CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-590.907775
Energy at 298.15K	-590.920485
Nuclear repulsion energy	296.819485

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3025	2.26
2	A'	3069	3014	18.40
3	A'	2981	2928	34.80
4	A'	2978	2924	14.28
5	A'	2972	2919	23.90
6	A'	2966	2912	0.16
7	A'	2953	2900	17.45
8	A'	1507	1480	13.24
9	A'	1492	1465	5.36
10	A'	1485	1458	11.65
11	A'	1481	1455	3.24
12	A'	1470	1444	10.95
13	A'	1399	1374	11.41
14	A'	1365	1340	2.63
15	A'	1348	1324	3.91
16	A'	1312	1289	9.62
17	A'	1236	1214	8.03
18	A'	1123	1102	8.69
19	A'	1083	1063	1.29
20	A'	1041	1022	2.69
21	A'	981	963	16.70
22	A'	906	890	2.88
23	A'	782	768	0.71
24	A'	731	718	2.40
25	A'	425	418	0.34
26	A'	319	313	0.52
27	A'	233	228	0.01
28	A'	114	112	1.12
29	A"	3059	3004	30.45
30	A"	3051	2996	7.18
31	A"	3033	2978	21.47
32	A"	3005	2951	0.59
33	A"	2993	2939	4.13
34	A"	1499	1472	14.20
35	A"	1471	1444	18.64
36	A"	1321	1297	0.35
37	A"	1298	1274	0.19
38	A"	1218	1196	0.74
39	A"	1076	1057	0.38
40	A"	980	962	12.14
41	A"	927	910	1.61
42	A"	801	786	0.02
43	A"	748	735	10.73
44	A"	255	250	0.02
45	A"	185	182	0.62
46	A"	136	133	0.03
47	A"	95	93	0.89
48	A"	60	59	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35019.7 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 34389.3 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 LSDA/3-21G*

A	B	C
0.36232	0.03229	0.03052

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.828	-2.082	0.000
C2	-2.178	-0.706	0.000
C3	2.236	2.126	0.000
S4	1.799	0.378	0.000
C5	0.000	0.564	0.000
C6	-0.658	-0.808	0.000
H7	3.337	2.200	0.000
H8	-3.930	-2.013	0.000
H9	-2.518	-2.655	0.893
H10	-2.518	-2.655	-0.893
H11	-2.502	-0.131	0.891
H12	-2.502	-0.131	-0.891
H13	1.849	2.634	0.901
H14	1.849	2.634	-0.901
H15	-0.326	-1.377	-0.892
H16	-0.326	-1.377	0.892
H17	-0.315	1.133	-0.898
H18	-0.315	1.133	0.898

