CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-44.256181
Energy at 298.15K	-44.269205
Nuclear repulsion energy	143.852799

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3011	16.78
2	A	3255	2970	54.99
3	A	3234	2951	97.59
4	A	3224	2942	32.68
5	A	3182	2904	37.45
6	A	3149	2873	70.08
7	A	3139	2864	34.51
8	A	1653	1508	10.94
9	A	1639	1495	11.46
10	A	1628	1485	1.88
11	A	1617	1475	7.48
12	A	1572	1434	2.49
13	A	1546	1410	12.08
14	A	1493	1362	4.47
15	A	1370	1250	0.87
16	A	1310	1195	70.71
17	A	1152	1052	4.27
18	A	1078	984	11.64
19	A	1027	937	0.79
20	A	866	791	4.04
21	A	742	677	3.21
22	A	589	537	12.98
23	A	440	401	0.18
24	A	384	350	1.37
25	A	329	301	0.20
26	A	280	256	0.03
27	A	215	196	0.50
28	A	3302	3013	25.60
29	A	3255	2970	63.47
30	A	3247	2963	0.56
31	A	3219	2937	3.65
32	A	3137	2862	30.14
33	A	1641	1497	4.43
34	A	1627	1485	1.54
35	A	1618	1476	3.46
36	A	1607	1466	9.65
37	A	1545	1410	12.41
38	A	1365	1246	5.02
39	A	1141	1041	0.01
40	A	1070	976	1.52
41	A	1065	972	1.06
42	A	1022	933	0.31
43	A	424	387	0.43
44	A	314	287	0.86
45	A	280	255	0.05
46	A	227	207	0.07
47	A	158	144	0.97
48	A	41	38	3.14

Unscaled Zero Point Vibrational Energy (zpe) 37356.4 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 34087.8 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 HF/CEP-121G

A	B	C
0.12271	0.06716	0.06193

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.141	-0.980	0.000
C2	0.000	0.566	0.000
C3	-0.981	1.758	0.000
C4	0.036	-2.432	0.000
H5	-0.590	-3.315	0.000
H6	-0.421	2.691	0.000
C7	0.874	0.588	1.270
C8	0.874	0.588	-1.270
H9	0.652	-2.433	0.888
H10	0.652	-2.433	-0.888
H11	0.261	0.551	-2.165
H12	0.261	0.551	2.165
H13	1.461	1.504	1.294
H14	1.461	1.504	-1.294
H15	1.567	-0.247	1.297
H16	1.567	-0.247	-1.297
H17	-1.617	1.742	-0.880
H18	-1.617	1.742	0.880

