CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-595.905756
Energy at 298.15K	-595.918245
Nuclear repulsion energy	320.927191

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3037	9.98
2	A	3030	3021	32.80
3	A	3012	3003	33.68
4	A	3005	2996	33.53
5	A	2967	2959	27.80
6	A	2958	2949	43.16
7	A	2949	2940	35.68
8	A	1485	1480	7.29
9	A	1468	1464	8.38
10	A	1457	1452	1.45
11	A	1447	1443	7.99
12	A	1396	1391	1.78
13	A	1367	1363	6.47
14	A	1314	1310	2.88
15	A	1198	1195	1.84
16	A	1154	1150	43.81
17	A	1020	1017	2.01
18	A	942	940	5.91
19	A	906	904	0.65
20	A	768	765	0.72
21	A	669	667	0.32
22	A	539	537	3.96
23	A	410	409	0.02
24	A	349	348	0.79
25	A	306	305	0.03
26	A	267	266	0.01
27	A	209	209	0.32
28	A	3036	3027	10.80
29	A	3029	3020	38.11
30	A	3025	3016	2.69
31	A	3000	2991	5.42
32	A	2944	2935	19.21
33	A	1470	1466	3.35
34	A	1455	1451	1.85
35	A	1446	1442	1.89
36	A	1433	1429	4.84
37	A	1367	1363	7.48
38	A	1193	1190	4.63
39	A	1012	1009	0.02
40	A	949	946	0.46
41	A	942	940	1.91
42	A	897	895	0.01
43	A	392	391	0.30
44	A	291	290	0.59
45	A	262	261	0.12
46	A	220	219	0.02
47	A	164	164	0.86
48	A	58	58	1.51

Unscaled Zero Point Vibrational Energy (zpe) 34112.3 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 34010.0 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/cc-pVTZ

A	B	C
0.12285	0.06837	0.06307

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.737	-1.043	0.000
C2	0.000	0.701	0.000
C3	-1.238	1.623	0.000
C4	0.733	-2.151	0.000
H5	0.329	-3.169	0.000
H6	-0.918	2.673	0.000
C7	0.841	0.937	1.270
C8	0.841	0.937	-1.270
H9	1.346	-2.019	0.898
H10	1.346	-2.019	-0.898
H11	0.244	0.776	-2.174
H12	0.244	0.776	2.174
H13	1.217	1.970	1.285
H14	1.217	1.970	-1.285
H15	1.713	0.273	1.312
H16	1.713	0.273	-1.312
H17	-1.858	1.456	-0.889
H18	-1.858	1.456	0.889

