CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-593.896712
Energy at 298.15K	-593.909823
Nuclear repulsion energy	296.043187

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	2972	18.76
2	A'	3234	2925	75.40
3	A'	3197	2891	89.73
4	A'	3196	2890	26.12
5	A'	3183	2879	34.04
6	A'	3174	2871	20.17
7	A'	3166	2864	35.80
8	A'	1644	1487	4.81
9	A'	1632	1476	0.85
10	A'	1625	1469	0.09
11	A'	1622	1467	1.70
12	A'	1619	1464	10.27
13	A'	1553	1405	2.27
14	A'	1542	1395	4.54
15	A'	1506	1362	8.48
16	A'	1471	1330	9.63
17	A'	1379	1247	24.24
18	A'	1217	1100	2.10
19	A'	1132	1023	1.59
20	A'	1101	996	2.76
21	A'	1067	965	2.71
22	A'	966	874	0.40
23	A'	826	747	4.65
24	A'	774	700	3.08
25	A'	453	410	0.52
26	A'	338	305	0.79
27	A'	256	231	0.00
28	A'	126	114	0.96
29	A"	3272	2959	24.90
30	A"	3247	2937	131.20
31	A"	3233	2924	41.90
32	A"	3211	2904	2.48
33	A"	3186	2881	5.79
34	A"	1632	1476	6.92
35	A"	1609	1455	8.30
36	A"	1455	1316	0.18
37	A"	1428	1292	0.77
38	A"	1343	1215	0.16
39	A"	1185	1071	1.72
40	A"	1071	968	4.64
41	A"	1004	908	0.97
42	A"	856	774	0.29
43	A"	789	714	3.20
44	A"	265	239	0.06
45	A"	197	179	0.51
46	A"	139	125	0.04
47	A"	99	90	0.83
48	A"	60	55	1.03

Unscaled Zero Point Vibrational Energy (zpe) 37782.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 34170.2 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 HF/6-311G*

A	B	C
0.37411	0.03153	0.02988

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.875	-2.086	0.000
C2	-2.196	-0.718	0.000
C3	2.289	2.136	0.000
S4	1.811	0.390	0.000
C5	0.000	0.556	0.000
C6	-0.670	-0.815	0.000
H7	3.369	2.175	0.000
H8	-3.956	-1.988	0.000
H9	-2.597	-2.664	0.876
H10	-2.597	-2.664	-0.876
H11	-2.523	-0.153	0.870
H12	-2.523	-0.153	-0.870
H13	1.923	2.640	0.884
H14	1.923	2.640	-0.884
H15	-0.341	-1.376	-0.871
H16	-0.341	-1.376	0.871
H17	-0.297	1.120	-0.877
H18	-0.297	1.120	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5269	6.6699	5.2999	3.9045	2.5452	7.5595	1.0851	1.0859	1.0859	2.1485	2.1485	6.7927	6.7927	2.7719	2.7719	4.2063	4.2063
C2	1.5269		5.3160	4.1575	2.5390	1.5295	6.2725	2.1702	2.1714	2.1714	1.0877	1.0877	5.3879	5.3879	2.1524	2.1524	2.7848	2.7848
C3	6.6699	5.3160		1.8096	2.7811	4.1787	1.0813	7.4836	6.9050	6.9050	5.3993	5.3993	1.0820	1.0820	4.4729	4.4729	2.9132	2.9132
S4	5.2999	4.1575	1.8096		1.8182	2.7580	2.3692	6.2379	5.4340	5.4340	4.4537	4.4537	2.4201	2.4201	2.9170	2.9170	2.3964	2.3964
C5	3.9045	2.5390	2.7811	1.8182		1.5259	3.7381	4.7034	4.2286	4.2286	2.7616	2.7616	2.9707	2.9707	2.1464	2.1464	1.0841	1.0841
C6	2.5452	1.5295	4.1787	2.7580	1.5259		5.0254	3.4892	2.8109	2.8109	2.1519	2.1519	4.4097	4.4097	1.0867	1.0867	2.1570	2.1570
H7	7.5595	6.2725	1.0813	2.3692	3.7381	5.0254		8.4256	7.7319	7.7319	6.3953	6.3953	1.7581	1.7581	5.2090	5.2090	3.9145	3.9145
H8	1.0851	2.1702	7.4836	6.2379	4.7034	3.4892	8.4256		1.7520	1.7520	2.4854	2.4854	7.5345	7.5345	3.7683	3.7683	4.8804	4.8804
H9	1.0859	2.1714	6.9050	5.4340	4.2286	2.8109	7.7319	1.7520		1.7524	2.5119	3.0592	6.9691	7.1881	3.1307	2.5980	4.7627	4.4283
H10	1.0859	2.1714	6.9050	5.4340	4.2286	2.8109	7.7319	1.7520	1.7524		3.0592	2.5119	7.1881	6.9691	2.5980	3.1307	4.4283	4.7627
H11	2.1485	1.0877	5.3993	4.4537	2.7616	2.1519	6.3953	2.4854	2.5119	3.0592		1.7400	5.2510	5.5364	3.0476	2.5015	3.1032	2.5647
H12	2.1485	1.0877	5.3993	4.4537	2.7616	2.1519	6.3953	2.4854	3.0592	2.5119	1.7400		5.5364	5.2510	2.5015	3.0476	2.5647	3.1032
H13	6.7927	5.3879	1.0820	2.4201	2.9707	4.4097	1.7581	7.5345	6.9691	7.1881	5.2510	5.5364		1.7690	4.9334	4.6106	3.2160	2.6907
H14	6.7927	5.3879	1.0820	2.4201	2.9707	4.4097	1.7581	7.5345	7.1881	6.9691	5.5364	5.2510	1.7690		4.6106	4.9334	2.6907	3.2160
H15	2.7719	2.1524	4.4729	2.9170	2.1464	1.0867	5.2090	3.7683	3.1307	2.5980	3.0476	2.5015	4.9334	4.6106		1.7416	2.4963	3.0473
H16	2.7719	2.1524	4.4729	2.9170	2.1464	1.0867	5.2090	3.7683	2.5980	3.1307	2.5015	3.0476	4.6106	4.9334	1.7416		3.0473	2.4963
H17	4.2063	2.7848	2.9132	2.3964	1.0841	2.1570	3.9145	4.8804	4.7627	4.4283	3.1032	2.5647	3.2160	2.6907	2.4963	3.0473		1.7540
H18	4.2063	2.7848	2.9132	2.3964	1.0841	2.1570	3.9145	4.8804	4.4283	4.7627	2.5647	3.1032	2.6907	3.2160	3.0473	2.4963	1.7540

