CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-593.840075
Energy at 298.15K	-593.853167
HF Energy	-593.840075
Nuclear repulsion energy	295.974851

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	2976	13.86
2	A'	3264	2933	59.71
3	A'	3221	2894	55.66
4	A'	3219	2892	41.78
5	A'	3206	2880	34.60
6	A'	3199	2874	17.54
7	A'	3190	2867	26.99
8	A'	1657	1488	2.21
9	A'	1645	1478	0.81
10	A'	1638	1472	1.07
11	A'	1635	1469	0.62
12	A'	1631	1466	11.79
13	A'	1567	1408	1.38
14	A'	1552	1395	4.27
15	A'	1519	1365	9.61
16	A'	1480	1330	7.81
17	A'	1387	1246	23.37
18	A'	1223	1099	2.03
19	A'	1137	1022	1.62
20	A'	1107	995	2.95
21	A'	1074	965	2.14
22	A'	971	873	0.47
23	A'	836	751	3.94
24	A'	786	707	2.61
25	A'	453	407	0.56
26	A'	338	304	0.74
27	A'	256	230	0.01
28	A'	126	113	0.97
29	A"	3298	2963	18.81
30	A"	3271	2939	115.60
31	A"	3261	2930	22.71
32	A"	3238	2909	4.99
33	A"	3214	2887	5.66
34	A"	1644	1477	5.22
35	A"	1619	1454	7.64
36	A"	1457	1309	0.25
37	A"	1432	1286	0.42
38	A"	1350	1213	0.02
39	A"	1189	1068	0.31
40	A"	1078	968	1.95
41	A"	1009	906	0.57
42	A"	859	772	0.03
43	A"	793	712	2.45
44	A"	264	237	0.04
45	A"	195	175	0.54
46	A"	138	124	0.03
47	A"	101	90	0.86
48	A"	59	53	0.92

Unscaled Zero Point Vibrational Energy (zpe) 38048.4 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 34186.5 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 HF/6-31G*

A	B	C
0.37412	0.03152	0.02987

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.875	-2.088	0.000
C2	-2.196	-0.719	0.000
C3	2.290	2.136	0.000
S4	1.810	0.392	0.000
C5	0.000	0.557	0.000
C6	-0.669	-0.817	0.000
H7	3.371	2.175	0.000
H8	-3.956	-1.989	0.000
H9	-2.595	-2.664	0.877
H10	-2.595	-2.664	-0.877
H11	-2.522	-0.154	0.871
H12	-2.522	-0.154	-0.871
H13	1.923	2.642	0.884
H14	1.923	2.642	-0.884
H15	-0.341	-1.377	-0.872
H16	-0.341	-1.377	0.872
H17	-0.301	1.120	-0.877
H18	-0.301	1.120	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5283	6.6717	5.3009	3.9066	2.5461	7.5624	1.0854	1.0861	1.0861	2.1499	2.1499	6.7958	6.7958	2.7728	2.7728	4.2053	4.2053
C2	1.5283		5.3170	4.1576	2.5400	1.5307	6.2747	2.1704	2.1710	2.1710	1.0877	1.0877	5.3899	5.3899	2.1532	2.1532	2.7823	2.7823
C3	6.6717	5.3170		1.8087	2.7810	4.1796	1.0822	7.4848	6.9039	6.9039	5.3995	5.3995	1.0830	1.0830	4.4737	4.4737	2.9176	2.9176
S4	5.3009	4.1576	1.8087		1.8177	2.7579	2.3703	6.2384	5.4325	5.4325	4.4526	4.4526	2.4208	2.4208	2.9178	2.9178	2.3995	2.3995
C5	3.9066	2.5400	2.7810	1.8177		1.5280	3.7394	4.7046	4.2283	4.2283	2.7615	2.7615	2.9715	2.9715	2.1482	2.1482	1.0847	1.0847
C6	2.5461	1.5307	4.1796	2.7579	1.5280		5.0274	3.4899	2.8092	2.8092	2.1522	2.1522	4.4122	4.4122	1.0868	1.0868	2.1577	2.1577
H7	7.5624	6.2747	1.0822	2.3703	3.7394	5.0274		8.4280	7.7320	7.7320	6.3966	6.3966	1.7594	1.7594	5.2110	5.2110	3.9202	3.9202
H8	1.0854	2.1704	7.4848	6.2384	4.7046	3.4899	8.4280		1.7542	1.7542	2.4863	2.4863	7.5367	7.5367	3.7689	3.7689	4.8779	4.8779
H9	1.0861	2.1710	6.9039	5.4325	4.2283	2.8092	7.7320	1.7542		1.7542	2.5109	3.0594	6.9695	7.1886	3.1301	2.5959	4.7600	4.4251
H10	1.0861	2.1710	6.9039	5.4325	4.2283	2.8092	7.7320	1.7542	1.7542		3.0594	2.5109	7.1886	6.9695	2.5959	3.1301	4.4251	4.7600
H11	2.1499	1.0877	5.3995	4.4526	2.7615	2.1522	6.3966	2.4863	2.5109	3.0594		1.7419	5.2521	5.5376	3.0479	2.5005	3.1002	2.5606
H12	2.1499	1.0877	5.3995	4.4526	2.7615	2.1522	6.3966	2.4863	3.0594	2.5109	1.7419		5.5376	5.2521	2.5005	3.0479	2.5606	3.1002
H13	6.7958	5.3899	1.0830	2.4208	2.9715	4.4122	1.7594	7.5367	6.9695	7.1886	5.2521	5.5376		1.7685	4.9358	4.6129	3.2199	2.6956
H14	6.7958	5.3899	1.0830	2.4208	2.9715	4.4122	1.7594	7.5367	7.1886	6.9695	5.5376	5.2521	1.7685		4.6129	4.9358	2.6956	3.2199
H15	2.7728	2.1532	4.4737	2.9178	2.1482	1.0868	5.2110	3.7689	3.1301	2.5959	3.0479	2.5005	4.9358	4.6129		1.7437	2.4970	3.0484
H16	2.7728	2.1532	4.4737	2.9178	2.1482	1.0868	5.2110	3.7689	2.5959	3.1301	2.5005	3.0479	4.6129	4.9358	1.7437		3.0484	2.4970
H17	4.2053	2.7823	2.9176	2.3995	1.0847	2.1577	3.9202	4.8779	4.7600	4.4251	3.1002	2.5606	3.2199	2.6956	2.4970	3.0484		1.7535
H18	4.2053	2.7823	2.9176	2.3995	1.0847	2.1577	3.9202	4.8779	4.4251	4.7600	2.5606	3.1002	2.6956	3.2199	3.0484	2.4970	1.7535

