CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-595.723250
Energy at 298.15K	-595.735662
Nuclear repulsion energy	287.388450

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3082	10.62
2	A'	3036	3013	48.98
3	A'	2994	2971	29.13
4	A'	2983	2961	47.86
5	A'	2964	2941	51.83
6	A'	2960	2937	10.49
7	A'	2944	2921	18.22
8	A'	1521	1510	4.24
9	A'	1507	1496	1.15
10	A'	1499	1488	0.98
11	A'	1490	1479	0.20
12	A'	1485	1473	14.15
13	A'	1424	1413	1.20
14	A'	1366	1355	3.12
15	A'	1351	1341	6.23
16	A'	1329	1319	7.16
17	A'	1247	1238	30.02
18	A'	1107	1099	4.32
19	A'	1034	1026	2.39
20	A'	999	991	3.73
21	A'	965	957	5.96
22	A'	884	878	0.65
23	A'	670	665	7.43
24	A'	626	621	2.06
25	A'	409	406	0.74
26	A'	295	293	1.29
27	A'	217	216	0.02
28	A'	110	109	1.26
29	A"	3086	3062	19.85
30	A"	3045	3021	77.83
31	A"	3033	3010	38.30
32	A"	3000	2978	12.83
33	A"	2971	2948	5.85
34	A"	1509	1497	6.69
35	A"	1478	1467	10.13
36	A"	1316	1306	0.13
37	A"	1296	1286	0.24
38	A"	1226	1216	0.22
39	A"	1063	1055	0.30
40	A"	959	952	6.91
41	A"	924	917	0.67
42	A"	800	794	0.02
43	A"	748	743	5.53
44	A"	243	241	0.02
45	A"	154	153	0.53
46	A"	125	124	0.00
47	A"	89	88	0.88
48	A"	53	53	0.73

Unscaled Zero Point Vibrational Energy (zpe) 34819.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 34554.7 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 BLYP/6-31G

