CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.943785
Energy at 298.15K	-593.956980
HF Energy	-593.943785
Nuclear repulsion energy	325.814548

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	2955	18.36
2	A'	3241	2938	44.91
3	A'	3225	2923	75.84
4	A'	3216	2915	21.16
5	A'	3184	2886	24.68
6	A'	3167	2871	54.15
7	A'	3158	2862	26.63
8	A'	1636	1483	7.61
9	A'	1622	1470	9.50
10	A'	1609	1458	2.03
11	A'	1605	1454	5.40
12	A'	1556	1410	1.58
13	A'	1527	1384	5.13
14	A'	1481	1342	3.30
15	A'	1346	1220	0.35
16	A'	1311	1188	42.97
17	A'	1140	1033	2.74
18	A'	1056	958	5.46
19	A'	1010	915	0.62
20	A'	877	795	1.16
21	A'	782	709	0.92
22	A'	630	571	4.21
23	A'	448	406	0.03
24	A'	391	354	0.51
25	A'	342	310	0.04
26	A'	294	267	0.00
27	A'	232	210	0.40
28	A"	3265	2960	15.42
29	A"	3239	2936	47.11
30	A"	3232	2930	4.33
31	A"	3212	2911	4.63
32	A"	3155	2859	21.76
33	A"	1623	1471	3.16
34	A"	1607	1457	2.39
35	A"	1599	1449	2.14
36	A"	1588	1439	5.64
37	A"	1527	1384	6.79
38	A"	1339	1214	2.46
39	A"	1130	1024	0.00
40	A"	1052	953	1.16
41	A"	1046	948	0.11
42	A"	1004	910	0.04
43	A"	430	390	0.36
44	A"	326	295	0.51
45	A"	292	265	0.17
46	A"	242	219	0.15
47	A"	189	172	0.68
48	A"	53	48	2.33

Unscaled Zero Point Vibrational Energy (zpe) 37246.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33760.0 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 HF/Def2TZVPP

A	B	C
0.12664	0.07033	0.06509

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.659	-1.057	0.000
C2	-0.030	0.682	0.000
C3	-1.296	1.544	0.000
C4	0.787	-2.138	0.000
H5	0.406	-3.150	0.000
H6	-1.031	2.595	0.000
C7	0.787	0.985	1.257
C8	0.787	0.985	-1.257
H9	1.391	-2.006	0.884
H10	1.391	-2.006	-0.884
H11	0.217	0.778	-2.153
H12	0.217	0.778	2.153
H13	1.069	2.033	1.270
H14	1.069	2.033	-1.270
H15	1.701	0.409	1.297
H16	1.701	0.409	-1.297
H17	-1.901	1.352	-0.877
H18	-1.901	1.352	0.877

