CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.834546
Energy at 298.15K	-207.847039
Nuclear repulsion energy	230.114163

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3056	14.14
2	A	3147	3025	42.52
3	A	3127	3006	63.54
4	A	3118	2997	37.84
5	A	3067	2948	34.79
6	A	3040	2922	44.78
7	A	3034	2916	32.06
8	A	1538	1479	19.78
9	A	1524	1465	18.30
10	A	1513	1455	3.52
11	A	1506	1448	8.33
12	A	1450	1394	6.01
13	A	1427	1371	23.22
14	A	1381	1327	0.57
15	A	1264	1215	4.46
16	A	1207	1160	71.80
17	A	1059	1018	5.47
18	A	998	960	12.33
19	A	956	919	1.79
20	A	810	779	0.53
21	A	674	648	0.51
22	A	542	521	6.52
23	A	415	398	0.01
24	A	359	345	1.95
25	A	308	296	0.09
26	A	265	254	0.01
27	A	209	201	0.58
28	A	3178	3054	29.53
29	A	3145	3023	51.09
30	A	3138	3016	2.21
31	A	3113	2992	4.65
32	A	3030	2913	23.67
33	A	1526	1466	3.72
34	A	1511	1452	3.92
35	A	1502	1444	8.32
36	A	1493	1435	6.45
37	A	1426	1370	21.10
38	A	1263	1214	11.81
39	A	1053	1012	0.19
40	A	987	949	4.21
41	A	982	944	2.69
42	A	949	912	0.98
43	A	398	383	0.04
44	A	294	283	0.85
45	A	258	248	0.00
46	A	201	193	0.11
47	A	152	146	0.73
48	A	49	47	2.65

Unscaled Zero Point Vibrational Energy (zpe) 35380.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34007.4 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 B3LYP/LANL2DZ

A	B	C
0.12105	0.06714	0.06164

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.267	-0.945	0.000
C2	0.000	0.526	0.000
C3	-0.893	1.786	0.000
C4	-0.145	-2.462	0.000
H5	-0.816	-3.326	0.000
H6	-0.261	2.685	0.000
C7	0.870	0.477	1.272
C8	0.870	0.477	-1.272
H9	0.478	-2.491	0.898
H10	0.478	-2.491	-0.898
H11	0.248	0.495	-2.175
H12	0.248	0.495	2.175
H13	1.543	1.348	1.296
H14	1.543	1.348	-1.296
H15	1.496	-0.424	1.303
H16	1.496	-0.424	-1.303
H17	-1.535	1.818	-0.889
H18	-1.535	1.818	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		1.9408	2.7562	1.8870	2.4234	3.7667	2.8648	2.8648	2.4978	2.4978	3.0162	3.0162	3.8506	3.8506	3.0986	3.0986	2.9151	2.9151
C2	1.9408		1.5447	2.9914	3.9372	2.1753	1.5424	1.5424	3.1833	3.1833	2.1890	2.1890	2.1762	2.1762	2.1993	2.1993	2.1948	2.1948
C3	2.7562	1.5447		4.3136	5.1126	1.0990	2.5384	2.5384	4.5799	4.5799	2.7747	2.7747	2.7939	2.7939	3.5056	3.5056	1.0969	1.0969
C4	1.8870	2.9914	4.3136		1.0940	5.1488	3.3597	3.3597	1.0933	1.0933	3.6917	3.6917	4.3638	4.3638	2.9233	2.9233	4.5876	4.5876
H5	2.4234	3.9372	5.1126	1.0940		6.0368	4.3503	4.3503	1.7829	1.7829	4.5236	4.5236	5.3932	5.3932	3.9328	3.9328	5.2700	5.2700
H6	3.7667	2.1753	1.0990	5.1488	6.0368		2.7888	2.7888	5.3050	5.3050	3.1283	3.1283	2.5932	2.5932	3.8016	3.8016	1.7785	1.7785
C7	2.8648	1.5424	2.5384	3.3597	4.3503	2.7888		2.5449	3.0166	3.6975	3.5028	1.0960	1.1002	2.7945	1.0970	2.7990	3.5010	2.7806
C8	2.8648	1.5424	2.5384	3.3597	4.3503	2.7888	2.5449		3.6975	3.0166	1.0960	3.5028	2.7945	1.1002	2.7990	1.0970	2.7806	3.5010
H9	2.4978	3.1833	4.5799	1.0933	1.7829	5.3050	3.0166	3.6975		1.7965	4.2906	3.2551	4.0030	4.5478	2.3394	3.1865	5.0806	4.7559
H10	2.4978	3.1833	4.5799	1.0933	1.7829	5.3050	3.6975	3.0166	1.7965		3.2551	4.2906	4.5478	4.0030	3.1865	2.3394	4.7559	5.0806
H11	3.0162	2.1890	2.7747	3.6917	4.5236	3.1283	3.5028	1.0960	4.2906	3.2551		4.3494	3.8014	1.7812	3.8070	1.7779	2.5660	3.7839
H12	3.0162	2.1890	2.7747	3.6917	4.5236	3.1283	1.0960	3.5028	3.2551	4.2906	4.3494		1.7812	3.8014	1.7779	3.8070	3.7839	2.5660
H13	3.8506	2.1762	2.7939	4.3638	5.3932	2.5932	1.1002	2.7945	4.0030	4.5478	3.8014	1.7812		2.5930	1.7720	3.1458	3.8037	3.1396
H14	3.8506	2.1762	2.7939	4.3638	5.3932	2.5932	2.7945	1.1002	4.5478	4.0030	1.7812	3.8014	2.5930		3.1458	1.7720	3.1396	3.8037
H15	3.0986	2.1993	3.5056	2.9233	3.9328	3.8016	1.0970	2.7990	2.3394	3.1865	3.8070	1.7779	1.7720	3.1458		2.6056	4.3610	3.7928
H16	3.0986	2.1993	3.5056	2.9233	3.9328	3.8016	2.7990	1.0970	3.1865	2.3394	1.7779	3.8070	3.1458	1.7720	2.6056		3.7928	4.3610
H17	2.9151	2.1948	1.0969	4.5876	5.2700	1.7785	3.5010	2.7806	5.0806	4.7559	2.5660	3.7839	3.8037	3.1396	4.3610	3.7928		1.7781
H18	2.9151	2.1948	1.0969	4.5876	5.2700	1.7785	2.7806	3.5010	4.7559	5.0806	3.7839	2.5660	3.1396	3.8037	3.7928	4.3610	1.7781

