CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-593.823304
Energy at 298.15K	-593.835847
HF Energy	-593.823304
Nuclear repulsion energy	297.286285

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 SVWN/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3049	2.66
2	A'	3068	3023	22.38
3	A'	2975	2931	31.28
4	A'	2973	2929	26.29
5	A'	2965	2921	59.82
6	A'	2954	2910	0.24
7	A'	2947	2903	21.89
8	A'	1443	1421	12.03
9	A'	1430	1408	2.39
10	A'	1422	1401	0.37
11	A'	1416	1395	2.65
12	A'	1411	1390	17.13
13	A'	1354	1334	10.78
14	A'	1343	1323	3.67
15	A'	1305	1285	0.25
16	A'	1273	1254	8.23
17	A'	1190	1172	9.03
18	A'	1107	1090	4.07
19	A'	1084	1068	0.79
20	A'	1049	1033	0.33
21	A'	946	932	9.76
22	A'	888	875	2.52
23	A'	786	774	0.51
24	A'	735	724	2.36
25	A'	413	407	0.43
26	A'	312	308	0.55
27	A'	230	226	0.01
28	A'	111	109	1.06
29	A"	3058	3013	5.30
30	A"	3055	3009	30.65
31	A"	3019	2974	39.66
32	A"	2998	2954	0.14
33	A"	2986	2942	3.47
34	A"	1431	1410	13.78
35	A"	1397	1376	15.01
36	A"	1270	1252	0.66
37	A"	1245	1226	0.21
38	A"	1173	1155	0.23
39	A"	1030	1014	0.47
40	A"	939	925	5.29
41	A"	890	877	1.07
42	A"	771	759	0.02
43	A"	724	713	5.62
44	A"	248	244	0.02
45	A"	176	173	0.57
46	A"	128	126	0.02
47	A"	90	89	0.60
48	A"	56	55	0.85

Unscaled Zero Point Vibrational Energy (zpe) 34452.5 cm^-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 33939.2 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 SVWN/6-31+G**

A	B	C
0.36736	0.03227	0.03052

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	-2.514	0.000
C2	-1.916	-1.033	0.000
C3	1.769	2.251	0.000
S4	1.514	0.749	0.000
C5	0.000	0.589	0.000
C6	-0.397	-0.889	0.000
H7	2.846	2.453	0.000
H8	-3.392	-2.614	0.000
H9	-1.895	-3.012	0.868
H10	-1.895	-3.012	-0.868
H11	-2.325	-0.564	0.898
H12	-2.325	-0.564	-0.898
H13	1.334	2.729	0.911
H14	1.334	2.729	-0.911
H15	0.013	-1.356	-0.901
H16	0.013	-1.356	0.901
H17	-0.434	1.076	-0.876
H18	-0.434	1.076	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5300	6.2675	5.0209	3.8636	2.5041	7.1531	1.0947	1.0799	1.0799	2.1466	2.1466	6.4448	6.4448	2.7399	2.7399	4.1409	4.1409
C2	1.5300		4.9367	3.8658	2.5107	1.5261	5.9016	2.1625	2.1606	2.1606	1.0927	1.0927	5.0544	5.0544	2.1529	2.1529	2.7231	2.7231
C3	6.2675	4.9367		1.5237	2.4276	3.8146	1.0951	7.0929	6.4720	6.4720	5.0500	5.0500	1.1168	1.1168	4.1126	4.1126	2.6461	2.6461
S4	5.0209	3.8658	1.5237		1.5228	2.5169	2.1624	5.9482	5.1504	5.1504	4.1564	4.1564	2.1867	2.1867	2.7386	2.7386	2.1609	2.1609
C5	3.8636	2.5107	2.4276	1.5228		1.5302	3.4018	4.6653	4.1610	4.1610	2.7468	2.7468	2.6810	2.6810	2.1441	2.1441	1.0921	1.0921
C6	2.5041	1.5261	3.8146	2.5169	1.5302		4.6562	3.4565	2.7401	2.7401	2.1521	2.1521	4.1124	4.1124	1.0943	1.0943	2.1517	2.1517
H7	7.1531	5.9016	1.0951	2.1624	3.4018	4.6562		8.0363	7.2869	7.2869	6.0541	6.0541	1.7863	1.7863	4.8322	4.8322	3.6630	3.6630
H8	1.0947	2.1625	7.0929	5.9482	4.6653	3.4565	8.0363		1.7749	1.7749	2.4788	2.4788	7.1910	7.1910	3.7394	3.7394	4.8100	4.8100
H9	1.0799	2.1606	6.4720	5.1504	4.1610	2.7401	7.2869	1.7749		1.7363	2.4851	3.0486	6.5869	6.8228	3.0839	2.5264	4.6788	4.3416
H10	1.0799	2.1606	6.4720	5.1504	4.1610	2.7401	7.2869	1.7749	1.7363		3.0486	2.4851	6.8228	6.5869	2.5264	3.0839	4.3416	4.6788
H11	2.1466	1.0927	5.0500	4.1564	2.7468	2.1521	6.0541	2.4788	2.4851	3.0486		1.7959	4.9232	5.2449	3.0544	2.4688	3.0688	2.5042
H12	2.1466	1.0927	5.0500	4.1564	2.7468	2.1521	6.0541	2.4788	3.0486	2.4851	1.7959		5.2449	4.9232	2.4688	3.0544	2.5042	3.0688
H13	6.4448	5.0544	1.1168	2.1867	2.6810	4.1124	1.7863	7.1910	6.5869	6.8228	4.9232	5.2449		1.8218	4.6602	4.2938	3.0082	2.4202
H14	6.4448	5.0544	1.1168	2.1867	2.6810	4.1124	1.7863	7.1910	6.8228	6.5869	5.2449	4.9232	1.8218		4.2938	4.6602	2.4202	3.0082
H15	2.7399	2.1529	4.1126	2.7386	2.1441	1.0943	4.8322	3.7394	3.0839	2.5264	3.0544	2.4688	4.6602	4.2938		1.8011	2.4736	3.0454
H16	2.7399	2.1529	4.1126	2.7386	2.1441	1.0943	4.8322	3.7394	2.5264	3.0839	2.4688	3.0544	4.2938	4.6602	1.8011		3.0454	2.4736
H17	4.1409	2.7231	2.6461	2.1609	1.0921	2.1517	3.6630	4.8100	4.6788	4.3416	3.0688	2.5042	3.0082	2.4202	2.4736	3.0454		1.7521
H18	4.1409	2.7231	2.6461	2.1609	1.0921	2.1517	3.6630	4.8100	4.3416	4.6788	2.5042	3.0688	2.4202	3.0082	3.0454	2.4736	1.7521

