CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-595.805176
Energy at 298.15K	-595.817583
Nuclear repulsion energy	319.396768

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3055	10.04
2	A	3036	3040	30.29
3	A	3017	3022	33.31
4	A	3008	3013	37.11
5	A	2955	2960	23.88
6	A	2951	2956	44.20
7	A	2943	2948	31.23
8	A	1450	1452	5.53
9	A	1432	1435	6.30
10	A	1419	1421	2.02
11	A	1412	1414	7.90
12	A	1371	1373	1.06
13	A	1342	1344	3.24
14	A	1284	1286	5.05
15	A	1195	1197	2.27
16	A	1139	1141	48.01
17	A	1007	1009	1.88
18	A	926	927	6.73
19	A	907	909	0.70
20	A	778	779	0.68
21	A	672	673	0.59
22	A	539	540	4.63
23	A	408	409	0.06
24	A	348	348	0.86
25	A	304	304	0.02
26	A	270	270	0.03
27	A	208	208	0.27
28	A	3038	3042	4.84
29	A	3034	3039	43.13
30	A	3030	3034	4.36
31	A	3004	3008	3.86
32	A	2938	2943	19.67
33	A	1435	1437	2.15
34	A	1417	1419	1.46
35	A	1408	1410	1.81
36	A	1396	1398	3.36
37	A	1342	1344	3.87
38	A	1190	1192	6.29
39	A	1000	1002	0.02
40	A	931	933	0.38
41	A	925	926	2.72
42	A	898	899	0.02
43	A	391	391	0.44
44	A	291	292	0.70
45	A	264	265	0.20
46	A	217	217	0.03
47	A	158	159	0.85
48	A	47	47	1.31

Unscaled Zero Point Vibrational Energy (zpe) 33860.7 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 33914.9 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-pVDZ

A	B	C
0.12175	0.06792	0.06261

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.743	-1.050	0.000
C2	0.000	0.704	0.000
C3	-1.240	1.630	0.000
C4	0.739	-2.153	0.000
H5	0.337	-3.184	0.000
H6	-0.916	2.692	0.000
C7	0.843	0.938	1.273
C8	0.843	0.938	-1.273
H9	1.359	-2.016	0.907
H10	1.359	-2.016	-0.907
H11	0.242	0.768	-2.188
H12	0.242	0.768	2.188
H13	1.219	1.985	1.294
H14	1.219	1.985	-1.294
H15	1.728	0.272	1.312
H16	1.728	0.272	-1.312
H17	-1.868	1.463	-0.898
H18	-1.868	1.463	0.898

