CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-595.958284
Energy at 298.15K	-595.971027
Nuclear repulsion energy	327.325338

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3021	9.22
2	A	3142	3007	28.36
3	A	3125	2991	28.37
4	A	3118	2984	38.51
5	A	3064	2933	25.03
6	A	3052	2921	34.52
7	A	3048	2917	24.44
8	A	1516	1451	8.84
9	A	1504	1440	10.51
10	A	1485	1422	3.58
11	A	1479	1416	6.18
12	A	1425	1364	3.64
13	A	1397	1337	9.93
14	A	1349	1291	1.24
15	A	1253	1199	0.47
16	A	1200	1148	38.01
17	A	1048	1003	2.82
18	A	970	928	6.89
19	A	951	910	0.76
20	A	834	798	0.25
21	A	747	715	0.45
22	A	591	565	3.18
23	A	413	395	0.03
24	A	350	335	0.31
25	A	323	309	0.03
26	A	271	260	0.01
27	A	231	221	0.50
28	A	3149	3013	4.77
29	A	3139	3004	30.62
30	A	3135	3001	7.06
31	A	3115	2981	2.24
32	A	3045	2914	19.82
33	A	1508	1443	1.31
34	A	1485	1422	6.06
35	A	1476	1413	1.98
36	A	1464	1401	4.85
37	A	1399	1339	12.22
38	A	1248	1195	2.75
39	A	1045	1000	0.04
40	A	971	930	2.14
41	A	963	922	0.21
42	A	939	899	0.12
43	A	385	369	0.47
44	A	315	302	0.16
45	A	272	261	0.54
46	A	239	229	0.18
47	A	181	174	0.89
48	A	27	26	1.55

Unscaled Zero Point Vibrational Energy (zpe) 35271.8 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 33758.7 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 B1B95/cc-pVTZ

A	B	C
0.12666	0.07192	0.06625

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.691	-1.041	0.000
C2	-0.028	0.672	0.000
C3	-1.272	1.548	0.000
C4	0.795	-2.054	0.000
H5	0.453	-3.086	0.000
H6	-0.982	2.598	0.000
C7	0.795	0.931	1.250
C8	0.795	0.931	-1.250
H9	1.397	-1.893	0.890
H10	1.397	-1.893	-0.890
H11	0.208	0.746	-2.147
H12	0.208	0.746	2.147
H13	1.131	1.969	1.265
H14	1.131	1.969	-1.265
H15	1.682	0.302	1.284
H16	1.682	0.302	-1.284
H17	-1.881	1.361	-0.883
H18	-1.881	1.361	0.883