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	112.761	C1	C2	H11	109.364
C1	C2	H12	109.364	C2	C1	H8	111.247
C2	C1	H9	111.292	C2	C1	H10	111.292
C2	C6	C5	112.396	C2	C6	H15	109.550
C2	C6	H16	109.550	C3	S4	C5	100.101
S4	C3	H7	107.388	S4	C3	H13	111.127
S4	C3	H14	111.127	S4	C5	C6	110.816
S4	C5	H17	108.663	S4	C5	H18	108.663
C5	C6	H15	109.328	C5	C6	H16	109.328
C6	C2	H11	109.455	C6	C2	H12	109.455
C6	C5	H17	110.319	C6	C5	H18	110.319
H7	C3	H13	108.724	H7	C3	H14	108.724
H8	C1	H9	107.615	H8	C1	H10	107.615
H9	C1	H10	107.591	H11	C2	H12	106.230
H13	C3	H14	109.664	H15	C6	H16	106.516
H17	C5	H18	107.985

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.614	-0.088	-0.188
2	C	-0.394	0.147	0.159
3	C	-0.769	0.002	-0.225
4	S	0.108	-0.326	-0.254
5	C	-0.540	-0.073	-0.307
6	C	-0.421	0.070	0.069
7	H	0.240	0.089	0.148
8	H	0.211	0.024	0.050
9	H	0.207	0.006	0.032
10	H	0.207	0.006	0.032
11	H	0.201	-0.048	-0.039
12	H	0.201	-0.048	-0.039
13	H	0.233	0.029	0.095
14	H	0.233	0.029	0.095
15	H	0.218	0.013	0.034
16	H	0.218	0.013	0.034
17	H	0.230	0.079	0.152
18	H	0.230	0.079	0.152

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

	x	y	z	Total
	-1.292	1.345	0.000	1.865
CHELPG
AIM
ESP	-1.181	1.373	0.000	1.811

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.177	3.340	0.000
y	3.340	-45.516	0.000
z	0.000	0.000	-48.931

Traceless
	x	y	z
x	-1.953	3.340	0.000
y	3.340	3.538	0.000
z	0.000	0.000	-1.584

Polar
3z²-r²	-3.169
x²-y²	-3.661
xy	3.340
xz	0.000
yz	0.000

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

	x	y	z
x	12.458	1.744	0.000
y	1.744	11.108	0.000
z	0.000	0.000	8.364

<r²> (average value of r²) Å²

<r²>	371.732
(<r²>)^1/2	19.280

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

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

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