238	228	0.03
47	A	175	167	1.05
48	A	54	51	2.00

Unscaled Zero Point Vibrational Energy (zpe) 35530.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33991.9 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 B3PW91/6-31G*

A	B	C
0.12501	0.07023	0.06481

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.734	-1.024	0.000
C2	0.000	0.681	0.000
C3	-1.220	1.609	0.000
C4	0.714	-2.118	0.000
H5	0.318	-3.138	0.000
H6	-0.889	2.655	0.000
C7	0.837	0.916	1.259
C8	0.837	0.916	-1.259
H9	1.330	-1.991	0.895
H10	1.330	-1.991	-0.895
H11	0.242	0.752	-2.164
H12	0.242	0.752	2.164
H13	1.208	1.950	1.275
H14	1.208	1.950	-1.275
H15	1.710	0.256	1.299
H16	1.710	0.256	-1.299
H17	-1.841	1.449	-0.888
H18	-1.841	1.449	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		1.8558	2.6771	1.8149	2.3615	3.6817	2.7954	2.7954	2.4489	2.4489	2.9640	2.9640	3.7730	3.7730	3.0489	3.0489	2.8510	2.8510
C2	1.8558		1.5325	2.8887	3.8321	2.1646	1.5302	1.5302	3.1164	3.1164	2.1784	2.1784	2.1666	2.1666	2.1890	2.1890	2.1833	2.1833
C3	2.6771	1.5325		4.1988	4.9897	1.0970	2.5089	2.5089	4.5016	4.5016	2.7484	2.7484	2.7635	2.7635	3.4786	3.4786	1.0955	1.0955
C4	1.8149	2.8887	4.1988		1.0939	5.0347	3.2874	3.2874	1.0940	1.0940	3.6248	3.6248	4.2911	4.2911	2.8835	2.8835	4.4766	4.4766
H5	2.3615	3.8321	4.9897	1.0939		5.9170	4.2765	4.2765	1.7720	1.7720	4.4514	4.4514	5.3195	5.3195	3.8912	3.8912	5.1467	5.1467
H6	3.6817	2.1646	1.0970	5.0347	5.9170		2.7542	2.7542	5.2259	5.2259	3.0956	3.0956	2.5535	2.5535	3.7675	3.7675	1.7747	1.7747
C7	2.7954	1.5302	2.5089	3.2874	4.2765	2.7542		2.5189	2.9713	3.6522	3.4784	1.0947	1.0983	2.7619	1.0956	2.7824	3.4734	2.7551
C8	2.7954	1.5302	2.5089	3.2874	4.2765	2.7542	2.5189		3.6522	2.9713	1.0947	3.4784	2.7619	1.0983	2.7824	1.0956	2.7551	3.4734
H9	2.4489	3.1164	4.5016	1.0940	1.7720	5.2259	2.9713	3.6522		1.7902	4.2502	3.2119	3.9607	4.5002	2.3146	3.1633	5.0070	4.6787
H10	2.4489	3.1164	4.5016	1.0940	1.7720	5.2259	3.6522	2.9713	1.7902		3.2119	4.2502	4.5002	3.9607	3.1633	2.3146	4.6787	5.0070
H11	2.9640	2.1784	2.7484	3.6248	4.4514	3.0956	3.4784	1.0947	4.2502	3.2119		4.3276	3.7673	1.7774	3.7932	1.7747	2.5401	3.7601
H12	2.9640	2.1784	2.7484	3.6248	4.4514	3.0956	1.0947	3.4784	3.2119	4.2502	4.3276		1.7774	3.7673	1.7747	3.7932	3.7601	2.5401
H13	3.7730	2.1666	2.7635	4.2911	5.3195	2.5535	1.0983	2.7619	3.9607	4.5002	3.7673	1.7774		2.5496	1.7663	3.1211	3.7718	3.1142
H14	3.7730	2.1666	2.7635	4.2911	5.3195	2.5535	2.7619	1.0983	4.5002	3.9607	1.7774	3.7673	2.5496		3.1211	1.7663	3.1142	3.7718
H15	3.0489	2.1890	3.4786	2.8835	3.8912	3.7675	1.0956	2.7824	2.3146	3.1633	3.7932	1.7747	1.7663	3.1211		2.5970	4.3375	3.7684
H16	3.0489	2.1890	3.4786	2.8835	3.8912	3.7675	2.7824	1.0956	3.1633	2.3146	1.7747	3.7932	3.1211	1.7663	2.5970		3.7684	4.3375
H17	2.8510	2.1833	1.0955	4.4766	5.1467	1.7747	3.4734	2.7551	5.0070	4.6787	2.5401	3.7601	3.7718	3.1142	4.3375	3.7684		1.7761
H18	2.8510	2.1833	1.0955	4.4766	5.1467	1.7747	2.7551	3.4734	4.6787	5.0070	3.7601	2.5401	3.1142	3.7718	3.7684	4.3375	1.7761

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	103.980	S1	C2	C7	110.930
S1	C2	C8	110.930	S1	C4	H5	105.875
S1	C4	H9	112.294	S1	C4	H10	112.294
C2	S1	C4	103.801	C2	C3	H6	109.702
C2	C3	H17	111.274	C2	C3	H18	111.274
C2	C7	H12	111.095	C2	C7	H13	109.947
C2	C7	H15	111.887	C2	C8	H11	111.095
C2	C8	H14	109.947	C2	C8	H16	111.887
C3	C2	C7	110.006	C3	C2	C8	110.006
H5	C4	H9	108.168	H5	C4	H10	108.168
H6	C3	H17	108.082	H6	C3	H18	108.082
C7	C2	C8	110.790	H9	C4	H10	109.807
H11	C8	H14	108.287	H11	C8	H16	108.242
H12	C7	H13	108.287	H12	C7	H15	108.242
H13	C7	H15	107.236	H14	C8	H16	107.236
H17	C3	H18	108.315

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	S	0.098	-0.298
2	C	-0.112	0.460
3	C	-0.510	-0.488
4	C	-0.669	-0.300
5	H	0.208	0.176
6	H	0.170	0.137
7	C	-0.493	-0.477
8	C	-0.493	-0.477
9	H	0.198	0.106
10	H	0.198	0.106
11	H	0.183	0.125
12	H	0.183	0.125
13	H	0.167	0.123
14	H	0.167	0.123
15	H	0.168	0.140
16	H	0.168	0.140
17	H	0.184	0.141
18	H	0.184	0.141

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

	x	y	z	Total
	1.591	0.642	0.000	1.715
CHELPG
AIM
ESP	1.611	0.628	0.000	1.729

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.683	-2.661	0.000
y	-2.661	-43.860	0.000
z	0.000	0.000	-47.691

Traceless
	x	y	z
x	-1.908	-2.661	0.000
y	-2.661	3.827	0.000
z	0.000	0.000	-1.920

Polar
3z²-r²	-3.839
x²-y²	-3.823
xy	-2.661
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>	226.229
(<r²>)^1/2	15.041

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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