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8938	2.7127	1.8409	2.3774	3.7209	2.8325	2.8325	2.4685	2.4685	2.9996	2.9996	3.8144	3.8144	3.0749	3.0749	2.8802	2.8802
C2	1.8938		1.5436	2.9453	3.8837	2.1750	1.5414	1.5414	3.1646	3.1646	2.1893	2.1893	2.1776	2.1776	2.1997	2.1997	2.1940	2.1940
C3	2.7127	1.5436		4.2580	5.0410	1.0984	2.5312	2.5312	4.5544	4.5544	2.7644	2.7644	2.7926	2.7926	3.5003	3.5003	1.0964	1.0964
C4	1.8409	2.9453	4.2580		1.0947	5.0992	3.3409	3.3409	1.0946	1.0946	3.6790	3.6790	4.3444	4.3444	2.9257	2.9257	4.5300	4.5300
H5	2.3774	3.8837	5.0410	1.0947		5.9732	4.3278	4.3278	1.7780	1.7780	4.5046	4.5046	5.3711	5.3711	3.9348	3.9348	5.1925	5.1925
H6	3.7209	2.1750	1.0984	5.0992	5.9732		2.7786	2.7786	5.2861	5.2861	3.1109	3.1109	2.5883	2.5883	3.7948	3.7948	1.7766	1.7766
C7	2.8325	1.5414	2.5312	3.3409	4.3278	2.7786		2.5403	3.0215	3.6999	3.4997	1.0956	1.1000	2.7816	1.0964	2.8053	3.4953	2.7751
C8	2.8325	1.5414	2.5312	3.3409	4.3278	2.7786	2.5403		3.6999	3.0215	1.0956	3.4997	2.7816	1.1000	2.8053	1.0964	2.7751	3.4953
H9	2.4685	3.1646	4.5544	1.0946	1.7780	5.2861	3.0215	3.6999		1.7952	4.2965	3.2639	4.0102	4.5491	2.3580	3.2050	5.0529	4.7266
H10	2.4685	3.1646	4.5544	1.0946	1.7780	5.2861	3.6999	3.0215	1.7952		3.2639	4.2965	4.5491	4.0102	3.2050	2.3580	4.7266	5.0529
H11	2.9996	2.1893	2.7644	3.6790	4.5046	3.1109	3.4997	1.0956	4.2965	3.2639		4.3489	3.7869	1.7794	3.8169	1.7758	2.5563	3.7769
H12	2.9996	2.1893	2.7644	3.6790	4.5046	3.1109	1.0956	3.4997	3.2639	4.2965	4.3489		1.7794	3.7869	1.7758	3.8169	3.7769	2.5563
H13	3.8144	2.1776	2.7926	4.3444	5.3711	2.5883	1.1000	2.7816	4.0102	4.5491	3.7869	1.7794		2.5696	1.7685	3.1420	3.8006	3.1428
H14	3.8144	2.1776	2.7926	4.3444	5.3711	2.5883	2.7816	1.1000	4.5491	4.0102	1.7794	3.7869	2.5696		3.1420	1.7685	3.1428	3.8006
H15	3.0749	2.1997	3.5003	2.9257	3.9348	3.7948	1.0964	2.8053	2.3580	3.2050	3.8169	1.7758	1.7685	3.1420		2.6248	4.3585	3.7857
H16	3.0749	2.1997	3.5003	2.9257	3.9348	3.7948	2.8053	1.0964	3.2050	2.3580	1.7758	3.8169	3.1420	1.7685	2.6248		3.7857	4.3585
H17	2.8802	2.1940	1.0964	4.5300	5.1925	1.7766	3.4953	2.7751	5.0529	4.7266	2.5563	3.7769	3.8006	3.1428	4.3585	3.7857		1.7775
H18	2.8802	2.1940	1.0964	4.5300	5.1925	1.7766	2.7751	3.4953	4.7266	5.0529	3.7769	2.5563	3.1428	3.8006	3.7857	4.3585	1.7775

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	103.752	S1	C2	C7	110.673
S1	C2	C8	110.673	S1	C4	H5	105.319
S1	C4	H9	111.951	S1	C4	H10	111.951
C2	S1	C4	104.109	C2	C3	H6	109.670
C2	C3	H17	111.288	C2	C3	H18	111.288
C2	C7	H12	111.116	C2	C7	H13	109.934
C2	C7	H15	111.899	C2	C8	H11	111.116
C2	C8	H14	109.934	C2	C8	H16	111.899
C3	C2	C7	110.270	C3	C2	C8	110.270
H5	C4	H9	108.616	H5	C4	H10	108.616
H6	C3	H17	108.083	H6	C3	H18	108.083
C7	C2	C8	110.985	H9	C4	H10	110.175
H11	C8	H14	108.272	H11	C8	H16	108.213
H12	C7	H13	108.272	H12	C7	H15	108.213
H13	C7	H15	107.260	H14	C8	H16	107.260
H17	C3	H18	108.316

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.100
2	C	0.116
3	C	-0.279
4	C	-0.286
5	H	0.107
6	H	0.080
7	C	-0.262
8	C	-0.262
9	H	0.101
10	H	0.101
11	H	0.090
12	H	0.090
13	H	0.079
14	H	0.079
15	H	0.082
16	H	0.082
17	H	0.090
18	H	0.090

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

	x	y	z	Total
	1.393	0.591	0.000	1.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.135	-2.361	0.000
y	-2.361	-45.702	0.000
z	0.000	0.000	-49.218

Traceless
	x	y	z
x	-1.674	-2.361	0.000
y	-2.361	3.474	0.000
z	0.000	0.000	-1.800

Polar
3z²-r²	-3.600
x²-y²	-3.432
xy	-2.361
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>	231.929
(<r²>)^1/2	15.229

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

using model chemistry: BLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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