CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-593.821616
Energy at 298.15K	-593.834190
Nuclear repulsion energy	298.282766

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3041	1.94
2	A'	3069	3020	17.91
3	A'	2975	2928	25.74
4	A'	2970	2923	16.64
5	A'	2963	2915	45.14
6	A'	2951	2904	0.09
7	A'	2943	2896	16.63
8	A'	1438	1415	6.64
9	A'	1423	1400	1.38
10	A'	1410	1388	0.32
11	A'	1406	1383	3.02
12	A'	1401	1378	12.18
13	A'	1343	1321	6.82
14	A'	1336	1315	2.16
15	A'	1281	1260	0.68
16	A'	1264	1243	5.02
17	A'	1175	1157	12.64
18	A'	1107	1089	2.68
19	A'	1086	1069	0.59
20	A'	1051	1034	0.08
21	A'	936	921	9.12
22	A'	886	872	1.61
23	A'	794	781	0.62
24	A'	741	729	2.48
25	A'	409	403	0.23
26	A'	311	306	0.42
27	A'	227	224	0.03
28	A'	109	107	1.01
29	A"	3057	3008	4.05
30	A"	3054	3005	24.77
31	A"	3015	2967	33.10
32	A"	2994	2946	0.17
33	A"	2981	2934	3.04
34	A"	1423	1400	9.17
35	A"	1388	1366	9.76
36	A"	1269	1249	0.38
37	A"	1242	1223	0.17
38	A"	1174	1155	0.27
39	A"	1019	1003	0.39
40	A"	929	914	5.03
41	A"	882	868	0.88
42	A"	764	752	0.00
43	A"	720	708	6.28
44	A"	251	247	0.01
45	A"	188	185	0.48
46	A"	135	133	0.04
47	A"	92	90	0.96
48	A"	61	60	0.74

Unscaled Zero Point Vibrational Energy (zpe) 34367.5 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 33817.6 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/6-31G(2df,p)

