CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.861517
Energy at 298.15K	-595.874178
Nuclear repulsion energy	323.844053

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3043	6.06
2	A	3140	3030	24.24
3	A	3124	3014	24.28
4	A	3114	3005	35.74
5	A	3046	2939	26.92
6	A	3040	2934	32.43
7	A	3035	2929	25.45
8	A	1486	1434	8.78
9	A	1469	1418	9.66
10	A	1455	1404	2.80
11	A	1448	1397	7.60
12	A	1401	1352	2.86
13	A	1375	1326	8.17
14	A	1323	1277	1.95
15	A	1244	1200	1.07
16	A	1181	1139	48.00
17	A	1035	999	2.78
18	A	955	921	7.77
19	A	940	908	0.92
20	A	827	798	0.29
21	A	734	708	0.67
22	A	584	563	3.71
23	A	419	404	0.03
24	A	360	347	0.69
25	A	314	303	0.00
26	A	275	266	0.03
27	A	215	207	0.37
28	A	3144	3034	7.34
29	A	3138	3028	22.73
30	A	3134	3025	6.75
31	A	3111	3002	2.36
32	A	3032	2925	20.76
33	A	1471	1420	2.80
34	A	1453	1402	2.36
35	A	1443	1393	3.20
36	A	1432	1382	4.80
37	A	1375	1327	9.51
38	A	1238	1195	5.01
39	A	1028	992	0.11
40	A	955	922	3.08
41	A	949	915	0.08
42	A	932	899	0.33
43	A	397	383	0.42
44	A	301	290	0.78
45	A	271	261	0.14
46	A	224	216	0.04
47	A	164	159	0.98
48	A	51	49	1.62

Unscaled Zero Point Vibrational Energy (zpe) 34965.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33741.7 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 B3PW91/cc-pVDZ

