CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-595.955686
Energy at 298.15K	-595.968336
Nuclear repulsion energy	293.930789

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3019	9.04
2	A'	3114	2983	40.77
3	A'	3053	2925	30.34
4	A'	3045	2917	78.95
5	A'	3043	2915	28.29
6	A'	3035	2908	0.30
7	A'	3026	2899	10.52
8	A'	1542	1477	2.91
9	A'	1529	1465	0.95
10	A'	1519	1455	0.44
11	A'	1517	1453	1.62
12	A'	1512	1449	13.12
13	A'	1442	1381	1.24
14	A'	1417	1358	3.93
15	A'	1390	1332	7.56
16	A'	1357	1300	5.57
17	A'	1271	1218	24.25
18	A'	1134	1086	2.37
19	A'	1070	1025	1.05
20	A'	1034	991	1.94
21	A'	991	950	6.00
22	A'	908	870	0.70
23	A'	757	725	2.62
24	A'	713	683	1.95
25	A'	421	403	0.54
26	A'	312	299	0.65
27	A'	235	225	0.00
28	A'	116	111	0.96
29	A"	3129	2998	14.24
30	A"	3110	2979	73.48
31	A"	3094	2964	36.24
32	A"	3071	2942	2.46
33	A"	3052	2923	4.93
34	A"	1530	1466	6.07
35	A"	1499	1436	8.12
36	A"	1348	1291	0.24
37	A"	1322	1267	0.30
38	A"	1246	1193	0.15
39	A"	1093	1047	0.58
40	A"	990	948	4.46
41	A"	937	897	0.78
42	A"	803	770	0.02
43	A"	748	716	4.12
44	A"	250	239	0.02
45	A"	179	171	0.48
46	A"	128	123	0.03
47	A"	93	89	0.77
48	A"	54	51	0.81

Unscaled Zero Point Vibrational Energy (zpe) 35663.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34165.8 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 B3LYPultrafine/6-31G*

A	B	C
0.36599	0.03120	0.02954

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.909	-2.068	0.000
C2	-2.216	-0.701	0.000
C3	2.321	2.127	0.000
S4	1.828	0.369	0.000
C5	0.000	0.561	0.000
C6	-0.684	-0.809	0.000
H7	3.414	2.155	0.000
H8	-3.999	-1.962	0.000
H9	-2.630	-2.653	0.885
H10	-2.630	-2.653	-0.885
H11	-2.540	-0.126	0.879
H12	-2.540	-0.126	-0.879
H13	1.957	2.643	0.894
H14	1.957	2.643	-0.894
H15	-0.357	-1.379	-0.880
H16	-0.357	-1.379	0.880
H17	-0.296	1.135	-0.887
H18	-0.296	1.135	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		1.5321	6.7044	5.3263	3.9203	2.5559	7.6030	1.0958	1.0968	1.0968	2.1631	2.1631	6.8311	6.8311	2.7855	2.7855	4.2272	4.2272
C2	1.5321		5.3466	4.1829	2.5501	1.5355	6.3130	2.1838	2.1827	2.1827	1.0991	1.0991	5.4219	5.4219	2.1654	2.1654	2.8007	2.8007
C3	6.7044	5.3466		1.8264	2.8003	4.2016	1.0933	7.5279	6.9390	6.9390	5.4296	5.4296	1.0947	1.0947	4.4990	4.4990	2.9362	2.9362
S4	5.3263	4.1829	1.8264		1.8378	2.7743	2.3887	6.2757	5.4577	5.4577	4.4826	4.4826	2.4471	2.4471	2.9329	2.9329	2.4256	2.4256
C5	3.9203	2.5501	2.8003	1.8378		1.5310	3.7679	4.7283	4.2461	4.2461	2.7741	2.7741	2.9942	2.9942	2.1597	2.1597	1.0971	1.0971
C6	2.5559	1.5355	4.2016	2.7743	1.5310		5.0576	3.5098	2.8232	2.8232	2.1638	2.1638	4.4374	4.4374	1.0984	1.0984	2.1715	2.1715
H7	7.6030	6.3130	1.0933	2.3887	3.7679	5.0576		8.4796	7.7737	7.7737	6.4363	6.4363	1.7781	1.7781	5.2424	5.2424	3.9486	3.9486
H8	1.0958	2.1838	7.5279	6.2757	4.7283	3.5098	8.4796		1.7707	1.7707	2.5044	2.5044	7.5816	7.5816	3.7920	3.7920	4.9082	4.9082
H9	1.0968	2.1827	6.9390	5.4577	4.2461	2.8232	7.7737	1.7707		1.7696	2.5288	3.0830	7.0064	7.2287	3.1471	2.6058	4.7891	4.4494
H10	1.0968	2.1827	6.9390	5.4577	4.2461	2.8232	7.7737	1.7707	1.7696		3.0830	2.5288	7.2287	7.0064	2.6058	3.1471	4.4494	4.7891
H11	2.1631	1.0991	5.4296	4.4826	2.7741	2.1638	6.4363	2.5044	2.5288	3.0830		1.7574	5.2811	5.5708	3.0705	2.5170	3.1213	2.5740
H12	2.1631	1.0991	5.4296	4.4826	2.7741	2.1638	6.4363	2.5044	3.0830	2.5288	1.7574		5.5708	5.2811	2.5170	3.0705	2.5740	3.1213
H13	6.8311	5.4219	1.0947	2.4471	2.9942	4.4374	1.7781	7.5816	7.0064	7.2287	5.2811	5.5708		1.7884	4.9677	4.6401	3.2437	2.7111
H14	6.8311	5.4219	1.0947	2.4471	2.9942	4.4374	1.7781	7.5816	7.2287	7.0064	5.5708	5.2811	1.7884		4.6401	4.9677	2.7111	3.2437
H15	2.7855	2.1654	4.4990	2.9329	2.1597	1.0984	5.2424	3.7920	3.1471	2.6058	3.0705	2.5170	4.9677	4.6401		1.7598	2.5147	3.0732
H16	2.7855	2.1654	4.4990	2.9329	2.1597	1.0984	5.2424	3.7920	2.6058	3.1471	2.5170	3.0705	4.6401	4.9677	1.7598		3.0732	2.5147
H17	4.2272	2.8007	2.9362	2.4256	1.0971	2.1715	3.9486	4.9082	4.7891	4.4494	3.1213	2.5740	3.2437	2.7111	2.5147	3.0732		1.7735
H18	4.2272	2.8007	2.9362	2.4256	1.0971	2.1715	3.9486	4.9082	4.4494	4.7891	2.5740	3.1213	2.7111	3.2437	3.0732	2.5147	1.7735

