CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-595.881715
Energy at 298.15K	-595.894321
Nuclear repulsion energy	290.202860

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3065	8.04
2	A'	3117	2998	44.36
3	A'	3072	2955	26.28
4	A'	3064	2948	43.46
5	A'	3041	2925	46.85
6	A'	3038	2922	11.05
7	A'	3023	2908	18.16
8	A'	1558	1499	6.50
9	A'	1545	1486	1.55
10	A'	1538	1480	1.09
11	A'	1530	1471	0.06
12	A'	1523	1465	15.87
13	A'	1463	1408	2.42
14	A'	1412	1358	3.33
15	A'	1397	1344	4.06
16	A'	1370	1318	8.70
17	A'	1289	1240	22.99
18	A'	1145	1101	4.66
19	A'	1079	1038	1.77
20	A'	1039	1000	3.17
21	A'	1001	963	7.43
22	A'	916	881	1.05
23	A'	713	686	6.66
24	A'	667	641	1.94
25	A'	422	406	0.66
26	A'	309	297	1.18
27	A'	226	217	0.01
28	A'	114	109	1.32
29	A"	3168	3047	16.07
30	A"	3126	3007	62.12
31	A"	3113	2994	41.04
32	A"	3082	2965	12.25
33	A"	3052	2936	5.58
34	A"	1546	1487	7.96
35	A"	1516	1459	12.27
36	A"	1353	1302	0.16
37	A"	1333	1283	0.24
38	A"	1262	1214	0.20
39	A"	1099	1057	0.27
40	A"	994	956	6.34
41	A"	953	916	0.88
42	A"	822	791	0.02
43	A"	766	737	5.81
44	A"	246	237	0.02
45	A"	156	150	0.59
46	A"	126	122	0.01
47	A"	91	87	0.93
48	A"	53	51	0.82

Unscaled Zero Point Vibrational Energy (zpe) 35825.7 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34464.3 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 B3LYP/6-31G

A	B	C
0.35118	0.03046	0.02879

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-3.039	-1.925	0.000
C2	-2.278	-0.590	0.000
C3	2.464	2.055	0.000
S4	1.879	0.260	0.000
C5	0.000	0.558	0.000
C6	-0.747	-0.778	0.000
H7	3.555	2.026	0.000
H8	-4.124	-1.765	0.000
H9	-2.788	-2.522	0.886
H10	-2.788	-2.522	-0.886
H11	-2.571	0.000	0.881
H12	-2.571	0.000	-0.881
H13	2.111	2.569	0.897
H14	2.111	2.569	-0.897
H15	-0.452	-1.363	-0.882
H16	-0.452	-1.363	0.882
H17	-0.246	1.147	-0.890
H18	-0.246	1.147	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5372	6.7919	5.3819	3.9249	2.5632	7.6870	1.0960	1.0971	1.0971	2.1685	2.1685	6.8944	6.8944	2.7908	2.7908	4.2465	4.2465
C2	1.5372		5.4299	4.2431	2.5510	1.5423	6.3923	2.1880	2.1860	2.1860	1.0998	1.0998	5.4818	5.4818	2.1703	2.1703	2.8174	2.8174
C3	6.7919	5.4299		1.8881	2.8831	4.2823	1.0911	7.6152	7.0230	7.0230	5.5091	5.5091	1.0922	1.0922	4.5785	4.5785	2.9935	2.9935
S4	5.3819	4.2431	1.8881		1.9026	2.8240	2.4342	6.3350	5.5053	5.5053	4.5439	4.5439	2.4882	2.4882	2.9738	2.9738	2.4688	2.4688
C5	3.9249	2.5510	2.8831	1.9026		1.5307	3.8457	4.7330	4.2482	4.2482	2.7744	2.7744	3.0506	3.0506	2.1614	2.1614	1.0952	1.0952
C6	2.5632	1.5423	4.2823	2.8240	1.5307		5.1348	3.5176	2.8272	2.8272	2.1696	2.1696	4.4920	4.4920	1.0986	1.0986	2.1790	2.1790
H7	7.6870	6.3923	1.0911	2.4342	3.8457	5.1348		8.5630	7.8549	7.8549	6.5118	6.5118	1.7841	1.7841	5.3208	5.3208	4.0012	4.0012
H8	1.0960	2.1880	7.6152	6.3350	4.7330	3.5176	8.5630		1.7720	1.7720	2.5104	2.5104	7.6462	7.6462	3.7974	3.7974	4.9303	4.9303
H9	1.0971	2.1860	7.0230	5.5053	4.2482	2.8272	7.8549	1.7720		1.7715	2.5317	3.0869	7.0659	7.2873	3.1506	2.6083	4.8040	4.4637
H10	1.0971	2.1860	7.0230	5.5053	4.2482	2.8272	7.8549	1.7720	1.7715		3.0869	2.5317	7.2873	7.0659	2.6083	3.1506	4.4637	4.8040
H11	2.1685	1.0998	5.5091	4.5439	2.7744	2.1696	6.5118	2.5104	2.5317	3.0869		1.7611	5.3408	5.6288	3.0749	2.5200	3.1395	2.5925
H12	2.1685	1.0998	5.5091	4.5439	2.7744	2.1696	6.5118	2.5104	3.0869	2.5317	1.7611		5.6288	5.3408	2.5200	3.0749	2.5925	3.1395
H13	6.8944	5.4818	1.0922	2.4882	3.0506	4.4920	1.7841	7.6462	7.0659	7.2873	5.3408	5.6288		1.7936	5.0193	4.6937	3.2822	2.7531
H14	6.8944	5.4818	1.0922	2.4882	3.0506	4.4920	1.7841	7.6462	7.2873	7.0659	5.6288	5.3408	1.7936		4.6937	5.0193	2.7531	3.2822
H15	2.7908	2.1703	4.5785	2.9738	2.1614	1.0986	5.3208	3.7974	3.1506	2.6083	3.0749	2.5200	5.0193	4.6937		1.7631	2.5182	3.0790
H16	2.7908	2.1703	4.5785	2.9738	2.1614	1.0986	5.3208	3.7974	2.6083	3.1506	2.5200	3.0749	4.6937	5.0193	1.7631		3.0790	2.5182
H17	4.2465	2.8174	2.9935	2.4688	1.0952	2.1790	4.0012	4.9303	4.8040	4.4637	3.1395	2.5925	3.2822	2.7531	2.5182	3.0790		1.7804
H18	4.2465	2.8174	2.9935	2.4688	1.0952	2.1790	4.0012	4.9303	4.4637	4.8040	2.5925	3.1395	2.7531	3.2822	3.0790	2.5182	1.7804

