CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-593.913767
Energy at 298.15K	-593.926860
Nuclear repulsion energy	295.931463

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2972	15.15
2	A'	3220	2926	65.01
3	A'	3180	2889	81.70
4	A'	3179	2888	20.57
5	A'	3164	2875	32.73
6	A'	3157	2868	18.49
7	A'	3149	2861	30.94
8	A'	1630	1480	4.55
9	A'	1618	1470	0.58
10	A'	1612	1465	1.18
11	A'	1608	1461	0.72
12	A'	1602	1456	9.84
13	A'	1541	1400	2.53
14	A'	1529	1389	3.86
15	A'	1488	1352	8.22
16	A'	1459	1326	8.54
17	A'	1368	1243	24.37
18	A'	1211	1100	1.81
19	A'	1130	1026	1.36
20	A'	1096	995	2.35
21	A'	1061	964	2.75
22	A'	963	875	0.38
23	A'	826	750	4.65
24	A'	774	703	2.96
25	A'	451	410	0.47
26	A'	336	306	0.75
27	A'	255	231	0.01
28	A'	126	114	0.97
29	A"	3257	2959	21.22
30	A"	3231	2935	112.27
31	A"	3218	2923	38.36
32	A"	3195	2903	3.48
33	A"	3170	2880	5.34
34	A"	1615	1467	6.47
35	A"	1589	1444	8.15
36	A"	1440	1308	0.20
37	A"	1415	1286	0.56
38	A"	1334	1212	0.17
39	A"	1174	1066	1.56
40	A"	1061	964	4.38
41	A"	997	906	0.95
42	A"	853	775	0.25
43	A"	790	718	3.06
44	A"	263	239	0.06
45	A"	191	174	0.50
46	A"	136	124	0.03
47	A"	97	88	0.78
48	A"	58	53	1.08

Unscaled Zero Point Vibrational Energy (zpe) 37543.5 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34108.3 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 HF/6-311G**

A	B	C
0.37468	0.03150	0.02985

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.880	-2.083	0.000
C2	-2.199	-0.715	0.000
C3	2.297	2.131	0.000
S4	1.811	0.388	0.000
C5	0.000	0.557	0.000
C6	-0.672	-0.814	0.000
H7	3.379	2.161	0.000
H8	-3.961	-1.981	0.000
H9	-2.601	-2.659	0.878
H10	-2.601	-2.659	-0.878
H11	-2.524	-0.150	0.872
H12	-2.524	-0.150	-0.872
H13	1.933	2.636	0.886
H14	1.933	2.636	-0.886
H15	-0.345	-1.374	-0.873
H16	-0.345	-1.374	0.873
H17	-0.296	1.120	-0.879
H18	-0.296	1.120	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5277	6.6755	5.3015	3.9068	2.5466	7.5624	1.0859	1.0868	1.0868	2.1495	2.1495	6.7988	6.7988	2.7730	2.7730	4.2081	4.2081
C2	1.5277		5.3215	4.1585	2.5405	1.5299	6.2762	2.1698	2.1706	2.1706	1.0884	1.0884	5.3939	5.3939	2.1523	2.1523	2.7861	2.7861
C3	6.6755	5.3215		1.8099	2.7849	4.1821	1.0824	7.4887	6.9073	6.9073	5.4048	5.4048	1.0831	1.0831	4.4756	4.4756	2.9189	2.9189
S4	5.3015	4.1585	1.8099		1.8184	2.7582	2.3675	6.2390	5.4329	5.4329	4.4541	4.4541	2.4198	2.4198	2.9177	2.9177	2.3969	2.3969
C5	3.9068	2.5405	2.7849	1.8184		1.5266	3.7407	4.7046	4.2284	4.2284	2.7625	2.7625	2.9744	2.9744	2.1470	2.1470	1.0850	1.0850
C6	2.5466	1.5299	4.1821	2.7582	1.5266		5.0263	3.4901	2.8101	2.8101	2.1516	2.1516	4.4132	4.4132	1.0874	1.0874	2.1571	2.1571
H7	7.5624	6.2762	1.0824	2.3675	3.7407	5.0263		8.4286	7.7310	7.7310	6.3995	6.3995	1.7613	1.7613	5.2087	5.2087	3.9197	3.9197
H8	1.0859	2.1698	7.4887	6.2390	4.7046	3.4901	8.4286		1.7554	1.7554	2.4853	2.4853	7.5401	7.5401	3.7691	3.7691	4.8810	4.8810
H9	1.0868	2.1706	6.9073	5.4329	4.2284	2.8101	7.7310	1.7554		1.7556	2.5101	3.0597	6.9715	7.1913	3.1311	2.5961	4.7626	4.4267
H10	1.0868	2.1706	6.9073	5.4329	4.2284	2.8101	7.7310	1.7554	1.7556		3.0597	2.5101	7.1913	6.9715	2.5961	3.1311	4.4267	4.7626
H11	2.1495	1.0884	5.4048	4.4541	2.7625	2.1516	6.3995	2.4853	2.5101	3.0597		1.7434	5.2569	5.5431	3.0476	2.4992	3.1055	2.5650
H12	2.1495	1.0884	5.4048	4.4541	2.7625	2.1516	6.3995	2.4853	3.0597	2.5101	1.7434		5.5431	5.2569	2.4992	3.0476	2.5650	3.1055
H13	6.7988	5.3939	1.0831	2.4198	2.9744	4.4132	1.7613	7.5401	6.9715	7.1913	5.2569	5.5431		1.7727	4.9365	4.6125	3.2227	2.6961
H14	6.7988	5.3939	1.0831	2.4198	2.9744	4.4132	1.7613	7.5401	7.1913	6.9715	5.5431	5.2569	1.7727		4.6125	4.9365	2.6961	3.2227
H15	2.7730	2.1523	4.4756	2.9177	2.1470	1.0874	5.2087	3.7691	3.1311	2.5961	3.0476	2.4992	4.9365	4.6125		1.7451	2.4946	3.0481
H16	2.7730	2.1523	4.4756	2.9177	2.1470	1.0874	5.2087	3.7691	2.5961	3.1311	2.4992	3.0476	4.6125	4.9365	1.7451		3.0481	2.4946
H17	4.2081	2.7861	2.9189	2.3969	1.0850	2.1571	3.9197	4.8810	4.7626	4.4267	3.1055	2.5650	3.2227	2.6961	2.4946	3.0481		1.7581
H18	4.2081	2.7861	2.9189	2.3969	1.0850	2.1571	3.9197	4.8810	4.4267	4.7626	2.5650	3.1055	2.6961	3.2227	3.0481	2.4946	1.7581

