CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-595.492830
Energy at 298.15K	-595.505346
Nuclear repulsion energy	293.279835

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3064	5.22
2	A'	3052	3035	29.64
3	A'	2967	2950	36.72
4	A'	2962	2944	17.69
5	A'	2960	2943	74.68
6	A'	2950	2933	9.17
7	A'	2948	2931	11.25
8	A'	1435	1426	3.78
9	A'	1422	1414	0.60
10	A'	1413	1405	0.82
11	A'	1408	1399	0.01
12	A'	1401	1392	12.01
13	A'	1349	1341	1.22
14	A'	1335	1327	4.79
15	A'	1282	1275	3.61
16	A'	1266	1258	5.10
17	A'	1181	1175	22.30
18	A'	1090	1083	1.29
19	A'	1057	1051	0.74
20	A'	1019	1014	0.13
21	A'	934	929	6.02
22	A'	879	874	0.71
23	A'	746	742	2.10
24	A'	703	699	2.66
25	A'	409	407	0.38
26	A'	305	303	0.45
27	A'	229	227	0.00
28	A'	112	112	0.77
29	A"	3050	3032	9.52
30	A"	3045	3027	44.92
31	A"	3015	2998	51.13
32	A"	2994	2977	0.00
33	A"	2981	2963	3.73
34	A"	1420	1412	6.57
35	A"	1387	1379	7.28
36	A"	1276	1269	0.29
37	A"	1249	1241	0.17
38	A"	1173	1166	0.31
39	A"	1024	1018	0.42
40	A"	928	922	4.64
41	A"	886	881	0.43
42	A"	769	765	0.00
43	A"	727	723	4.84
44	A"	250	249	0.03
45	A"	177	176	0.56
46	A"	129	129	0.01
47	A"	91	91	0.59
48	A"	57	57	0.51

Unscaled Zero Point Vibrational Energy (zpe) 34261.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34062.8 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 PBEPBE/cc-pVDZ

A	B	C
0.36157	0.03121	0.02955

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.901	-2.077	0.000
C2	-2.214	-0.708	0.000
C3	2.308	2.134	0.000
S4	1.829	0.372	0.000
C5	0.000	0.562	0.000
C6	-0.682	-0.807	0.000
H7	3.414	2.166	0.000
H8	-4.005	-1.978	0.000
H9	-2.617	-2.670	0.894
H10	-2.617	-2.670	-0.894
H11	-2.544	-0.124	0.888
H12	-2.544	-0.124	-0.888
H13	1.935	2.652	0.907
H14	1.935	2.652	-0.907
H15	-0.346	-1.385	-0.890
H16	-0.346	-1.385	0.890
H17	-0.297	1.147	-0.898
H18	-0.297	1.147	0.898

