CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-595.686323
Energy at 298.15K	-595.699075
HF Energy	-595.686323
Nuclear repulsion energy	326.337625

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3024	6.95
2	A'	3131	3009	26.48
3	A'	3116	2994	26.97
4	A'	3107	2986	35.06
5	A'	3053	2934	26.74
6	A'	3043	2925	31.64
7	A'	3038	2919	25.34
8	A'	1511	1452	9.65
9	A'	1496	1438	11.08
10	A'	1481	1423	2.46
11	A'	1474	1416	7.36
12	A'	1423	1368	4.35
13	A'	1395	1341	11.85
14	A'	1346	1294	0.90
15	A'	1252	1203	0.58
16	A'	1199	1152	41.16
17	A'	1049	1008	2.94
18	A'	968	931	6.88
19	A'	950	913	0.98
20	A'	833	800	0.20
21	A'	744	715	0.44
22	A'	594	571	2.79
23	A'	421	405	0.01
24	A'	361	347	0.54
25	A'	319	306	0.01
26	A'	272	261	0.01
27	A'	219	211	0.46
28	A"	3136	3014	6.95
29	A"	3130	3008	27.86
30	A"	3126	3005	4.00
31	A"	3103	2982	2.54
32	A"	3034	2916	18.84
33	A"	1498	1439	3.19
34	A"	1479	1421	3.40
35	A"	1471	1413	2.98
36	A"	1458	1401	5.53
37	A"	1395	1341	14.06
38	A"	1247	1198	3.01
39	A"	1042	1002	0.12
40	A"	969	932	2.29
41	A"	964	927	0.18
42	A"	940	904	0.18
43	A"	399	383	0.33
44	A"	304	293	0.59
45	A"	272	261	0.16
46	A"	230	221	0.06
47	A"	173	166	0.88
48	A"	48	46	1.77

Unscaled Zero Point Vibrational Energy (zpe) 35176.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 33808.4 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 HSEh1PBE/cc-pVTZ

A	B	C
0.12628	0.07128	0.06574

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.480	-0.939	0.000
C2	-0.098	0.525	0.000
C3	-1.386	1.357	0.000
C4	0.725	-1.848	0.000
H5	0.392	-2.885	0.000
H6	-1.141	2.417	0.000
C7	0.725	0.885	1.253
C8	0.725	0.885	-1.253
H9	1.344	-1.690	0.888
H10	1.344	-1.690	-0.888
H11	0.144	0.650	-2.146
H12	0.144	0.650	2.146
H13	0.971	1.948	1.243
H14	0.971	1.948	-1.243
H15	1.651	0.312	1.275
H16	1.651	0.312	-1.275
H17	-1.970	1.118	-0.890
H18	-1.970	1.118	0.890

