CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.519212
Energy at 298.15K	-595.531964
HF Energy	-595.261390
Nuclear repulsion energy	295.050753

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3026	8.41
2	A'	3154	2993	37.18
3	A'	3087	2930	26.60
4	A'	3078	2922	73.48
5	A'	3076	2920	27.72
6	A'	3069	2913	1.34
7	A'	3063	2907	8.25
8	A'	1562	1482	3.18
9	A'	1549	1470	1.07
10	A'	1540	1461	0.55
11	A'	1538	1460	1.11
12	A'	1532	1455	13.42
13	A'	1460	1386	1.60
14	A'	1436	1363	3.37
15	A'	1415	1343	7.33
16	A'	1374	1304	6.25
17	A'	1287	1221	20.03
18	A'	1150	1092	2.38
19	A'	1089	1033	1.02
20	A'	1052	999	1.70
21	A'	1010	958	6.02
22	A'	921	874	0.88
23	A'	783	743	2.10
24	A'	735	697	1.85
25	A'	427	405	0.53
26	A'	319	303	0.60
27	A'	240	227	0.00
28	A'	118	112	0.96
29	A"	3168	3007	12.74
30	A"	3150	2990	62.15
31	A"	3131	2972	39.71
32	A"	3111	2953	1.33
33	A"	3094	2937	4.21
34	A"	1550	1471	6.26
35	A"	1519	1442	8.27
36	A"	1363	1294	0.26
37	A"	1339	1271	0.34
38	A"	1264	1200	0.11
39	A"	1111	1054	0.64
40	A"	1010	958	3.96
41	A"	951	903	0.82
42	A"	815	773	0.03
43	A"	755	717	3.86
44	A"	254	241	0.02
45	A"	180	171	0.50
46	A"	130	124	0.02
47	A"	95	90	0.77
48	A"	55	52	0.80

Unscaled Zero Point Vibrational Energy (zpe) 36146.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34309.8 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 B2PLYP/6-31G*

