CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-595.975217
Energy at 298.15K	-595.987878
Nuclear repulsion energy	322.415091

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3039	8.42
2	A	3118	3025	28.17
3	A	3100	3007	33.10
4	A	3092	2999	34.21
5	A	3036	2945	24.66
6	A	3029	2938	37.89
7	A	3022	2932	24.74
8	A	1489	1444	7.15
9	A	1472	1428	8.03
10	A	1459	1415	2.56
11	A	1452	1409	7.18
12	A	1409	1367	1.87
13	A	1381	1340	5.41
14	A	1327	1287	3.30
15	A	1240	1202	1.42
16	A	1182	1146	47.19
17	A	1038	1007	2.31
18	A	957	928	7.09
19	A	939	911	0.78
20	A	815	791	0.53
21	A	713	692	0.62
22	A	572	555	4.24
23	A	420	407	0.03
24	A	361	350	0.70
25	A	315	306	0.01
26	A	277	269	0.02
27	A	217	211	0.32
28	A	3124	3031	8.88
29	A	3117	3023	31.93
30	A	3112	3019	4.74
31	A	3088	2995	2.75
32	A	3019	2928	18.77
33	A	1474	1430	2.42
34	A	1456	1413	1.96
35	A	1447	1404	2.60
36	A	1436	1393	4.06
37	A	1382	1340	6.37
38	A	1234	1197	5.27
39	A	1031	1000	0.04
40	A	958	929	1.62
41	A	954	925	1.30
42	A	930	902	0.13
43	A	401	389	0.41
44	A	302	293	0.68
45	A	272	264	0.18
46	A	224	217	0.06
47	A	167	162	0.85
48	A	50	49	1.50

Unscaled Zero Point Vibrational Energy (zpe) 34870.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 33824.0 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 B3LYP/cc-pVDZ

A	B	C
0.12388	0.06932	0.06394

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.739	-1.035	0.000
C2	0.000	0.691	0.000
C3	-1.224	1.620	0.000
C4	0.723	-2.131	0.000
H5	0.323	-3.156	0.000
H6	-0.894	2.673	0.000
C7	0.839	0.923	1.263
C8	0.839	0.923	-1.263
H9	1.341	-1.997	0.901
H10	1.341	-1.997	-0.901
H11	0.241	0.757	-2.173
H12	0.241	0.757	2.173
H13	1.215	1.961	1.281
H14	1.215	1.961	-1.281
H15	1.716	0.258	1.302
H16	1.716	0.258	-1.302
H17	-1.849	1.458	-0.892
H18	-1.849	1.458	0.892