A	B	C
0.12476	0.07007	0.06467

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.732	-1.027	0.000
C2	0.000	0.686	0.000
C3	-1.224	1.607	0.000
C4	0.719	-2.118	0.000
H5	0.317	-3.141	0.000
H6	-0.899	2.661	0.000
C7	0.835	0.919	1.260
C8	0.835	0.919	-1.260
H9	1.337	-1.988	0.901
H10	1.337	-1.988	-0.901
H11	0.237	0.748	-2.168
H12	0.237	0.748	2.168
H13	1.207	1.958	1.281
H14	1.207	1.958	-1.281
H15	1.714	0.258	1.297
H16	1.714	0.258	-1.297
H17	-1.847	1.442	-0.892
H18	-1.847	1.442	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		1.8631	2.6799	1.8152	2.3601	3.6915	2.7975	2.7975	2.4528	2.4528	2.9646	2.9646	3.7825	3.7825	3.0524	3.0524	2.8525	2.8525
C2	1.8631		1.5315	2.8947	3.8406	2.1692	1.5291	1.5291	3.1233	3.1233	2.1818	2.1818	2.1710	2.1710	2.1923	2.1923	2.1863	2.1863
C3	2.6799	1.5315		4.2012	4.9922	1.1024	2.5098	2.5098	4.5055	4.5055	2.7520	2.7520	2.7697	2.7697	3.4838	3.4838	1.1009	1.1009
C4	1.8152	2.8947	4.2012		1.0997	5.0448	3.2891	3.2891	1.1002	1.1002	3.6252	3.6252	4.2994	4.2994	2.8835	2.8835	4.4783	4.4783
H5	2.3601	3.8406	4.9922	1.0997		5.9279	4.2820	4.2820	1.7834	1.7834	4.4531	4.4531	5.3319	5.3319	3.8970	3.8970	5.1466	5.1466
H6	3.6915	2.1692	1.1024	5.0448	5.9279		2.7617	2.7617	5.2369	5.2369	3.1064	3.1064	2.5629	2.5629	3.7796	3.7796	1.7836	1.7836
C7	2.7975	1.5291	2.5098	3.2891	4.2820	2.7617		2.5200	2.9718	3.6571	3.4838	1.1002	1.1040	2.7702	1.1010	2.7839	3.4784	2.7574
C8	2.7975	1.5291	2.5098	3.2891	4.2820	2.7617	2.5200		3.6571	2.9718	1.1002	3.4838	2.7702	1.1040	2.7839	1.1010	2.7574	3.4784
H9	2.4528	3.1233	4.5055	1.1002	1.7834	5.2369	2.9718	3.6571		1.8026	4.2564	3.2095	3.9664	4.5111	2.3118	3.1657	5.0125	4.6808
H10	2.4528	3.1233	4.5055	1.1002	1.7834	5.2369	3.6571	2.9718	1.8026		3.2095	4.2564	4.5111	3.9664	3.1657	2.3118	4.6808	5.0125
H11	2.9646	2.1818	2.7520	3.6252	4.4531	3.1064	3.4838	1.1002	4.2564	3.2095		4.3360	3.7813	1.7864	3.7987	1.7833	2.5409	3.7672
H12	2.9646	2.1818	2.7520	3.6252	4.4531	3.1064	1.1002	3.4838	3.2095	4.2564	4.3360		1.7864	3.7813	1.7833	3.7987	3.7672	2.5409
H13	3.7825	2.1710	2.7697	4.2994	5.3319	2.5629	1.1040	2.7702	3.9664	4.5111	3.7813	1.7864		2.5616	1.7741	3.1295	3.7837	3.1219
H14	3.7825	2.1710	2.7697	4.2994	5.3319	2.5629	2.7702	1.1040	4.5111	3.9664	1.7864	3.7813	2.5616		3.1295	1.7741	3.1219	3.7837
H15	3.0524	2.1923	3.4838	2.8835	3.8970	3.7796	1.1010	2.7839	2.3118	3.1657	3.7987	1.7833	1.7741	3.1295		2.5946	4.3455	3.7755
H16	3.0524	2.1923	3.4838	2.8835	3.8970	3.7796	2.7839	1.1010	3.1657	2.3118	1.7833	3.7987	3.1295	1.7741	2.5946		3.7755	4.3455
H17	2.8525	2.1863	1.1009	4.4783	5.1466	1.7836	3.4784	2.7574	5.0125	4.6808	2.5409	3.7672	3.7837	3.1219	4.3455	3.7755		1.7841
H18	2.8525	2.1863	1.1009	4.4783	5.1466	1.7836	2.7574	3.4784	4.6808	5.0125	3.7672	2.5409	3.1219	3.7837	3.7755	4.3455	1.7841

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	103.840	S1	C2	C7	110.733
S1	C2	C8	110.733	S1	C4	H5	105.478
S1	C4	H9	112.227	S1	C4	H10	112.227
C2	S1	C4	103.799	C2	C3	H6	109.813
C2	C3	H17	111.250	C2	C3	H18	111.250
C2	C7	H12	111.106	C2	C7	H13	110.032
C2	C7	H15	111.900	C2	C8	H11	111.106
C2	C8	H14	110.032	C2	C8	H16	111.900
C3	C2	C7	110.173	C3	C2	C8	110.173
H5	C4	H9	108.325	H5	C4	H10	108.325
H6	C3	H17	108.088	H6	C3	H18	108.088
C7	C2	C8	110.974	H9	C4	H10	110.018
H11	C8	H14	108.279	H11	C8	H16	108.223
H12	C7	H13	108.279	H12	C7	H15	108.223
H13	C7	H15	107.147	H14	C8	H16	107.147
H17	C3	H18	108.241

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	-0.051
2	C	-0.436
3	C	0.008
4	C	-0.186
5	H	0.081
6	H	0.041
7	C	0.023
8	C	0.023
9	H	0.076
10	H	0.076
11	H	0.047
12	H	0.047
13	H	0.039
14	H	0.039
15	H	0.037
16	H	0.037
17	H	0.050
18	H	0.050

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

	x	y	z	Total
	1.428	0.583	0.000	1.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.788	-2.361	0.000
y	-2.361	-44.228	0.000
z	0.000	0.000	-47.864

Traceless
	x	y	z
x	-1.742	-2.361	0.000
y	-2.361	3.598	0.000
z	0.000	0.000	-1.856

Polar
3z²-r²	-3.712
x²-y²	-3.560
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>	226.827
(<r²>)^1/2	15.061

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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