CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-593.801626
Energy at 298.15K	-593.814220
Nuclear repulsion energy	297.394655

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3041	2.83
2	A'	3075	3018	21.63
3	A'	2984	2929	25.82
4	A'	2982	2927	23.78
5	A'	2972	2916	49.73
6	A'	2960	2905	0.07
7	A'	2955	2899	17.81
8	A'	1472	1445	8.00
9	A'	1458	1431	1.70
10	A'	1448	1421	0.09
11	A'	1445	1418	3.54
12	A'	1439	1412	16.40
13	A'	1377	1352	7.76
14	A'	1364	1338	4.09
15	A'	1328	1303	0.36
16	A'	1291	1267	7.23
17	A'	1203	1181	11.08
18	A'	1119	1098	4.10
19	A'	1091	1070	0.79
20	A'	1057	1038	0.48
21	A'	960	942	12.26
22	A'	897	881	2.47
23	A'	789	774	0.80
24	A'	740	726	2.57
25	A'	413	406	0.35
26	A'	313	307	0.54
27	A'	229	225	0.01
28	A'	111	109	1.11
29	A"	3065	3007	6.57
30	A"	3061	3004	30.55
31	A"	3024	2968	40.41
32	A"	3003	2947	0.18
33	A"	2991	2935	3.94
34	A"	1459	1432	11.03
35	A"	1427	1400	13.85
36	A"	1288	1264	0.42
37	A"	1263	1239	0.26
38	A"	1191	1168	0.36
39	A"	1045	1026	0.97
40	A"	955	937	7.70
41	A"	901	884	1.32
42	A"	779	764	0.03
43	A"	732	718	7.22
44	A"	255	250	0.01
45	A"	184	180	0.57
46	A"	133	130	0.02
47	A"	95	93	0.86
48	A"	59	58	0.81

Unscaled Zero Point Vibrational Energy (zpe) 34738.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34088.8 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 LSDA/6-31G*