A	B	C
0.36926	0.03253	0.03077

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.817	-2.074	0.000
C2	-2.164	-0.714	0.000
C3	2.229	2.116	0.000
S4	1.787	0.382	0.000
C5	0.000	0.558	0.000
C6	-0.655	-0.799	0.000
H7	3.328	2.179	0.000
H8	-3.917	-2.007	0.000
H9	-2.517	-2.657	0.888
H10	-2.517	-2.657	-0.888
H11	-2.495	-0.132	0.882
H12	-2.495	-0.132	-0.882
H13	1.848	2.626	0.900
H14	1.848	2.626	-0.900
H15	-0.314	-1.373	-0.883
H16	-0.314	-1.373	0.883
H17	-0.307	1.137	-0.892
H18	-0.307	1.137	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5093	6.5589	5.2185	3.8555	2.5100	7.4731	1.1017	1.1039	1.1039	2.1573	2.1573	6.6829	6.6829	2.7458	2.7458	4.1723	4.1723
C2	1.5093		5.2253	4.1003	2.5099	1.5113	6.2068	2.1783	2.1661	2.1661	1.1073	1.1073	5.2968	5.2968	2.1540	2.1540	2.7692	2.7692
C3	6.5589	5.2253		1.7893	2.7194	4.1006	1.1004	7.4005	6.7897	6.7897	5.3057	5.3057	1.1028	1.1028	4.4065	4.4065	2.8614	2.8614
S4	5.2185	4.1003	1.7893		1.7961	2.7129	2.3669	6.1840	5.3437	5.3437	4.4026	4.4026	2.4186	2.4186	2.8764	2.8764	2.3989	2.3989
C5	3.8555	2.5099	2.7194	1.7961		1.5071	3.7015	4.6819	4.1792	4.1792	2.7351	2.7351	2.9155	2.9155	2.1468	2.1468	1.1072	1.1072
C6	2.5100	1.5113	4.1006	2.7129	1.5071		4.9730	3.4781	2.7767	2.7767	2.1469	2.1469	4.3364	4.3364	1.1076	1.1076	2.1602	2.1602
H7	7.4731	6.2068	1.1004	2.3669	3.7015	4.9730		8.3668	7.6382	7.6382	6.3266	6.3266	1.7890	1.7890	5.1629	5.1629	3.8852	3.8852
H8	1.1017	2.1783	7.4005	6.1840	4.6819	3.4781	8.3668		1.7804	1.7804	2.5128	2.5128	7.4500	7.4500	3.7636	3.7636	4.8693	4.8693
H9	1.1039	2.1661	6.7897	5.3437	4.1792	2.7767	7.6382	1.7804		1.7761	2.5254	3.0841	6.8532	7.0827	3.1055	2.5507	4.7384	4.3912
H10	1.1039	2.1661	6.7897	5.3437	4.1792	2.7767	7.6382	1.7804	1.7761		3.0841	2.5254	7.0827	6.8532	2.5507	3.1055	4.3912	4.7384
H11	2.1573	1.1073	5.3057	4.4026	2.7351	2.1469	6.3266	2.5128	2.5254	3.0841		1.7646	5.1448	5.4448	3.0688	2.5099	3.0899	2.5295
H12	2.1573	1.1073	5.3057	4.4026	2.7351	2.1469	6.3266	2.5128	3.0841	2.5254	1.7646		5.4448	5.1448	2.5099	3.0688	2.5295	3.0899
H13	6.6829	5.2968	1.1028	2.4186	2.9155	4.3364	1.7890	7.4500	6.8532	7.0827	5.1448	5.4448		1.8009	4.8831	4.5456	3.1741	2.6193
H14	6.6829	5.2968	1.1028	2.4186	2.9155	4.3364	1.7890	7.4500	7.0827	6.8532	5.4448	5.1448	1.8009		4.5456	4.8831	2.6193	3.1741
H15	2.7458	2.1540	4.4065	2.8764	2.1468	1.1076	5.1629	3.7636	3.1055	2.5507	3.0688	2.5099	4.8831	4.5456		1.7670	2.5103	3.0749
H16	2.7458	2.1540	4.4065	2.8764	2.1468	1.1076	5.1629	3.7636	2.5507	3.1055	2.5099	3.0688	4.5456	4.8831	1.7670		3.0749	2.5103
H17	4.1723	2.7692	2.8614	2.3989	1.1072	2.1602	3.8852	4.8693	4.7384	4.3912	3.0899	2.5295	3.1741	2.6193	2.5103	3.0749		1.7848
H18	4.1723	2.7692	2.8614	2.3989	1.1072	2.1602	3.8852	4.8693	4.3912	4.7384	2.5295	3.0899	2.6193	3.1741	3.0749	2.5103	1.7848

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	112.393	C1	C2	H11	110.116
C1	C2	H12	110.116	C2	C1	H8	112.139
C2	C1	H9	111.027	C2	C1	H10	111.027
C2	C6	C5	112.517	C2	C6	H15	109.707
C2	C6	H16	109.707	C3	S4	C5	98.657
S4	C3	H7	107.583	S4	C3	H13	111.271
S4	C3	H14	111.271	S4	C5	C6	110.124
S4	C5	H17	109.117	S4	C5	H18	109.117
C5	C6	H15	109.434	C5	C6	H16	109.434
C6	C2	H11	109.172	C6	C2	H12	109.172
C6	C5	H17	110.506	C6	C5	H18	110.506
H7	C3	H13	108.579	H7	C3	H14	108.579
H8	C1	H9	107.652	H8	C1	H10	107.652
H9	C1	H10	107.122	H11	C2	H12	105.644
H13	C3	H14	109.466	H15	C6	H16	105.820
H17	C5	H18	107.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.482
2	C	-0.239
3	C	-0.465
4	S	-0.159
5	C	-0.234
6	C	-0.221
7	H	0.182
8	H	0.147
9	H	0.149
10	H	0.149
11	H	0.129
12	H	0.129
13	H	0.169
14	H	0.169
15	H	0.143
16	H	0.143
17	H	0.145
18	H	0.145

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

	x	y	z	Total
	-1.152	1.214	0.000	1.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.316	3.187	0.000
y	3.187	-43.864	0.000
z	0.000	0.000	-47.516

Traceless
	x	y	z
x	-1.625	3.187	0.000
y	3.187	3.552	0.000
z	0.000	0.000	-1.926

Polar
3z²-r²	-3.853
x²-y²	-3.451
xy	3.187
xz	0.000
yz	0.000

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

	x	y	z
x	13.250	2.152	0.000
y	2.152	11.736	0.000
z	0.000	0.000	9.197

<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/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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