CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-595.492682
Energy at 298.15K	-595.505182
Nuclear repulsion energy	293.454645

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3050	6.65
2	A'	3054	3019	34.68
3	A'	2975	2941	13.48
4	A'	2973	2939	74.23
5	A'	2969	2935	58.06
6	A'	2959	2925	12.88
7	A'	2957	2923	6.12
8	A'	1464	1448	7.57
9	A'	1453	1436	1.50
10	A'	1444	1428	0.58
11	A'	1439	1422	2.33
12	A'	1434	1418	13.83
13	A'	1368	1352	3.07
14	A'	1345	1330	4.43
15	A'	1322	1307	3.68
16	A'	1288	1273	6.58
17	A'	1207	1194	17.13
18	A'	1092	1080	2.70
19	A'	1049	1037	1.00
20	A'	1012	1000	0.61
21	A'	953	943	6.84
22	A'	880	869	1.28
23	A'	747	738	1.47
24	A'	703	695	2.12
25	A'	410	405	0.64
26	A'	305	301	0.61
27	A'	230	227	0.00
28	A'	113	112	0.95
29	A"	3056	3022	8.80
30	A"	3048	3013	51.69
31	A"	3024	2989	43.47
32	A"	3003	2969	0.18
33	A"	2988	2954	4.15
34	A"	1455	1438	9.88
35	A"	1422	1406	10.80
36	A"	1289	1274	0.48
37	A"	1262	1248	0.26
38	A"	1186	1172	0.14
39	A"	1043	1031	0.42
40	A"	949	938	3.93
41	A"	899	889	0.82
42	A"	774	766	0.02
43	A"	723	715	4.32
44	A"	243	240	0.03
45	A"	176	174	0.58
46	A"	124	123	0.01
47	A"	90	89	0.68
48	A"	54	53	0.77

Unscaled Zero Point Vibrational Energy (zpe) 34517.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34124.4 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 PBEPBE/6-31+G**

A	B	C
0.36381	0.03117	0.02951

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.902	-2.082	0.000
C2	-2.215	-0.710	0.000
C3	2.311	2.136	0.000
S4	1.827	0.376	0.000
C5	0.000	0.563	0.000
C6	-0.680	-0.810	0.000
H7	3.411	2.167	0.000
H8	-4.000	-1.982	0.000
H9	-2.619	-2.670	0.890
H10	-2.619	-2.670	-0.890
H11	-2.543	-0.132	0.885
H12	-2.543	-0.132	-0.885
H13	1.944	2.655	0.901
H14	1.944	2.655	-0.901
H15	-0.349	-1.384	-0.886
H16	-0.349	-1.384	0.886
H17	-0.301	1.139	-0.894
H18	-0.301	1.139	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5341	6.7054	5.3299	3.9260	2.5596	7.6097	1.1027	1.1039	1.1039	2.1712	2.1712	6.8363	6.8363	2.7915	2.7915	4.2357	4.2357
C2	1.5341		5.3461	4.1854	2.5543	1.5375	6.3188	2.1924	2.1901	2.1901	1.1068	1.1068	5.4252	5.4252	2.1728	2.1728	2.8077	2.8077
C3	6.7054	5.3461		1.8252	2.7956	4.1987	1.1006	7.5359	6.9420	6.9420	5.4298	5.4298	1.1025	1.1025	4.4995	4.4995	2.9349	2.9349
S4	5.3299	4.1854	1.8252		1.8369	2.7743	2.3909	6.2867	5.4626	5.4626	4.4876	4.4876	2.4534	2.4534	2.9354	2.9354	2.4314	2.4314
C5	3.9260	2.5543	2.7956	1.8369		1.5324	3.7696	4.7411	4.2544	4.2544	2.7804	2.7804	2.9951	2.9951	2.1667	2.1667	1.1057	1.1057
C6	2.5596	1.5375	4.1987	2.7743	1.5324		5.0603	3.5206	2.8298	2.8298	2.1707	2.1707	4.4396	4.4396	1.1064	1.1064	2.1784	2.1784
H7	7.6097	6.3188	1.1006	2.3909	3.7696	5.0603		8.4939	7.7814	7.7814	6.4432	6.4432	1.7890	1.7890	5.2468	5.2468	3.9539	3.9539
H8	1.1027	2.1924	7.5359	6.2867	4.7411	3.5206	8.4939		1.7814	1.7814	2.5163	2.5163	7.5931	7.5931	3.8050	3.8050	4.9224	4.9224
H9	1.1039	2.1901	6.9420	5.4626	4.2544	2.8298	7.7814	1.7814		1.7806	2.5392	3.0981	7.0126	7.2378	3.1567	2.6094	4.8029	4.4592
H10	1.1039	2.1901	6.9420	5.4626	4.2544	2.8298	7.7814	1.7814	1.7806		3.0981	2.5392	7.2378	7.0126	2.6094	3.1567	4.4592	4.8029
H11	2.1712	1.1068	5.4298	4.4876	2.7804	2.1707	6.4432	2.5163	2.5392	3.0981		1.7696	5.2821	5.5758	3.0851	2.5261	3.1315	2.5772
H12	2.1712	1.1068	5.4298	4.4876	2.7804	2.1707	6.4432	2.5163	3.0981	2.5392	1.7696		5.5758	5.2821	2.5261	3.0851	2.5772	3.1315
H13	6.8363	5.4252	1.1025	2.4534	2.9951	4.4396	1.7890	7.5931	7.0126	7.2378	5.2821	5.5758		1.8021	4.9761	4.6441	3.2497	2.7089
H14	6.8363	5.4252	1.1025	2.4534	2.9951	4.4396	1.7890	7.5931	7.2378	7.0126	5.5758	5.2821	1.8021		4.6441	4.9761	2.7089	3.2497
H15	2.7915	2.1728	4.4995	2.9354	2.1667	1.1064	5.2468	3.8050	3.1567	2.6094	3.0851	2.5261	4.9761	4.6441		1.7724	2.5236	3.0883
H16	2.7915	2.1728	4.4995	2.9354	2.1667	1.1064	5.2468	3.8050	2.6094	3.1567	2.5261	3.0851	4.6441	4.9761	1.7724		3.0883	2.5236
H17	4.2357	2.8077	2.9349	2.4314	1.1057	2.1784	3.9539	4.9224	4.8029	4.4592	3.1315	2.5772	3.2497	2.7089	2.5236	3.0883		1.7881
H18	4.2357	2.8077	2.9349	2.4314	1.1057	2.1784	3.9539	4.9224	4.4592	4.8029	2.5772	3.1315	2.7089	3.2497	3.0883	2.5236	1.7881