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	103.935	S1	C2	C7	110.138
S1	C2	C8	110.138	S1	C4	H5	105.679
S1	C4	H9	111.066	S1	C4	H10	111.066
C2	S1	C4	102.788	C2	C3	H6	109.587
C2	C3	H17	111.247	C2	C3	H18	111.247
C2	C7	H12	110.998	C2	C7	H13	109.736
C2	C7	H15	111.759	C2	C8	H11	110.998
C2	C8	H14	109.736	C2	C8	H16	111.759
C3	C2	C7	110.619	C3	C2	C8	110.619
H5	C4	H9	109.201	H5	C4	H10	109.201
H6	C3	H17	108.180	H6	C3	H18	108.180
C7	C2	C8	111.166	H9	C4	H10	110.488
H11	C8	H14	108.393	H11	C8	H16	108.331
H12	C7	H13	108.393	H12	C7	H15	108.331
H13	C7	H15	107.499	H14	C8	H16	107.499
H17	C3	H18	108.297

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	S	0.117
2	C	-0.010
3	C	-0.635
4	C	-0.806
5	H	0.238
6	H	0.193
7	C	-0.615
8	C	-0.615
9	H	0.239
10	H	0.239
11	H	0.219
12	H	0.219
13	H	0.192
14	H	0.192
15	H	0.202
16	H	0.202
17	H	0.216
18	H	0.216

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

	x	y	z	Total
	1.918	0.249	0.000	1.934
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.556	-1.664	0.000
y	-1.664	-42.250	0.000
z	0.000	0.000	-47.234

Traceless
	x	y	z
x	-4.815	-1.664	0.000
y	-1.664	6.145	0.000
z	0.000	0.000	-1.331

Polar
3z²-r²	-2.661
x²-y²	-7.306
xy	-1.664
xz	0.000
yz	0.000

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

	x	y	z
x	10.016	0.506	0.000
y	0.506	12.648	0.000
z	0.000	0.000	8.360

<r²> (average value of r²) Å²

<r²>	213.704
(<r²>)^1/2	14.619

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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