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8776	2.6987	1.8276	2.3721	3.7105	2.8141	2.8141	2.4625	2.4625	2.9820	2.9820	3.7997	3.7997	3.0647	3.0647	2.8707	2.8707
C2	1.8776		1.5363	2.9135	3.8606	2.1733	1.5342	1.5342	3.1368	3.1368	2.1870	2.1870	2.1751	2.1751	2.1971	2.1971	2.1911	2.1911
C3	2.6987	1.5363		4.2263	5.0201	1.1031	2.5173	2.5173	4.5250	4.5250	2.7588	2.7588	2.7763	2.7763	3.4918	3.4918	1.1013	1.1013
C4	1.8276	2.9135	4.2263		1.1001	5.0683	3.3071	3.3071	1.1005	1.1005	3.6462	3.6462	4.3162	4.3162	2.8960	2.8960	4.5046	4.5046
H5	2.3721	3.8606	5.0201	1.1001		5.9539	4.3010	4.3010	1.7856	1.7856	4.4764	4.4764	5.3498	5.3498	3.9099	3.9099	5.1768	5.1768
H6	3.7105	2.1733	1.1031	5.0683	5.9539		2.7673	2.7673	5.2548	5.2548	3.1106	3.1106	2.5680	2.5680	3.7861	3.7861	1.7843	1.7843
C7	2.8141	1.5342	2.5173	3.3071	4.3010	2.7673		2.5269	2.9855	3.6699	3.4916	1.1006	1.1046	2.7738	1.1014	2.7916	3.4865	2.7651
C8	2.8141	1.5342	2.5173	3.3071	4.3010	2.7673	2.5269		3.6699	2.9855	1.1006	3.4916	2.7738	1.1046	2.7916	1.1014	2.7651	3.4865
H9	2.4625	3.1368	4.5250	1.1005	1.7856	5.2548	2.9855	3.6699		1.8025	4.2716	3.2271	3.9790	4.5222	2.3214	3.1753	5.0327	4.7023
H10	2.4625	3.1368	4.5250	1.1005	1.7856	5.2548	3.6699	2.9855	1.8025		3.2271	4.2716	4.5222	3.9790	3.1753	2.3214	4.7023	5.0327
H11	2.9820	2.1870	2.7588	3.6462	4.4764	3.1106	3.4916	1.1006	4.2716	3.2271		4.3453	3.7850	1.7872	3.8075	1.7838	2.5489	3.7752
H12	2.9820	2.1870	2.7588	3.6462	4.4764	3.1106	1.1006	3.4916	3.2271	4.2716	4.3453		1.7872	3.7850	1.7838	3.8075	3.7752	2.5489
H13	3.7997	2.1751	2.7763	4.3162	5.3498	2.5680	1.1046	2.7738	3.9790	4.5222	3.7850	1.7872		2.5620	1.7755	3.1343	3.7902	3.1294
H14	3.7997	2.1751	2.7763	4.3162	5.3498	2.5680	2.7738	1.1046	4.5222	3.9790	1.7872	3.7850	2.5620		3.1343	1.7755	3.1294	3.7902
H15	3.0647	2.1971	3.4918	2.8960	3.9099	3.7861	1.1014	2.7916	2.3214	3.1753	3.8075	1.7838	1.7755	3.1343		2.6040	4.3544	3.7832
H16	3.0647	2.1971	3.4918	2.8960	3.9099	3.7861	2.7916	1.1014	3.1753	2.3214	1.7838	3.8075	3.1343	1.7755	2.6040		3.7832	4.3544
H17	2.8707	2.1911	1.1013	4.5046	5.1768	1.7843	3.4865	2.7651	5.0327	4.7023	2.5489	3.7752	3.7902	3.1294	4.3544	3.7832		1.7848
H18	2.8707	2.1911	1.1013	4.5046	5.1768	1.7843	2.7651	3.4865	4.7023	5.0327	3.7752	2.5489	3.1294	3.7902	3.7832	4.3544	1.7848

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	104.015	S1	C2	C7	110.736
S1	C2	C8	110.736	S1	C4	H5	105.529
S1	C4	H9	112.094	S1	C4	H10	112.094
C2	S1	C4	103.677	C2	C3	H6	109.768
C2	C3	H17	111.278	C2	C3	H18	111.278
C2	C7	H12	111.140	C2	C7	H13	109.968
C2	C7	H15	111.900	C2	C8	H11	111.140
C2	C8	H14	109.968	C2	C8	H16	111.900
C3	C2	C7	110.136	C3	C2	C8	110.136
H5	C4	H9	108.474	H5	C4	H10	108.474
H6	C3	H17	108.077	H6	C3	H18	108.077
C7	C2	C8	110.882	H9	C4	H10	109.964
H11	C8	H14	108.281	H11	C8	H16	108.209
H12	C7	H13	108.281	H12	C7	H15	108.209
H13	C7	H15	107.191	H14	C8	H16	107.191
H17	C3	H18	108.250

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	-0.057
2	C	-0.363
3	C	0.065
4	C	-0.120
5	H	0.055
6	H	0.016
7	C	0.079
8	C	0.079
9	H	0.053
10	H	0.053
11	H	0.021
12	H	0.021
13	H	0.013
14	H	0.013
15	H	0.013
16	H	0.013
17	H	0.024
18	H	0.024

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

	x	y	z	Total
	1.367	0.553	0.000	1.475
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.208	-2.272	0.000
y	-2.272	-44.797	0.000
z	0.000	0.000	-48.313

Traceless
	x	y	z
x	-1.653	-2.272	0.000
y	-2.272	3.464	0.000
z	0.000	0.000	-1.811

Polar
3z²-r²	-3.622
x²-y²	-3.412
xy	-2.272
xz	0.000
yz	0.000

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

	x	y	z
x	10.657	-0.457	0.000
y	-0.457	13.115	0.000
z	0.000	0.000	9.570

<r²> (average value of r²) Å²

<r²>	229.030
(<r²>)^1/2	15.134

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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