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	110.045	C1	C2	H11	108.717
C1	C2	H12	108.717	C2	C1	H8	109.845
C2	C1	H9	110.564	C2	C1	H10	110.564
C2	C6	C5	110.469	C2	C6	H15	109.387
C2	C6	H16	109.387	C3	S4	C5	105.663
S4	C3	H7	110.250	S4	C3	H13	110.874
S4	C3	H14	110.874	S4	C5	C6	111.056
S4	C5	H17	110.368	S4	C5	H18	110.368
C5	C6	H15	108.416	C5	C6	H16	108.416
C6	C2	H11	109.417	C6	C2	H12	109.417
C6	C5	H17	109.135	C6	C5	H18	109.135
H7	C3	H13	107.717	H7	C3	H14	107.717
H8	C1	H9	109.404	H8	C1	H10	109.404
H9	C1	H10	107.007	H11	C2	H12	110.516
H13	C3	H14	109.302	H15	C6	H16	110.756
H17	C5	H18	106.667

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.706
2	C	-0.231
3	C	-0.674
4	S	0.127
5	C	-0.499
6	C	-0.379
7	H	0.216
8	H	0.185
9	H	0.186
10	H	0.186
11	H	0.180
12	H	0.180
13	H	0.212
14	H	0.212
15	H	0.196
16	H	0.196
17	H	0.206
18	H	0.206

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

	x	y	z	Total
	-1.174	1.270	0.000	1.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.514	3.466	0.000
y	3.466	-45.322	0.000
z	0.000	0.000	-48.874

Traceless
	x	y	z
x	-1.416	3.466	0.000
y	3.466	3.372	0.000
z	0.000	0.000	-1.956

Polar
3z²-r²	-3.911
x²-y²	-3.192
xy	3.466
xz	0.000
yz	0.000

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

	x	y	z
x	14.115	1.955	0.000
y	1.955	12.844	0.000
z	0.000	0.000	10.320

<r²> (average value of r²) Å²

<r²>	365.045
(<r²>)^1/2	19.106

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

using model chemistry: SVWN/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

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

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

States and conformations

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