A	B	C
0.36659	0.03150	0.02982

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	-2.530	0.000
C2	-1.918	-1.043	0.000
C3	1.769	2.262	0.000
S4	1.515	0.758	0.000
C5	0.000	0.592	0.000
C6	-0.394	-0.892	0.000
H7	2.843	2.461	0.000
H8	-3.390	-2.630	0.000
H9	-1.899	-3.025	0.865
H10	-1.899	-3.025	-0.865
H11	-2.328	-0.578	0.895
H12	-2.328	-0.578	-0.895
H13	1.337	2.738	0.907
H14	1.337	2.738	-0.907
H15	0.015	-1.357	-0.897
H16	0.015	-1.357	0.897
H17	-0.433	1.075	-0.872
H18	-0.433	1.075	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5351	6.2884	5.0388	3.8794	2.5148	7.1687	1.0915	1.0759	1.0759	2.1475	2.1475	6.4669	6.4669	2.7481	2.7481	4.1535	4.1535
C2	1.5351		4.9523	3.8774	2.5209	1.5315	5.9119	2.1643	2.1624	2.1624	1.0889	1.0889	5.0714	5.0714	2.1541	2.1541	2.7303	2.7303
C3	6.2884	4.9523		1.5250	2.4329	3.8251	1.0916	7.1101	6.4928	6.4928	5.0647	5.0647	1.1124	1.1124	4.1211	4.1211	2.6495	2.6495
S4	5.0388	3.8774	1.5250		1.5242	2.5239	2.1594	5.9618	5.1688	5.1688	4.1658	4.1658	2.1852	2.1852	2.7445	2.7445	2.1578	2.1578
C5	3.8794	2.5209	2.4329	1.5242		1.5360	3.4022	4.6772	4.1759	4.1759	2.7546	2.7546	2.6862	2.6862	2.1462	2.1462	1.0868	1.0868
C6	2.5148	1.5315	3.8251	2.5239	1.5360		4.6611	3.4634	2.7496	2.7496	2.1538	2.1538	4.1231	4.1231	1.0902	1.0902	2.1524	2.1524
H7	7.1687	5.9119	1.0916	2.1594	3.4022	4.6611		8.0481	7.3028	7.3028	6.0639	6.0639	1.7799	1.7799	4.8359	4.8359	3.6623	3.6623
H8	1.0915	2.1643	7.1101	5.9618	4.6772	3.4634	8.0481		1.7688	1.7688	2.4784	2.4784	7.2101	7.2101	3.7441	3.7441	4.8202	4.8202
H9	1.0759	2.1624	6.4928	5.1688	4.1759	2.7496	7.3028	1.7688		1.7297	2.4853	3.0450	6.6095	6.8429	3.0899	2.5384	4.6880	4.3544
H10	1.0759	2.1624	6.4928	5.1688	4.1759	2.7496	7.3028	1.7688	1.7297		3.0450	2.4853	6.8429	6.6095	2.5384	3.0899	4.3544	4.6880
H11	2.1475	1.0889	5.0647	4.1658	2.7546	2.1538	6.0639	2.4784	2.4853	3.0450		1.7896	4.9420	5.2604	3.0509	2.4691	3.0731	2.5144
H12	2.1475	1.0889	5.0647	4.1658	2.7546	2.1538	6.0639	2.4784	3.0450	2.4853	1.7896		5.2604	4.9420	2.4691	3.0509	2.5144	3.0731
H13	6.4669	5.0714	1.1124	2.1852	2.6862	4.1231	1.7799	7.2101	6.6095	6.8429	4.9420	5.2604		1.8149	4.6667	4.3036	3.0107	2.4288
H14	6.4669	5.0714	1.1124	2.1852	2.6862	4.1231	1.7799	7.2101	6.8429	6.6095	5.2604	4.9420	1.8149		4.3036	4.6667	2.4288	3.0107
H15	2.7481	2.1541	4.1211	2.7445	2.1462	1.0902	4.8359	3.7441	3.0899	2.5384	3.0509	2.4691	4.6667	4.3036		1.7944	2.4735	3.0410
H16	2.7481	2.1541	4.1211	2.7445	2.1462	1.0902	4.8359	3.7441	2.5384	3.0899	2.4691	3.0509	4.3036	4.6667	1.7944		3.0410	2.4735
H17	4.1535	2.7303	2.6495	2.1578	1.0868	2.1524	3.6623	4.8202	4.6880	4.3544	3.0731	2.5144	3.0107	2.4288	2.4735	3.0410		1.7441
H18	4.1535	2.7303	2.6495	2.1578	1.0868	2.1524	3.6623	4.8202	4.3544	4.6880	2.5144	3.0731	2.4288	3.0107	3.0410	2.4735	1.7441

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	110.188	C1	C2	H11	108.657
C1	C2	H12	108.657	C2	C1	H8	109.818
C2	C1	H9	110.594	C2	C1	H10	110.594
C2	C6	C5	110.538	C2	C6	H15	109.345
C2	C6	H16	109.345	C3	S4	C5	105.856
S4	C3	H7	110.130	S4	C3	H13	110.929
S4	C3	H14	110.929	S4	C5	C6	111.131
S4	C5	H17	110.341	S4	C5	H18	110.341
C5	C6	H15	108.421	C5	C6	H16	108.421
C6	C2	H11	109.400	C6	C2	H12	109.400
C6	C5	H17	109.098	C6	C5	H18	109.098
H7	C3	H13	107.710	H7	C3	H14	107.710
H8	C1	H9	109.391	H8	C1	H10	109.391
H9	C1	H10	107.000	H11	C2	H12	110.526
H13	C3	H14	109.323	H15	C6	H16	110.761
H17	C5	H18	106.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	C	-0.275
3	C	-0.609
4	S	0.101
5	C	-0.425
6	C	-0.289
7	H	0.189
8	H	0.153
9	H	0.152
10	H	0.152
11	H	0.144
12	H	0.144
13	H	0.180
14	H	0.180
15	H	0.160
16	H	0.160
17	H	0.170
18	H	0.170

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.186	1.880	0.000
y	1.880	10.686	0.000
z	0.000	0.000	8.417

<r²> (average value of r²) Å²

<r²>	371.989
(<r²>)^1/2	19.287

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

using model chemistry: B2PLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12S (Butane, 1-(methylthio)-)

using model chemistry: B2PLYP/6-31G*

States and conformations

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