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5311	6.6974	5.3262	3.9217	2.5564	7.6076	1.1086	1.1102	1.1102	2.1745	2.1745	6.8238	6.8238	2.7925	2.7925	4.2402	4.2402
C2	1.5311		5.3404	4.1848	2.5526	1.5351	6.3192	2.1959	2.1934	2.1934	1.1130	1.1130	5.4151	5.4151	2.1767	2.1767	2.8149	2.8149
C3	6.6974	5.3404		1.8254	2.7918	4.1936	1.1068	7.5339	6.9373	6.9373	5.4240	5.4240	1.1092	1.1092	4.4957	4.4957	2.9264	2.9264
S4	5.3262	4.1848	1.8254		1.8389	2.7742	2.3936	6.2899	5.4608	5.4608	4.4894	4.4894	2.4560	2.4560	2.9340	2.9340	2.4347	2.4347
C5	3.9217	2.5526	2.7918	1.8389		1.5299	3.7717	4.7430	4.2540	4.2540	2.7802	2.7802	2.9886	2.9886	2.1684	2.1684	1.1122	1.1122
C6	2.5564	1.5351	4.1936	2.7742	1.5299		5.0611	3.5235	2.8309	2.8309	2.1727	2.1727	4.4312	4.4312	1.1126	1.1126	2.1850	2.1850
H7	7.6076	6.3192	1.1068	2.3936	3.7717	5.0611		8.4980	7.7817	7.7817	6.4439	6.4439	1.8021	1.8021	5.2473	5.2473	3.9516	3.9516
H8	1.1086	2.1959	7.5339	6.2899	4.7430	3.5235	8.4980		1.7904	1.7904	2.5226	2.5226	7.5857	7.5857	3.8123	3.8123	4.9321	4.9321
H9	1.1102	2.1934	6.9373	5.4608	4.2540	2.8309	7.7817	1.7904		1.7883	2.5470	3.1087	7.0030	7.2308	3.1609	2.6095	4.8130	4.4668
H10	1.1102	2.1934	6.9373	5.4608	4.2540	2.8309	7.7817	1.7904	1.7883		3.1087	2.5470	7.2308	7.0030	2.6095	3.1609	4.4668	4.8130
H11	2.1745	1.1130	5.4240	4.4894	2.7802	2.1727	6.4439	2.5226	2.5470	3.1087		1.7764	5.2689	5.5662	3.0950	2.5334	3.1391	2.5813
H12	2.1745	1.1130	5.4240	4.4894	2.7802	2.1727	6.4439	2.5226	3.1087	2.5470	1.7764		5.5662	5.2689	2.5334	3.0950	2.5813	3.1391
H13	6.8238	5.4151	1.1092	2.4560	2.9886	4.4312	1.8021	7.5857	7.0030	7.2308	5.2689	5.5662		1.8136	4.9723	4.6364	3.2408	2.6916
H14	6.8238	5.4151	1.1092	2.4560	2.9886	4.4312	1.8021	7.5857	7.2308	7.0030	5.5662	5.2689	1.8136		4.6364	4.9723	2.6916	3.2408
H15	2.7925	2.1767	4.4957	2.9340	2.1684	1.1126	5.2473	3.8123	3.1609	2.6095	3.0950	2.5334	4.9723	4.6364		1.7794	2.5322	3.0998
H16	2.7925	2.1767	4.4957	2.9340	2.1684	1.1126	5.2473	3.8123	2.6095	3.1609	2.5334	3.0950	4.6364	4.9723	1.7794		3.0998	2.5322
H17	4.2402	2.8149	2.9264	2.4347	1.1122	2.1850	3.9516	4.9321	4.8130	4.4668	3.1391	2.5813	3.2408	2.6916	2.5322	3.0998		1.7964
H18	4.2402	2.8149	2.9264	2.4347	1.1122	2.1850	3.9516	4.9321	4.4668	4.8130	2.5813	3.1391	2.6916	3.2408	3.0998	2.5322	1.7964

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.968	C1	C2	H11	109.639
C1	C2	H12	109.639	C2	C1	H8	111.578
C2	C1	H9	111.282	C2	C1	H10	111.282
C2	C6	C5	112.777	C2	C6	H15	109.560
C2	C6	H16	109.560	C3	S4	C5	99.258
S4	C3	H7	106.861	S4	C3	H13	111.280
S4	C3	H14	111.280	S4	C5	C6	110.532
S4	C5	H17	108.664	S4	C5	H18	108.664
C5	C6	H15	109.268	C5	C6	H16	109.268
C6	C2	H11	109.232	C6	C2	H12	109.232
C6	C5	H17	110.585	C6	C5	H18	110.585
H7	C3	H13	108.822	H7	C3	H14	108.822
H8	C1	H9	107.595	H8	C1	H10	107.595
H9	C1	H10	107.298	H11	C2	H12	105.885
H13	C3	H14	109.680	H15	C6	H16	106.192
H17	C5	H18	107.730

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.048
2	C	-0.077
3	C	-0.155
4	S	-0.066
5	C	-0.132
6	C	-0.033
7	H	0.067
8	H	0.028
9	H	0.033
10	H	0.033
11	H	0.023
12	H	0.023
13	H	0.065
14	H	0.065
15	H	0.034
16	H	0.034
17	H	0.053
18	H	0.053

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

	x	y	z	Total
	-1.030	1.063	0.000	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.523	2.921	0.000
y	2.921	-44.808	0.000
z	0.000	0.000	-48.045

Traceless
	x	y	z
x	-1.096	2.921	0.000
y	2.921	2.976	0.000
z	0.000	0.000	-1.879

Polar
3z²-r²	-3.758
x²-y²	-2.715
xy	2.921
xz	0.000
yz	0.000

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

	x	y	z
x	13.694	2.410	0.000
y	2.410	12.108	0.000
z	0.000	0.000	8.841

<r²> (average value of r²) Å²

<r²>	375.290
(<r²>)^1/2	19.372

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)

using model chemistry: PBEPBE/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 (Butane, 1-(methylthio)-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)