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9211	2.7417	1.8690	2.3995	3.7399	2.8506	2.8506	2.4729	2.4729	2.9989	2.9989	3.8223	3.8223	3.0908	3.0908	2.8999	2.8999
C2	1.9211		1.5434	2.9986	3.9258	2.1657	1.5418	1.5418	3.1957	3.1957	2.1803	2.1803	2.1650	2.1650	2.1912	2.1912	2.1841	2.1841
C3	2.7417	1.5434		4.3113	5.0876	1.0882	2.5344	2.5344	4.5848	4.5848	2.7720	2.7720	2.7755	2.7755	3.4926	3.4926	1.0852	1.0852
C4	1.8690	2.9986	4.3113		1.0818	5.1430	3.3815	3.3815	1.0812	1.0812	3.6929	3.6929	4.3816	4.3816	2.9672	2.9672	4.5749	4.5749
H5	2.3995	3.9258	5.0876	1.0818		6.0079	4.3571	4.3571	1.7629	1.7629	4.5119	4.5119	5.3946	5.3946	3.9684	3.9684	5.2350	5.2350
H6	3.7399	2.1657	1.0882	5.1430	6.0079		2.7773	2.7773	5.3100	5.3100	3.1189	3.1189	2.5739	2.5739	3.7773	3.7773	1.7611	1.7611
C7	2.8506	1.5418	2.5344	3.3815	4.3571	2.7773		2.5405	3.0531	3.7196	3.4893	1.0846	1.0889	2.7853	1.0857	2.7877	3.4867	2.7726
C8	2.8506	1.5418	2.5344	3.3815	4.3571	2.7773	2.5405		3.7196	3.0531	1.0846	3.4893	2.7853	1.0889	2.7877	1.0857	2.7726	3.4867
H9	2.4729	3.1957	4.5848	1.0812	1.7629	5.3100	3.0531	3.7196		1.7768	4.2874	3.2696	4.0401	4.5737	2.4053	3.2243	5.0704	4.7521
H10	2.4729	3.1957	4.5848	1.0812	1.7629	5.3100	3.7196	3.0531	1.7768		3.2696	4.2874	4.5737	4.0401	3.2243	2.4053	4.7521	5.0704
H11	2.9989	2.1803	2.7720	3.6929	4.5119	3.1189	3.4893	1.0846	4.2874	3.2696		4.3292	3.7824	1.7626	3.7855	1.7596	2.5680	3.7698
H12	2.9989	2.1803	2.7720	3.6929	4.5119	3.1189	1.0846	3.4893	3.2696	4.2874	4.3292		1.7626	3.7824	1.7596	3.7855	3.7698	2.5680
H13	3.8223	2.1650	2.7755	4.3816	5.3946	2.5739	1.0889	2.7853	4.0401	4.5737	3.7824	1.7626		2.5870	1.7543	3.1290	3.7752	3.1146
H14	3.8223	2.1650	2.7755	4.3816	5.3946	2.5739	2.7853	1.0889	4.5737	4.0401	1.7626	3.7824	2.5870		3.1290	1.7543	3.1146	3.7752
H15	3.0908	2.1912	3.4926	2.9672	3.9684	3.7773	1.0857	2.7877	2.4053	3.2243	3.7855	1.7596	1.7543	3.1290		2.5949	4.3400	3.7776
H16	3.0908	2.1912	3.4926	2.9672	3.9684	3.7773	2.7877	1.0857	3.2243	2.4053	1.7596	3.7855	3.1290	1.7543	2.5949		3.7776	4.3400
H17	2.8999	2.1841	1.0852	4.5749	5.2350	1.7611	3.4867	2.7726	5.0704	4.7521	2.5680	3.7698	3.7752	3.1146	4.3400	3.7776		1.7594
H18	2.8999	2.1841	1.0852	4.5749	5.2350	1.7611	2.7726	3.4867	4.7521	5.0704	3.7698	2.5680	3.1146	3.7752	3.7776	4.3400	1.7594

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	104.095	S1	C2	C7	110.333
S1	C2	C8	110.333	S1	C4	H5	105.698
S1	C4	H9	111.074	S1	C4	H10	111.074
C2	S1	C4	104.582	C2	C3	H6	109.543
C2	C3	H17	111.188	C2	C3	H18	111.188
C2	C7	H12	111.031	C2	C7	H13	109.566
C2	C7	H15	111.844	C2	C8	H11	111.031
C2	C8	H14	109.566	C2	C8	H16	111.844
C3	C2	C7	110.465	C3	C2	C8	110.465
H5	C4	H9	109.174	H5	C4	H10	109.174
H6	C3	H17	108.254	H6	C3	H18	108.254
C7	C2	C8	110.953	H9	C4	H10	110.505
H11	C8	H14	108.377	H11	C8	H16	108.340
H12	C7	H13	108.377	H12	C7	H15	108.340
H13	C7	H15	107.558	H14	C8	H16	107.558
H17	C3	H18	108.319

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	S	0.191
2	C	-0.089
3	C	-0.487
4	C	-0.669
5	H	0.184
6	H	0.145
7	C	-0.443
8	C	-0.443
9	H	0.177
10	H	0.177
11	H	0.169
12	H	0.169
13	H	0.143
14	H	0.143
15	H	0.149
16	H	0.149
17	H	0.168
18	H	0.168

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

	x	y	z	Total
	2.187	0.396	0.000	2.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.897	-2.320	0.000
y	-2.320	-43.253	0.000
z	0.000	0.000	-48.197

Traceless
	x	y	z
x	-5.172	-2.320	0.000
y	-2.320	6.294	0.000
z	0.000	0.000	-1.122

Polar
3z²-r²	-2.244
x²-y²	-7.644
xy	-2.320
xz	0.000
yz	0.000

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

	x	y	z
x	10.488	0.371	0.000
y	0.371	13.224	0.000
z	0.000	0.000	9.237

<r²> (average value of r²) Å²

<r²>	182.659
(<r²>)^1/2	13.515

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

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