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	112.683	C1	C2	H11	109.384
C1	C2	H12	109.384	C2	C1	H8	111.147
C2	C1	H9	111.149	C2	C1	H10	111.149
C2	C6	C5	112.285	C2	C6	H15	109.531
C2	C6	H16	109.531	C3	S4	C5	100.149
S4	C3	H7	107.481	S4	C3	H13	111.198
S4	C3	H14	111.198	S4	C5	C6	110.743
S4	C5	H17	108.896	S4	C5	H18	108.896
C5	C6	H15	109.325	C5	C6	H16	109.325
C6	C2	H11	109.400	C6	C2	H12	109.400
C6	C5	H17	110.191	C6	C5	H18	110.191
H7	C3	H13	108.701	H7	C3	H14	108.701
H8	C1	H9	107.761	H8	C1	H10	107.761
H9	C1	H10	107.709	H11	C2	H12	106.395
H13	C3	H14	109.478	H15	C6	H16	106.684
H17	C5	H18	107.858

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.480
2	C	-0.304
3	C	-0.638
4	S	0.117
5	C	-0.458
6	C	-0.321
7	H	0.198
8	H	0.164
9	H	0.160
10	H	0.160
11	H	0.157
12	H	0.157
13	H	0.187
14	H	0.187
15	H	0.174
16	H	0.174
17	H	0.183
18	H	0.183

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

	x	y	Total
	-1.245	1.311	1.808
CHELPG	-1.115	1.324	1.731
AIM	-2.452	2.417	3.443
ESP	-1.164	1.343	1.777

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.700	3.213	-0.005
y	3.213	-44.964	-0.004
z	-0.005	-0.004	-48.526

Traceless
	x	y	z
x	-1.955	3.213	-0.005
y	3.213	3.649	-0.004
z	-0.005	-0.004	-1.695

Polar
3z²-r²	-3.389
x²-y²	-3.736
xy	3.213
xz	-0.005
yz	-0.004

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

	x	y	z
x	11.734	1.726	-0.001
y	1.726	10.335	-0.001
z	-0.001	-0.001	8.290

<r²> (average value of r²) Å²

<r²>	371.547
(<r²>)^1/2	19.276

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

using model chemistry: HF/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: HF/6-31G*

States and conformations

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