A	B	C
0.36704	0.03233	0.03057

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.836	-2.063	0.000
C2	-2.174	-0.705	0.000
C3	2.249	2.113	0.000
S4	1.797	0.372	0.000
C5	0.000	0.557	0.000
C6	-0.663	-0.799	0.000
H7	3.349	2.172	0.000
H8	-3.937	-1.986	0.000
H9	-2.541	-2.648	0.889
H10	-2.541	-2.648	-0.889
H11	-2.503	-0.123	0.884
H12	-2.503	-0.123	-0.884
H13	1.872	2.629	0.900
H14	1.872	2.629	-0.900
H15	-0.326	-1.374	-0.885
H16	-0.326	-1.374	0.885
H17	-0.309	1.136	-0.893
H18	-0.309	1.136	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5109	6.5793	5.2337	3.8609	2.5139	7.4956	1.1031	1.1050	1.1050	2.1579	2.1579	6.7068	6.7068	2.7491	2.7491	4.1733	4.1733
C2	1.5109		5.2434	4.1138	2.5133	1.5134	6.2266	2.1795	2.1685	2.1685	1.1084	1.1084	5.3184	5.3184	2.1552	2.1552	2.7683	2.7683
C3	6.5793	5.2434		1.7983	2.7342	4.1175	1.1016	7.4200	6.8114	6.8114	5.3246	5.3246	1.1042	1.1042	4.4240	4.4240	2.8795	2.8795
S4	5.2337	4.1138	1.7983		1.8063	2.7243	2.3767	6.1994	5.3599	5.3599	4.4172	4.4172	2.4308	2.4308	2.8880	2.8880	2.4113	2.4113
C5	3.8609	2.5133	2.7342	1.8063		1.5092	3.7177	4.6866	4.1857	4.1857	2.7398	2.7398	2.9334	2.9334	2.1494	2.1494	1.1083	1.1083
C6	2.5139	1.5134	4.1175	2.7243	1.5092		4.9920	3.4822	2.7816	2.7816	2.1500	2.1500	4.3568	4.3568	1.1085	1.1085	2.1601	2.1601
H7	7.4956	6.2266	1.1016	2.3767	3.7177	4.9920		8.3884	7.6624	7.6624	6.3470	6.3470	1.7890	1.7890	5.1832	5.1832	3.9048	3.9048
H8	1.1031	2.1795	7.4200	6.1994	4.6866	3.4822	8.3884		1.7824	1.7824	2.5121	2.5121	7.4727	7.4727	3.7674	3.7674	4.8689	4.8689
H9	1.1050	2.1685	6.8114	5.3599	4.1857	2.7816	7.6624	1.7824		1.7788	2.5258	3.0862	6.8785	7.1076	3.1109	2.5549	4.7412	4.3933
H10	1.1050	2.1685	6.8114	5.3599	4.1857	2.7816	7.6624	1.7824	1.7788		3.0862	2.5258	7.1076	6.8785	2.5549	3.1109	4.3933	4.7412
H11	2.1579	1.1084	5.3246	4.4172	2.7398	2.1500	6.3470	2.5121	2.5258	3.0862		1.7679	5.1675	5.4669	3.0716	2.5107	3.0913	2.5293
H12	2.1579	1.1084	5.3246	4.4172	2.7398	2.1500	6.3470	2.5121	3.0862	2.5258	1.7679		5.4669	5.1675	2.5107	3.0716	2.5293	3.0913
H13	6.7068	5.3184	1.1042	2.4308	2.9334	4.3568	1.7890	7.4727	6.8785	7.1076	5.1675	5.4669		1.8009	4.9033	4.5665	3.1937	2.6423
H14	6.7068	5.3184	1.1042	2.4308	2.9334	4.3568	1.7890	7.4727	7.1076	6.8785	5.4669	5.1675	1.8009		4.5665	4.9033	2.6423	3.1937
H15	2.7491	2.1552	4.4240	2.8880	2.1494	1.1085	5.1832	3.7674	3.1109	2.5549	3.0716	2.5107	4.9033	4.5665		1.7709	2.5101	3.0764
H16	2.7491	2.1552	4.4240	2.8880	2.1494	1.1085	5.1832	3.7674	2.5549	3.1109	2.5107	3.0716	4.5665	4.9033	1.7709		3.0764	2.5101
H17	4.1733	2.7683	2.8795	2.4113	1.1083	2.1601	3.9048	4.8689	4.7412	4.3933	3.0913	2.5293	3.1937	2.6423	2.5101	3.0764		1.7866
H18	4.1733	2.7683	2.8795	2.4113	1.1083	2.1601	3.9048	4.8689	4.3933	4.7412	2.5293	3.0913	2.6423	3.1937	3.0764	2.5101	1.7866

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	112.451	C1	C2	H11	109.988
C1	C2	H12	109.988	C2	C1	H8	112.037
C2	C1	H9	111.039	C2	C1	H10	111.039
C2	C6	C5	112.506	C2	C6	H15	109.609
C2	C6	H16	109.609	C3	S4	C5	98.671
S4	C3	H7	107.650	S4	C3	H13	111.504
S4	C3	H14	111.504	S4	C5	C6	110.187
S4	C5	H17	109.301	S4	C5	H18	109.301
C5	C6	H15	109.441	C5	C6	H16	109.441
C6	C2	H11	109.205	C6	C2	H12	109.205
C6	C5	H17	110.288	C6	C5	H18	110.288
H7	C3	H13	108.400	H7	C3	H14	108.400
H8	C1	H9	107.654	H8	C1	H10	107.654
H9	C1	H10	107.202	H11	C2	H12	105.780
H13	C3	H14	109.272	H15	C6	H16	106.027
H17	C5	H18	107.422

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.533
2	C	-0.309
3	C	-0.681
4	S	0.101
5	C	-0.461
6	C	-0.319
7	H	0.215
8	H	0.175
9	H	0.175
10	H	0.175
11	H	0.163
12	H	0.163
13	H	0.203
14	H	0.203
15	H	0.178
16	H	0.178
17	H	0.187
18	H	0.187

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

	x	y	z	Total
	-1.169	1.266	0.000	1.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.328	3.398	0.000
y	3.398	-43.856	0.000
z	0.000	0.000	-47.756

Traceless
	x	y	z
x	-1.522	3.398	0.000
y	3.398	3.687	0.000
z	0.000	0.000	-2.164

Polar
3z²-r²	-4.328
x²-y²	-3.473
xy	3.398
xz	0.000
yz	0.000

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

	x	y	z
x	12.664	1.979	0.000
y	1.979	11.153	0.000
z	0.000	0.000	8.739

<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*

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*

States and conformations

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