A	B	C
0.34333	0.02987	0.02822

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-3.085	-1.915	0.000
C2	-2.306	-0.576	0.000
C3	2.506	2.058	0.000
S4	1.903	0.243	0.000
C5	0.000	0.562	0.000
C6	-0.764	-0.777	0.000
H7	3.603	2.016	0.000
H8	-4.175	-1.743	0.000
H9	-2.839	-2.518	0.892
H10	-2.839	-2.518	-0.892
H11	-2.597	0.021	0.887
H12	-2.597	0.021	-0.887
H13	2.153	2.575	0.904
H14	2.153	2.575	-0.904
H15	-0.472	-1.369	-0.888
H16	-0.472	-1.369	0.888
H17	-0.237	1.158	-0.898
H18	-0.237	1.158	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		1.5493	6.8587	5.4352	3.9565	2.5854	7.7581	1.1036	1.1047	1.1047	2.1844	2.1844	6.9582	6.9582	2.8136	2.8136	4.2849	4.2849
C2	1.5493		5.4854	4.2883	2.5716	1.5556	6.4528	2.2037	2.2028	2.2028	1.1075	1.1075	5.5343	5.5343	2.1868	2.1868	2.8448	2.8448
C3	6.8587	5.4854		1.9127	2.9182	4.3274	1.0985	7.6866	7.0920	7.0920	5.5650	5.5650	1.0997	1.0997	4.6257	4.6257	3.0226	3.0226
S4	5.4352	4.2883	1.9127		1.9299	2.8553	2.4566	6.3948	5.5590	5.5590	4.5918	4.5918	2.5143	2.5143	3.0045	3.0045	2.4944	2.4944
C5	3.9565	2.5716	2.9182	1.9299		1.5416	3.8856	4.7694	4.2826	4.2826	2.7967	2.7967	3.0831	3.0831	2.1770	2.1770	1.1028	1.1028
C6	2.5854	1.5556	4.3274	2.8553	1.5416		5.1838	3.5458	2.8516	2.8516	2.1868	2.1868	4.5346	4.5346	1.1062	1.1062	2.1969	2.1969
H7	7.7581	6.4528	1.0985	2.4566	3.8856	5.1838		8.6393	7.9279	7.9279	6.5731	6.5731	1.7984	1.7984	5.3715	5.3715	4.0357	4.0357
H8	1.1036	2.2037	7.6866	6.3948	4.7694	3.5458	8.6393		1.7843	1.7843	2.5278	2.5278	7.7144	7.7144	3.8268	3.8268	4.9732	4.9732
H9	1.1047	2.2028	7.0920	5.5590	4.2826	2.8516	7.9279	1.7843		1.7836	2.5505	3.1094	7.1315	7.3541	3.1763	2.6309	4.8459	4.5035
H10	1.1047	2.2028	7.0920	5.5590	4.2826	2.8516	7.9279	1.7843	1.7836		3.1094	2.5505	7.3541	7.1315	2.6309	3.1763	4.5035	4.8459
H11	2.1844	1.1075	5.5650	4.5918	2.7967	2.1868	6.5731	2.5278	2.5505	3.1094		1.7737	5.3928	5.6823	3.0975	2.5388	3.1695	2.6195
H12	2.1844	1.1075	5.5650	4.5918	2.7967	2.1868	6.5731	2.5278	3.1094	2.5505	1.7737		5.6823	5.3928	2.5388	3.0975	2.6195	3.1695
H13	6.9582	5.5343	1.0997	2.5143	3.0831	4.5346	1.7984	7.7144	7.1315	7.3541	5.3928	5.6823		1.8078	5.0653	4.7379	3.3113	2.7784
H14	6.9582	5.5343	1.0997	2.5143	3.0831	4.5346	1.7984	7.7144	7.3541	7.1315	5.6823	5.3928	1.8078		4.7379	5.0653	2.7784	3.3113
H15	2.8136	2.1868	4.6257	3.0045	2.1770	1.1062	5.3715	3.8268	3.1763	2.6309	3.0975	2.5388	5.0653	4.7379		1.7756	2.5374	3.1026
H16	2.8136	2.1868	4.6257	3.0045	2.1770	1.1062	5.3715	3.8268	2.6309	3.1763	2.5388	3.0975	4.7379	5.0653	1.7756		3.1026	2.5374
H17	4.2849	2.8448	3.0226	2.4944	1.1028	2.1969	4.0357	4.9732	4.8459	4.5035	3.1695	2.6195	3.3113	2.7784	2.5374	3.1026		1.7951
H18	4.2849	2.8448	3.0226	2.4944	1.1028	2.1969	4.0357	4.9732	4.5035	4.8459	2.6195	3.1695	2.7784	3.3113	3.1026	2.5374	1.7951

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	112.750	C1	C2	H11	109.491
C1	C2	H12	109.491	C2	C1	H8	111.228
C2	C1	H9	111.088	C2	C1	H10	111.088
C2	C6	C5	112.259	C2	C6	H15	109.321
C2	C6	H16	109.321	C3	S4	C5	98.827
S4	C3	H7	106.162	S4	C3	H13	110.220
S4	C3	H14	110.220	S4	C5	C6	110.172
S4	C5	H17	107.516	S4	C5	H18	107.516
C5	C6	H15	109.514	C5	C6	H16	109.514
C6	C2	H11	109.249	C6	C2	H12	109.249
C6	C5	H17	111.272	C6	C5	H18	111.272
H7	C3	H13	109.795	H7	C3	H14	109.795
H8	C1	H9	107.804	H8	C1	H10	107.804
H9	C1	H10	107.665	H11	C2	H12	106.410
H13	C3	H14	110.556	H15	C6	H16	106.757
H17	C5	H18	108.946

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.365
2	C	-0.202
3	C	-0.562
4	S	0.146
5	C	-0.416
6	C	-0.197
7	H	0.163
8	H	0.118
9	H	0.121
10	H	0.121
11	H	0.110
12	H	0.110
13	H	0.156
14	H	0.156
15	H	0.127
16	H	0.127
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	-1.299	1.447	0.000	1.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.895	3.967	0.000
y	3.967	-44.516	0.000
z	0.000	0.000	-48.376

Traceless
	x	y	z
x	-1.449	3.967	0.000
y	3.967	3.619	0.000
z	0.000	0.000	-2.170

Polar
3z²-r²	-4.341
x²-y²	-3.379
xy	3.967
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>	390.634
(<r²>)^1/2	19.764

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

using model chemistry: BLYP/6-31G

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: BLYP/6-31G

States and conformations

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