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8369	2.6526	1.7995	2.3434	3.6505	2.7682	2.7682	2.4250	2.4250	2.9345	2.9345	3.7393	3.7393	3.0142	3.0142	2.8215	2.8215
C2	1.8369		1.5213	2.8480	3.7883	2.1496	1.5191	1.5191	3.0665	3.0665	2.1610	2.1610	2.1509	2.1509	2.1704	2.1704	2.1648	2.1648
C3	2.6526	1.5213		4.1531	4.9440	1.0897	2.4931	2.4931	4.4447	4.4447	2.7280	2.7280	2.7481	2.7481	3.4537	3.4537	1.0883	1.0883
C4	1.7995	2.8480	4.1531		1.0865	4.9806	3.2371	3.2371	1.0866	1.0866	3.5773	3.5773	4.2313	4.2313	2.8261	2.8261	4.4277	4.4277
H5	2.3434	3.7883	4.9440	1.0865		5.8622	4.2210	4.2210	1.7621	1.7621	4.3990	4.3990	5.2548	5.2548	3.8254	3.8254	5.0988	5.0988
H6	3.6505	2.1496	1.0897	4.9806	5.8622		2.7387	2.7387	5.1600	5.1600	3.0750	3.0750	2.5420	2.5420	3.7446	3.7446	1.7654	1.7654
C7	2.7682	1.5191	2.4931	3.2371	4.2210	2.7387		2.5005	2.9105	3.5950	3.4524	1.0875	1.0910	2.7417	1.0883	2.7582	3.4487	2.7348
C8	2.7682	1.5191	2.4931	3.2371	4.2210	2.7387	2.5005		3.5950	2.9105	1.0875	3.4524	2.7417	1.0910	2.7582	1.0883	2.7348	3.4487
H9	2.4250	3.0665	4.4447	1.0866	1.7621	5.1600	2.9105	3.5950		1.7809	4.1958	3.1557	3.8899	4.4314	2.2482	3.1031	4.9473	4.6186
H10	2.4250	3.0665	4.4447	1.0866	1.7621	5.1600	3.5950	2.9105	1.7809		3.1557	4.1958	4.4314	3.8899	3.1031	2.2482	4.6186	4.9473
H11	2.9345	2.1610	2.7280	3.5773	4.3990	3.0750	3.4524	1.0875	4.1958	3.1557		4.2936	3.7401	1.7679	3.7607	1.7645	2.5178	3.7307
H12	2.9345	2.1610	2.7280	3.5773	4.3990	3.0750	1.0875	3.4524	3.1557	4.1958	4.2936		1.7679	3.7401	1.7645	3.7607	3.7307	2.5178
H13	3.7393	2.1509	2.7481	4.2313	5.2548	2.5420	1.0910	2.7417	3.8899	4.4314	3.7401	1.7679		2.5300	1.7565	3.0959	3.7486	3.0962
H14	3.7393	2.1509	2.7481	4.2313	5.2548	2.5420	2.7417	1.0910	4.4314	3.8899	1.7679	3.7401	2.5300		3.0959	1.7565	3.0962	3.7486
H15	3.0142	2.1704	3.4537	2.8261	3.8254	3.7446	1.0883	2.7582	2.2482	3.1031	3.7607	1.7645	1.7565	3.0959		2.5688	4.3024	3.7384
H16	3.0142	2.1704	3.4537	2.8261	3.8254	3.7446	2.7582	1.0883	3.1031	2.2482	1.7645	3.7607	3.0959	1.7565	2.5688		3.7384	4.3024
H17	2.8215	2.1648	1.0883	4.4277	5.0988	1.7654	3.4487	2.7348	4.9473	4.6186	2.5178	3.7307	3.7486	3.0962	4.3024	3.7384		1.7652
H18	2.8215	2.1648	1.0883	4.4277	5.0988	1.7654	2.7348	3.4487	4.6186	4.9473	3.7307	2.5178	3.0962	3.7486	3.7384	4.3024	1.7652

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	103.957	S1	C2	C7	110.791
S1	C2	C8	110.791	S1	C4	H5	105.930
S1	C4	H9	111.953	S1	C4	H10	111.953
C2	S1	C4	103.107	C2	C3	H6	109.724
C2	C3	H17	111.019	C2	C3	H18	111.019
C2	C7	H12	110.918	C2	C7	H13	109.897
C2	C7	H15	111.621	C2	C8	H11	110.918
C2	C8	H14	109.897	C2	C8	H16	111.621
C3	C2	C7	110.166	C3	C2	C8	110.166
H5	C4	H9	108.363	H5	C4	H10	108.363
H6	C3	H17	108.301	H6	C3	H18	108.301
C7	C2	C8	110.776	H9	C4	H10	110.072
H11	C8	H14	108.487	H11	C8	H16	108.385
H12	C7	H13	108.487	H12	C7	H15	108.385
H13	C7	H15	107.414	H14	C8	H16	107.414
H17	C3	H18	108.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.086
2	C	-0.008
3	C	-0.363
4	C	-0.371
5	H	0.139
6	H	0.118
7	C	-0.366
8	C	-0.366
9	H	0.132
10	H	0.132
11	H	0.137
12	H	0.137
13	H	0.121
14	H	0.121
15	H	0.129
16	H	0.129
17	H	0.132
18	H	0.132

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

	x	y	z	Total
	1.421	0.630	0.000	1.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.047	-2.509	0.000
y	-2.509	-44.806	0.000
z	0.000	0.000	-48.195

Traceless
	x	y	z
x	-1.547	-2.509	0.000
y	-2.509	3.315	0.000
z	0.000	0.000	-1.768

Polar
3z²-r²	-3.536
x²-y²	-3.241
xy	-2.509
xz	0.000
yz	0.000

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

	x	y	z
x	11.552	-0.510	0.000
y	-0.510	13.649	0.000
z	0.000	0.000	10.498

<r²> (average value of r²) Å²

<r²>	222.521
(<r²>)^1/2	14.917

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

using model chemistry: B1B95/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: B1B95/cc-pVTZ

States and conformations

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