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.5133	2.4681	1.5094	2.1326	3.4211	2.5197	2.5197	2.1627	2.1627	2.7419	2.7419	3.4619	3.4619	2.7806	2.7806	2.6916	2.6916
C2	1.5133		1.5331	2.5118	3.4454	2.1610	1.5415	1.5415	2.7876	2.7876	2.1630	2.1630	2.1706	2.1706	2.1744	2.1744	2.1564	2.1564
C3	2.4681	1.5331		3.8376	4.5995	1.0884	2.4995	2.4995	4.1855	4.1855	2.7284	2.7284	2.7292	2.7292	3.4548	3.4548	1.0913	1.0913
C4	1.5094	2.5118	3.8376		1.0895	4.6559	3.0065	3.0065	1.0935	1.0935	3.3438	3.3438	4.0018	4.0018	2.6742	2.6742	4.1055	4.1055
H5	2.1326	3.4454	4.5995	1.0895		5.5199	3.9869	3.9869	1.7675	1.7675	4.1427	4.1427	5.0239	5.0239	3.6657	3.6657	4.7326	4.7326
H6	3.4211	2.1610	1.0884	4.6559	5.5199		2.7206	2.7206	4.8817	4.8817	3.0629	3.0629	2.4955	2.4955	3.7217	3.7217	1.7800	1.7800
C7	2.5197	1.5415	2.4995	3.0065	3.9869	2.7206		2.5060	2.6729	3.4048	3.4562	1.0909	1.0910	2.7242	1.0884	2.7526	3.4513	2.7297
C8	2.5197	1.5415	2.4995	3.0065	3.9869	2.7206	2.5060		3.4048	2.6729	1.0909	3.4562	2.7242	1.0910	2.7526	1.0884	2.7297	3.4513
H9	2.1627	2.7876	4.1855	1.0935	1.7675	4.8817	2.6729	3.4048		1.7751	4.0141	2.9146	3.6736	4.2319	2.0622	2.9632	4.6931	4.3435
H10	2.1627	2.7876	4.1855	1.0935	1.7675	4.8817	3.4048	2.6729	1.7751		2.9146	4.0141	4.2319	3.6736	2.9632	2.0622	4.3435	4.6931
H11	2.7419	2.1630	2.7284	3.3438	4.1427	3.0629	3.4562	1.0909	4.0141	2.9146		4.2917	3.7222	1.7843	3.7534	1.7724	2.5034	3.7290
H12	2.7419	2.1630	2.7284	3.3438	4.1427	3.0629	1.0909	3.4562	2.9146	4.0141	4.2917		1.7843	3.7222	1.7724	3.7534	3.7290	2.5034
H13	3.4619	2.1706	2.7292	4.0018	5.0239	2.4955	1.0910	2.7242	3.6736	4.2319	3.7222	1.7843		2.4865	1.7711	3.0788	3.7270	3.0766
H14	3.4619	2.1706	2.7292	4.0018	5.0239	2.4955	2.7242	1.0910	4.2319	3.6736	1.7843	3.7222	2.4865		3.0788	1.7711	3.0766	3.7270
H15	2.7806	2.1744	3.4548	2.6742	3.6657	3.7217	1.0884	2.7526	2.0622	2.9632	3.7534	1.7724	1.7711	3.0788		2.5508	4.2951	3.7294
H16	2.7806	2.1744	3.4548	2.6742	3.6657	3.7217	2.7526	1.0884	2.9632	2.0622	1.7724	3.7534	3.0788	1.7711	2.5508		3.7294	4.2951
H17	2.6916	2.1564	1.0913	4.1055	4.7326	1.7800	3.4513	2.7297	4.6931	4.3435	2.5034	3.7290	3.7270	3.0766	4.2951	3.7294		1.7798
H18	2.6916	2.1564	1.0913	4.1055	4.7326	1.7800	2.7297	3.4513	4.3435	4.6931	3.7290	2.5034	3.0766	3.7270	3.7294	4.2951	1.7798

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	108.227	S1	C2	C7	111.137
S1	C2	C8	111.137	S1	C4	H5	109.213
S1	C4	H9	111.373	S1	C4	H10	111.373
C2	S1	C4	112.399	C2	C3	H6	109.877
C2	C3	H17	109.351	C2	C3	H18	109.351
C2	C7	H12	109.308	C2	C7	H13	109.903
C2	C7	H15	110.353	C2	C8	H11	109.308
C2	C8	H14	109.903	C2	C8	H16	110.353
C3	C2	C7	108.767	C3	C2	C8	108.767
H5	C4	H9	108.129	H5	C4	H10	108.129
H6	C3	H17	109.495	H6	C3	H18	109.495
C7	C2	C8	108.748	H9	C4	H10	108.516
H11	C8	H14	109.723	H11	C8	H16	108.829
H12	C7	H13	109.723	H12	C7	H15	108.829
H13	C7	H15	108.706	H14	C8	H16	108.706
H17	C3	H18	109.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.101
2	C	0.006
3	C	-0.289
4	C	-0.294
5	H	0.119
6	H	0.092
7	C	-0.280
8	C	-0.280
9	H	0.107
10	H	0.107
11	H	0.109
12	H	0.109
13	H	0.094
14	H	0.094
15	H	0.098
16	H	0.098
17	H	0.105
18	H	0.105

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

	x	y	z	Total
	1.447	0.641	0.000	1.582
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.201	-2.563	0.000
y	-2.563	-44.910	0.000
z	0.000	0.000	-48.362

Traceless
	x	y	z
x	-1.565	-2.563	0.000
y	-2.563	3.371	0.000
z	0.000	0.000	-1.806

Polar
3z²-r²	-3.612
x²-y²	-3.291
xy	-2.563
xz	0.000
yz	0.000

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

	x	y	z
x	11.613	-0.516	0.000
y	-0.516	13.737	0.000
z	0.000	0.000	10.555

<r²> (average value of r²) Å²

<r²>	224.029
(<r²>)^1/2	14.968

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

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