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8489	2.6777	1.8053	2.3482	3.6709	2.8000	2.8000	2.4253	2.4253	2.9615	2.9615	3.7608	3.7608	3.0663	3.0663	2.8485	2.8485
C2	1.8489		1.5320	2.9356	3.8560	2.1593	1.5296	1.5296	3.1658	3.1658	2.1692	2.1692	2.1552	2.1552	2.1801	2.1801	2.1725	2.1725
C3	2.6777	1.5320		4.2302	4.9926	1.0843	2.4966	2.4966	4.5388	4.5388	2.7406	2.7406	2.7285	2.7285	3.4572	3.4572	1.0822	1.0822
C4	1.8053	2.9356	4.2302		1.0808	5.0701	3.3665	3.3665	1.0783	1.0783	3.6694	3.6694	4.3690	4.3690	3.0015	3.0015	4.4915	4.4915
H5	2.3482	3.8560	4.9926	1.0808		5.9217	4.3381	4.3381	1.7486	1.7486	4.4832	4.4832	5.3767	5.3767	4.0034	4.0034	5.1339	5.1339
H6	3.6709	2.1593	1.0843	5.0701	5.9217		2.7345	2.7345	5.2739	5.2739	3.0810	3.0810	2.5171	2.5171	3.7311	3.7311	1.7527	1.7527
C7	2.8000	1.5296	2.4966	3.3665	4.3381	2.7345		2.5145	3.0740	3.7274	3.4636	1.0814	1.0853	2.7502	1.0806	2.7736	3.4517	2.7398
C8	2.8000	1.5296	2.4966	3.3665	4.3381	2.7345	2.5145		3.7274	3.0740	1.0814	3.4636	2.7502	1.0853	2.7736	1.0806	2.7398	3.4517
H9	2.4253	3.1658	4.5388	1.0783	1.7486	5.2739	3.0740	3.7274		1.7672	4.2837	3.2773	4.0701	4.5884	2.4704	3.2693	5.0210	4.7024
H10	2.4253	3.1658	4.5388	1.0783	1.7486	5.2739	3.7274	3.0740	1.7672		3.2773	4.2837	4.5884	4.0701	3.2693	2.4704	4.7024	5.0210
H11	2.9615	2.1692	2.7406	3.6694	4.4832	3.0810	3.4636	1.0814	4.2837	3.2773		4.3058	3.7435	1.7547	3.7739	1.7519	2.5388	3.7408
H12	2.9615	2.1692	2.7406	3.6694	4.4832	3.0810	1.0814	3.4636	3.2773	4.2837	4.3058		1.7547	3.7435	1.7519	3.7739	3.7408	2.5388
H13	3.7608	2.1552	2.7285	4.3690	5.3767	2.5171	1.0853	2.7502	4.0701	4.5884	3.7435	1.7547		2.5396	1.7423	3.1025	3.7271	3.0723
H14	3.7608	2.1552	2.7285	4.3690	5.3767	2.5171	2.7502	1.0853	4.5884	4.0701	1.7547	3.7435	2.5396		3.1025	1.7423	3.0723	3.7271
H15	3.0663	2.1801	3.4572	3.0015	4.0034	3.7311	1.0806	2.7736	2.4704	3.2693	3.7739	1.7519	1.7423	3.1025		2.5950	4.3116	3.7471
H16	3.0663	2.1801	3.4572	3.0015	4.0034	3.7311	2.7736	1.0806	3.2693	2.4704	1.7519	3.7739	3.1025	1.7423	2.5950		3.7471	4.3116
H17	2.8485	2.1725	1.0822	4.4915	5.1339	1.7527	3.4517	2.7398	5.0210	4.7024	2.5388	3.7408	3.7271	3.0723	4.3116	3.7471		1.7530
H18	2.8485	2.1725	1.0822	4.4915	5.1339	1.7527	2.7398	3.4517	4.7024	5.0210	3.7408	2.5388	3.0723	3.7271	3.7471	4.3116	1.7530

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	104.353	S1	C2	C7	111.595
S1	C2	C8	111.595	S1	C4	H5	106.169
S1	C4	H9	112.031	S1	C4	H10	112.031
C2	S1	C4	106.896	C2	C3	H6	110.067
C2	C3	H17	111.247	C2	C3	H18	111.247
C2	C7	H12	111.191	C2	C7	H13	109.846
C2	C7	H15	112.128	C2	C8	H11	111.191
C2	C8	H14	109.846	C2	C8	H16	112.128
C3	C2	C7	109.262	C3	C2	C8	109.262
H5	C4	H9	108.163	H5	C4	H10	108.163
H6	C3	H17	107.989	H6	C3	H18	107.989
C7	C2	C8	110.559	H9	C4	H10	110.063
H11	C8	H14	108.158	H11	C8	H16	108.248
H12	C7	H13	108.158	H12	C7	H15	108.248
H13	C7	H15	107.105	H14	C8	H16	107.105
H17	C3	H18	108.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	S	-0.127
2	C	0.263
3	C	-0.229
4	C	-0.227
5	H	0.096
6	H	0.055
7	C	-0.261
8	C	-0.261
9	H	0.075
10	H	0.075
11	H	0.076
12	H	0.076
13	H	0.059
14	H	0.059
15	H	0.057
16	H	0.057
17	H	0.078
18	H	0.078

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

	x	y	z	Total
	1.564	0.692	0.000	1.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.715	-2.788	0.000
y	-2.788	-45.322	0.000
z	0.000	0.000	-48.765

Traceless
	x	y	z
x	-1.671	-2.788	0.000
y	-2.788	3.418	0.000
z	0.000	0.000	-1.747

Polar
3z²-r²	-3.493
x²-y²	-3.392
xy	-2.788
xz	0.000
yz	0.000

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

	x	y	z
x	11.055	-0.472	0.000
y	-0.472	13.093	0.000
z	0.000	0.000	10.134

<r²> (average value of r²) Å²

<r²>	225.882
(<r²>)^1/2	15.029

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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