CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-589.150624
Energy at 298.15K	-589.163090
Nuclear repulsion energy	294.196107

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3099	1.48
2	A'	3497	3088	0.80
3	A'	3369	2975	7.22
4	A'	3361	2968	0.01
5	A'	3337	2946	2.45
6	A'	3324	2935	4.10
7	A'	3305	2918	4.64
8	A'	1698	1499	3.06
9	A'	1690	1492	0.66
10	A'	1688	1491	6.76
11	A'	1676	1480	0.71
12	A'	1666	1471	1.32
13	A'	1577	1392	0.42
14	A'	1549	1368	0.72
15	A'	1542	1361	7.17
16	A'	1466	1294	0.84
17	A'	1365	1205	20.87
18	A'	1220	1077	0.66
19	A'	1167	1030	0.42
20	A'	1131	999	1.48
21	A'	1082	955	7.79
22	A'	986	871	2.53
23	A'	901	796	0.20
24	A'	863	762	0.39
25	A'	437	386	0.44
26	A'	329	291	0.18
27	A'	258	228	0.23
28	A'	121	107	0.29
29	A"	3511	3100	2.76
30	A"	3480	3073	5.12
31	A"	3465	3060	0.71
32	A"	3464	3059	3.81
33	A"	3431	3030	5.96
34	A"	1685	1488	4.02
35	A"	1671	1475	5.22
36	A"	1436	1268	0.01
37	A"	1411	1246	0.00
38	A"	1343	1185	0.13
39	A"	1176	1038	0.15
40	A"	1070	945	1.42
41	A"	1005	888	0.50
42	A"	855	755	0.29
43	A"	785	693	7.95
44	A"	235	207	0.03
45	A"	174	154	0.32
46	A"	123	109	0.01
47	A"	93	82	0.29
48	A"	57	51	0.18

Unscaled Zero Point Vibrational Energy (zpe) 39290.9 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 34693.8 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 B1B95/STO-3G