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5216	6.5840	5.2399	3.8724	2.5162	7.5061	1.1038	1.1056	1.1056	2.1691	2.1691	6.7032	6.7032	2.7487	2.7487	4.1779	4.1779
C2	1.5216		5.2443	4.1217	2.5209	1.5232	6.2336	2.1855	2.1706	2.1706	1.1086	1.1086	5.3094	5.3094	2.1625	2.1625	2.7672	2.7672
C3	6.5840	5.2443		1.8019	2.7278	4.1211	1.1031	7.4260	6.8010	6.8010	5.3233	5.3233	1.1049	1.1049	4.4299	4.4299	2.8810	2.8810
S4	5.2399	4.1217	1.8019		1.8084	2.7280	2.3848	6.2072	5.3505	5.3505	4.4215	4.4215	2.4307	2.4307	2.8957	2.8957	2.4174	2.4174
C5	3.8724	2.5209	2.7278	1.8084		1.5213	3.7166	4.6989	4.1828	4.1828	2.7452	2.7452	2.9191	2.9191	2.1600	2.1600	1.1086	1.1086
C6	2.5162	1.5232	4.1211	2.7280	1.5213		5.0009	3.4864	2.7690	2.7690	2.1569	2.1569	4.3532	4.3532	1.1087	1.1087	2.1658	2.1658
H7	7.5061	6.2336	1.1031	2.3848	3.7166	5.0009		8.3995	7.6582	7.6582	6.3499	6.3499	1.7926	1.7926	5.1963	5.1963	3.9091	3.9091
H8	1.1038	2.1855	7.4260	6.2072	4.6989	3.4864	8.3995		1.7897	1.7897	2.5243	2.5243	7.4704	7.4704	3.7670	3.7670	4.8751	4.8751
H9	1.1056	2.1706	6.8010	5.3505	4.1828	2.7690	7.6582	1.7897		1.7864	2.5240	3.0906	6.8593	7.0901	3.1028	2.5378	4.7336	4.3817
H10	1.1056	2.1706	6.8010	5.3505	4.1828	2.7690	7.6582	1.7897	1.7864		3.0906	2.5240	7.0901	6.8593	2.5378	3.1028	4.3817	4.7336
H11	2.1691	1.1086	5.3233	4.4215	2.7452	2.1569	6.3499	2.5243	2.5240	3.0906		1.7811	5.1559	5.4584	3.0768	2.5079	3.0950	2.5261
H12	2.1691	1.1086	5.3233	4.4215	2.7452	2.1569	6.3499	2.5243	3.0906	2.5240	1.7811		5.4584	5.1559	2.5079	3.0768	2.5261	3.0950
H13	6.7032	5.3094	1.1049	2.4307	2.9191	4.3532	1.7926	7.4704	6.8593	7.0901	5.1559	5.4584		1.8026	4.9025	4.5627	3.1900	2.6343
H14	6.7032	5.3094	1.1049	2.4307	2.9191	4.3532	1.7926	7.4704	7.0901	6.8593	5.4584	5.1559	1.8026		4.5627	4.9025	2.6343	3.1900
H15	2.7487	2.1625	4.4299	2.8957	2.1600	1.1087	5.1963	3.7670	3.1028	2.5378	3.0768	2.5079	4.9025	4.5627		1.7838	2.5093	3.0822
H16	2.7487	2.1625	4.4299	2.8957	2.1600	1.1087	5.1963	3.7670	2.5378	3.1028	2.5079	3.0768	4.5627	4.9025	1.7838		3.0822	2.5093
H17	4.1779	2.7672	2.8810	2.4174	1.1086	2.1658	3.9091	4.8751	4.7336	4.3817	3.0950	2.5261	3.1900	2.6343	2.5093	3.0822		1.7955
H18	4.1779	2.7672	2.8810	2.4174	1.1086	2.1658	3.9091	4.8751	4.3817	4.7336	2.5261	3.0950	2.6343	3.1900	3.0822	2.5093	1.7955

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	111.453	C1	C2	H11	110.120
C1	C2	H12	110.120	C2	C1	H8	111.716
C2	C1	H9	110.414	C2	C1	H10	110.414
C2	C6	C5	111.785	C2	C6	H15	109.489
C2	C6	H16	109.489	C3	S4	C5	98.147
S4	C3	H7	107.926	S4	C3	H13	111.205
S4	C3	H14	111.205	S4	C5	C6	109.725
S4	C5	H17	109.592	S4	C5	H18	109.592
C5	C6	H15	109.425	C5	C6	H16	109.425
C6	C2	H11	109.066	C6	C2	H12	109.066
C6	C5	H17	109.879	C6	C5	H18	109.879
H7	C3	H13	108.554	H7	C3	H14	108.554
H8	C1	H9	108.199	H8	C1	H10	108.199
H9	C1	H10	107.774	H11	C2	H12	106.896
H13	C3	H14	109.314	H15	C6	H16	107.113
H17	C5	H18	108.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.626
2	C	-0.424
3	C	-0.815
4	S	0.180
5	C	-0.579
6	C	-0.428
7	H	0.249
8	H	0.214
9	H	0.214
10	H	0.214
11	H	0.211
12	H	0.211
13	H	0.236
14	H	0.236
15	H	0.226
16	H	0.226
17	H	0.229
18	H	0.229

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

	x	y	z	Total
	-1.174	1.214	0.000	1.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.409	3.383	0.000
y	3.383	-43.894	0.000
z	0.000	0.000	-47.952

Traceless
	x	y	z
x	-1.486	3.383	0.000
y	3.383	3.786	0.000
z	0.000	0.000	-2.301

Polar
3z²-r²	-4.601
x²-y²	-3.515
xy	3.383
xz	0.000
yz	0.000

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

	x	y	z
x	11.891	1.880	0.000
y	1.880	10.485	0.000
z	0.000	0.000	8.095

<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: LSDA/3-21G*

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: LSDA/3-21G*

States and conformations

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