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	112.791	C1	C2	H11	109.349
C1	C2	H12	109.349	C2	C1	H8	111.112
C2	C1	H9	111.124	C2	C1	H10	111.124
C2	C6	C5	112.439	C2	C6	H15	109.472
C2	C6	H16	109.472	C3	S4	C5	100.273
S4	C3	H7	107.190	S4	C3	H13	111.024
S4	C3	H14	111.024	S4	C5	C6	110.793
S4	C5	H17	108.648	S4	C5	H18	108.648
C5	C6	H15	109.289	C5	C6	H16	109.289
C6	C2	H11	109.361	C6	C2	H12	109.361
C6	C5	H17	110.230	C6	C5	H18	110.230
H7	C3	H13	108.843	H7	C3	H14	108.843
H8	C1	H9	107.789	H8	C1	H10	107.789
H9	C1	H10	107.744	H11	C2	H12	106.429
H13	C3	H14	109.833	H15	C6	H16	106.713
H17	C5	H18	108.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.194
3	C	-0.391
4	S	0.050
5	C	-0.308
6	C	-0.193
7	H	0.127
8	H	0.093
9	H	0.088
10	H	0.088
11	H	0.089
12	H	0.089
13	H	0.119
14	H	0.119
15	H	0.107
16	H	0.107
17	H	0.122
18	H	0.122

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

	x	y	z	Total
	-1.286	1.341	0.000	1.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.960	3.410	0.000
y	3.410	-45.308	0.000
z	0.000	0.000	-48.837

Traceless
	x	y	z
x	-1.887	3.410	0.000
y	3.410	3.590	0.000
z	0.000	0.000	-1.703

Polar
3z²-r²	-3.405
x²-y²	-3.651
xy	3.410
xz	0.000
yz	0.000

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

	x	y	z
x	12.723	1.835	0.000
y	1.835	11.314	0.000
z	0.000	0.000	8.485

<r²> (average value of r²) Å²

<r²>	371.927
(<r²>)^1/2	19.285

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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