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	112.858	C1	C2	H11	109.487
C1	C2	H12	109.487	C2	C1	H8	111.323
C2	C1	H9	111.177	C2	C1	H10	111.177
C2	C6	C5	112.533	C2	C6	H15	109.484
C2	C6	H16	109.484	C3	S4	C5	99.681
S4	C3	H7	107.115	S4	C3	H13	111.328
S4	C3	H14	111.328	S4	C5	C6	110.553
S4	C5	H17	108.847	S4	C5	H18	108.847
C5	C6	H15	109.341	C5	C6	H16	109.341
C6	C2	H11	109.314	C6	C2	H12	109.314
C6	C5	H17	110.340	C6	C5	H18	110.340
H7	C3	H13	108.714	H7	C3	H14	108.714
H8	C1	H9	107.716	H8	C1	H10	107.716
H9	C1	H10	107.552	H11	C2	H12	106.158
H13	C3	H14	109.546	H15	C6	H16	106.475
H17	C5	H18	107.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.442
2	C	-0.250
3	C	-0.583
4	S	0.083
5	C	-0.398
6	C	-0.261
7	H	0.182
8	H	0.144
9	H	0.145
10	H	0.145
11	H	0.133
12	H	0.133
13	H	0.174
14	H	0.174
15	H	0.149
16	H	0.149
17	H	0.161
18	H	0.161

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

	x	y	z	Total
	-1.177	1.251	0.000	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.667	3.241	0.000
y	3.241	-44.173	0.000
z	0.000	0.000	-47.874

Traceless
	x	y	z
x	-1.644	3.241	0.000
y	3.241	3.598	0.000
z	0.000	0.000	-1.954

Polar
3z²-r²	-3.908
x²-y²	-3.495
xy	3.241
xz	0.000
yz	0.000

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

	x	y	z
x	12.514	1.985	0.000
y	1.985	10.850	0.000
z	0.000	0.000	8.491

<r²> (average value of r²) Å²

<r²>	374.899
(<r²>)^1/2	19.362

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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