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	112.881	C1	C2	H11	109.533
C1	C2	H12	109.533	C2	C1	H8	111.449
C2	C1	H9	111.187	C2	C1	H10	111.187
C2	C6	C5	112.620	C2	C6	H15	109.454
C2	C6	H16	109.454	C3	S4	C5	99.528
S4	C3	H7	106.989	S4	C3	H13	111.458
S4	C3	H14	111.458	S4	C5	C6	110.528
S4	C5	H17	108.885	S4	C5	H18	108.885
C5	C6	H15	109.334	C5	C6	H16	109.334
C6	C2	H11	109.263	C6	C2	H12	109.263
C6	C5	H17	110.282	C6	C5	H18	110.282
H7	C3	H13	108.593	H7	C3	H14	108.593
H8	C1	H9	107.662	H8	C1	H10	107.662
H9	C1	H10	107.505	H11	C2	H12	106.146
H13	C3	H14	109.634	H15	C6	H16	106.455
H17	C5	H18	107.916

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.690
2	C	-0.174
3	C	-0.623
4	S	0.059
5	C	-0.409
6	C	-0.343
7	H	0.199
8	H	0.169
9	H	0.171
10	H	0.171
11	H	0.166
12	H	0.166
13	H	0.196
14	H	0.196
15	H	0.181
16	H	0.181
17	H	0.192
18	H	0.192

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

	x	y	z	Total
	-1.195	1.256	0.000	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.680	3.355	0.000
y	3.355	-45.436	0.000
z	0.000	0.000	-48.906

Traceless
	x	y	z
x	-1.509	3.355	0.000
y	3.355	3.357	0.000
z	0.000	0.000	-1.848

Polar
3z²-r²	-3.696
x²-y²	-3.244
xy	3.355
xz	0.000
yz	0.000

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

	x	y	z
x	14.388	2.113	0.000
y	2.113	12.889	0.000
z	0.000	0.000	10.243

<r²> (average value of r²) Å²

<r²>	376.140
(<r²>)^1/2	19.394

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

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

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