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	112.682	C1	C2	H11	109.525
C1	C2	H12	109.525	C2	C1	H8	111.286
C2	C1	H9	111.059	C2	C1	H10	111.059
C2	C6	C5	112.225	C2	C6	H15	109.386
C2	C6	H16	109.386	C3	S4	C5	99.027
S4	C3	H7	106.495	S4	C3	H13	110.331
S4	C3	H14	110.331	S4	C5	C6	110.205
S4	C5	H17	107.822	S4	C5	H18	107.822
C5	C6	H15	109.484	C5	C6	H16	109.484
C6	C2	H11	109.262	C6	C2	H12	109.262
C6	C5	H17	111.067	C6	C5	H18	111.067
H7	C3	H13	109.607	H7	C3	H14	109.607
H8	C1	H9	107.799	H8	C1	H10	107.799
H9	C1	H10	107.675	H11	C2	H12	106.387
H13	C3	H14	110.390	H15	C6	H16	106.723
H17	C5	H18	108.740

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	C	-0.238
3	C	-0.617
4	S	0.178
5	C	-0.466
6	C	-0.233
7	H	0.178
8	H	0.133
9	H	0.135
10	H	0.135
11	H	0.126
12	H	0.126
13	H	0.170
14	H	0.170
15	H	0.144
16	H	0.144
17	H	0.160
18	H	0.160

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

	x	y	z	Total
	-1.311	1.488	0.000	1.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.936	3.977	0.000
y	3.977	-44.418	0.000
z	0.000	0.000	-48.226

Traceless
	x	y	z
x	-1.614	3.977	0.000
y	3.977	3.662	0.000
z	0.000	0.000	-2.049

Polar
3z²-r²	-4.098
x²-y²	-3.517
xy	3.977
xz	0.000
yz	0.000

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

	x	y	z
x	12.905	1.951	0.000
y	1.951	10.701	0.000
z	0.000	0.000	8.287

<r²> (average value of r²) Å²

<r²>	383.561
(<r²>)^1/2	19.585

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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