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9049	2.7251	1.8478	2.3924	3.7454	2.8442	2.8442	2.4856	2.4856	3.0109	3.0109	3.8380	3.8380	3.0950	3.0950	2.8957	2.8957
C2	1.9049		1.5473	2.9510	3.9031	2.1883	1.5449	1.5449	3.1733	3.1733	2.2027	2.2027	2.1905	2.1905	2.2126	2.2126	2.2070	2.2070
C3	2.7251	1.5473		4.2690	5.0658	1.1104	2.5373	2.5373	4.5684	4.5684	2.7800	2.7800	2.8009	2.8009	3.5178	3.5178	1.1083	1.1083
C4	1.8478	2.9510	4.2690		1.1072	5.1193	3.3447	3.3447	1.1077	1.1077	3.6836	3.6836	4.3613	4.3613	2.9296	2.9296	4.5472	4.5472
H5	2.3924	3.9031	5.0658	1.1072		6.0081	4.3443	4.3443	1.7985	1.7985	4.5190	4.5190	5.4008	5.4008	3.9507	3.9507	5.2217	5.2217
H6	3.7454	2.1883	1.1104	5.1193	6.0081		2.7908	2.7908	5.3066	5.3066	3.1352	3.1352	2.5941	2.5941	3.8164	3.8164	1.7951	1.7951
C7	2.8442	1.5449	2.5373	3.3447	4.3443	2.7908		2.5469	3.0211	3.7080	3.5176	1.1075	1.1121	2.7974	1.1085	2.8131	3.5126	2.7864
C8	2.8442	1.5449	2.5373	3.3447	4.3443	2.7908	2.5469		3.7080	3.0211	1.1075	3.5176	2.7974	1.1121	2.8131	1.1085	2.7864	3.5126
H9	2.4856	3.1733	4.5684	1.1077	1.7985	5.3066	3.0211	3.7080		1.8149	4.3109	3.2619	4.0214	4.5680	2.3529	3.2093	5.0772	4.7453
H10	2.4856	3.1733	4.5684	1.1077	1.7985	5.3066	3.7080	3.0211	1.8149		3.2619	4.3109	4.5680	4.0214	3.2093	2.3529	4.7453	5.0772
H11	3.0109	2.2027	2.7800	3.6836	4.5190	3.1352	3.5176	1.1075	4.3109	3.2619		4.3768	3.8153	1.7983	3.8352	1.7948	2.5691	3.8028
H12	3.0109	2.2027	2.7800	3.6836	4.5190	3.1352	1.1075	3.5176	3.2619	4.3109	4.3768		1.7983	3.8153	1.7948	3.8352	3.8028	2.5691
H13	3.8380	2.1905	2.8009	4.3613	5.4008	2.5941	1.1121	2.7974	4.0214	4.5680	3.8153	1.7983		2.5870	1.7863	3.1593	3.8213	3.1553
H14	3.8380	2.1905	2.8009	4.3613	5.4008	2.5941	2.7974	1.1121	4.5680	4.0214	1.7983	3.8153	2.5870		3.1593	1.7863	3.1553	3.8213
H15	3.0950	2.2126	3.5178	2.9296	3.9507	3.8164	1.1085	2.8131	2.3529	3.2093	3.8352	1.7948	1.7863	3.1593		2.6246	4.3858	3.8106
H16	3.0950	2.2126	3.5178	2.9296	3.9507	3.8164	2.8131	1.1085	3.2093	2.3529	1.7948	3.8352	3.1593	1.7863	2.6246		3.8106	4.3858
H17	2.8957	2.2070	1.1083	4.5472	5.2217	1.7951	3.5126	2.7864	5.0772	4.7453	2.5691	3.8028	3.8213	3.1553	4.3858	3.8106		1.7961
H18	2.8957	2.2070	1.1083	4.5472	5.2217	1.7951	2.7864	3.5126	4.7453	5.0772	3.8028	2.5691	3.1553	3.8213	3.8106	4.3858	1.7961

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	103.775	S1	C2	C7	110.632
S1	C2	C8	110.632	S1	C4	H5	105.355
S1	C4	H9	112.051	S1	C4	H10	112.051
C2	S1	C4	103.687	C2	C3	H6	109.759
C2	C3	H17	111.345	C2	C3	H18	111.345
C2	C7	H12	111.216	C2	C7	H13	109.995
C2	C7	H15	111.946	C2	C8	H11	111.216
C2	C8	H14	109.995	C2	C8	H16	111.946
C3	C2	C7	110.277	C3	C2	C8	110.277
H5	C4	H9	108.581	H5	C4	H10	108.581
H6	C3	H17	108.015	H6	C3	H18	108.015
C7	C2	C8	111.028	H9	C4	H10	110.010
H11	C8	H14	108.229	H11	C8	H16	108.179
H12	C7	H13	108.229	H12	C7	H15	108.179
H13	C7	H15	107.115	H14	C8	H16	107.115
H17	C3	H18	108.241

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	-0.063
2	C	-0.306
3	C	0.090
4	C	-0.088
5	H	0.041
6	H	0.002
7	C	0.102
8	C	0.102
9	H	0.042
10	H	0.042
11	H	0.007
12	H	0.007
13	H	0.001
14	H	0.001
15	H	0.000
16	H	0.000
17	H	0.010
18	H	0.010

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

	x	y	z	Total
	1.303	0.544	0.000	1.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.347	-2.211	0.000
y	-2.211	-45.103	0.000
z	0.000	0.000	-48.567

Traceless
	x	y	z
x	-1.512	-2.211	0.000
y	-2.211	3.354	0.000
z	0.000	0.000	-1.842

Polar
3z²-r²	-3.683
x²-y²	-3.244
xy	-2.211
xz	0.000
yz	0.000

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

	x	y	z
x	11.023	-0.492	0.000
y	-0.492	13.676	0.000
z	0.000	0.000	9.898

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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