A	B	C
0.35560	0.03148	0.02973

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.789	-2.229	0.000
C2	-2.167	-0.815	0.000
C3	2.134	2.249	0.000
S4	1.819	0.467	0.000
C5	0.000	0.565	0.000
C6	-0.618	-0.855	0.000
H7	3.220	2.408	0.000
H8	-3.885	-2.170	0.000
H9	-2.474	-2.791	0.889
H10	-2.474	-2.791	-0.889
H11	-2.515	-0.261	0.886
H12	-2.515	-0.261	-0.886
H13	1.719	2.746	0.890
H14	1.719	2.746	-0.890
H15	-0.268	-1.408	-0.886
H16	-0.268	-1.408	0.886
H17	-0.357	1.115	-0.887
H18	-0.357	1.115	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5443	6.6543	5.3378	3.9469	2.5686	7.5892	1.0981	1.0980	1.0980	2.1749	2.1749	6.7712	6.7712	2.7946	2.7946	4.2284	4.2284
C2	1.5443		5.2807	4.1867	2.5689	1.5497	6.2772	2.1881	2.1885	2.1885	1.1013	1.1013	5.3449	5.3449	2.1776	2.1776	2.7906	2.7906
C3	6.6543	5.2807		1.8098	2.7186	4.1485	1.0975	7.4669	6.8867	6.8867	5.3572	5.3572	1.1002	1.1002	4.4644	4.4644	2.8769	2.8769
S4	5.3378	4.1867	1.8098		1.8211	2.7722	2.3937	6.2837	5.4620	5.4620	4.4829	4.4829	2.4481	2.4481	2.9423	2.9423	2.4372	2.4372
C5	3.9469	2.5689	2.7186	1.8211		1.5485	3.7100	4.7509	4.2628	4.2628	2.7916	2.7916	2.9159	2.9159	2.1791	2.1791	1.1032	1.1032
C6	2.5686	1.5497	4.1485	2.7722	1.5485		5.0374	3.5218	2.8254	2.8254	2.1766	2.1766	4.3838	4.3838	1.1013	1.1013	2.1766	2.1766
H7	7.5892	6.2772	1.0975	2.3937	3.7100	5.0374		8.4518	7.7614	7.7614	6.3873	6.3873	1.7774	1.7774	5.2453	5.2453	3.9052	3.9052
H8	1.0981	2.1881	7.4669	6.2837	4.7509	3.5218	8.4518		1.7796	1.7796	2.5109	2.5109	7.5070	7.5070	3.8008	3.8008	4.9015	4.9015
H9	1.0980	2.1885	6.8867	5.4620	4.2628	2.8254	7.7614	1.7796		1.7783	2.5300	3.0907	6.9450	7.1692	3.1512	2.6035	4.7848	4.4430
H10	1.0980	2.1885	6.8867	5.4620	4.2628	2.8254	7.7614	1.7796	1.7783		3.0907	2.5300	7.1692	6.9450	2.6035	3.1512	4.4430	4.7848
H11	2.1749	1.1013	5.3572	4.4829	2.7916	2.1766	6.3873	2.5109	2.5300	3.0907		1.7722	5.1929	5.4882	3.0828	2.5223	3.1136	2.5596
H12	2.1749	1.1013	5.3572	4.4829	2.7916	2.1766	6.3873	2.5109	3.0907	2.5300	1.7722		5.4882	5.1929	2.5223	3.0828	2.5596	3.1136
H13	6.7712	5.3449	1.1002	2.4481	2.9159	4.3838	1.7774	7.5070	6.9450	7.1692	5.1929	5.4882		1.7798	4.9351	4.6043	3.1817	2.6395
H14	6.7712	5.3449	1.1002	2.4481	2.9159	4.3838	1.7774	7.5070	7.1692	6.9450	5.4882	5.1929	1.7798		4.6043	4.9351	2.6395	3.1817
H15	2.7946	2.1776	4.4644	2.9423	2.1791	1.1013	5.2453	3.8008	3.1512	2.6035	3.0828	2.5223	4.9351	4.6043		1.7727	2.5247	3.0851
H16	2.7946	2.1776	4.4644	2.9423	2.1791	1.1013	5.2453	3.8008	2.6035	3.1512	2.5223	3.0828	4.6043	4.9351	1.7727		3.0851	2.5247
H17	4.2284	2.7906	2.8769	2.4372	1.1032	2.1766	3.9052	4.9015	4.7848	4.4430	3.1136	2.5596	3.1817	2.6395	2.5247	3.0851		1.7734
H18	4.2284	2.7906	2.8769	2.4372	1.1032	2.1766	3.9052	4.9015	4.4430	4.7848	2.5596	3.1136	2.6395	3.1817	3.0851	2.5247	1.7734

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	112.237	C1	C2	H11	109.450
C1	C2	H12	109.450	C2	C1	H8	110.667
C2	C1	H9	110.707	C2	C1	H10	110.707
C2	C6	C5	112.019	C2	C6	H15	109.282
C2	C6	H16	109.282	C3	S4	C5	96.962
S4	C3	H7	108.339	S4	C3	H13	112.240
S4	C3	H14	112.240	S4	C5	C6	110.449
S4	C5	H17	110.486	S4	C5	H18	110.486
C5	C6	H15	109.479	C5	C6	H16	109.479
C6	C2	H11	109.212	C6	C2	H12	109.212
C6	C5	H17	109.180	C6	C5	H18	109.180
H7	C3	H13	107.944	H7	C3	H14	107.944
H8	C1	H9	108.258	H8	C1	H10	108.258
H9	C1	H10	108.148	H11	C2	H12	107.146
H13	C3	H14	107.966	H15	C6	H16	107.179
H17	C5	H18	106.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.134
3	C	-0.315
4	S	0.138
5	C	-0.219
6	C	-0.138
7	H	0.084
8	H	0.076
9	H	0.075
10	H	0.075
11	H	0.071
12	H	0.071
13	H	0.077
14	H	0.077
15	H	0.074
16	H	0.074
17	H	0.072
18	H	0.072

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

	x	y	z	Total
	-0.641	0.614	0.000	0.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.101	1.209	0.000
y	1.209	-41.859	0.000
z	0.000	0.000	-43.352

Traceless
	x	y	z
x	-1.496	1.209	0.000
y	1.209	1.868	0.000
z	0.000	0.000	-0.372

Polar
3z²-r²	-0.745
x²-y²	-2.243
xy	1.209
xz	0.000
yz	0.000

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

	x	y	z
x	6.274	1.192	0.000
y	1.192	5.658	0.000
z	0.000	0.000	3.911

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/STO-3G

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: B1B95/STO-3G

States and conformations

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