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	-272.629487
Energy at 298.15K
HF Energy	-272.355693
Nuclear repulsion energy	248.139181

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'	3174	3013	34.30
2	A'	3153	2993	38.61
3	A'	3080	2924	48.40
4	A'	3076	2920	15.85
5	A'	3061	2905	23.42
6	A'	3024	2871	72.86
7	A'	2996	2843	36.42
8	A'	1582	1501	0.57
9	A'	1561	1482	2.49
10	A'	1555	1476	10.94
11	A'	1547	1468	0.20
12	A'	1540	1462	0.32
13	A'	1521	1443	1.10
14	A'	1466	1392	35.28
15	A'	1460	1386	3.07
16	A'	1423	1350	1.40
17	A'	1325	1257	2.37
18	A'	1250	1187	39.71
19	A'	1184	1124	132.98
20	A'	1154	1095	24.41
21	A'	1096	1040	0.51
22	A'	1056	1003	1.33
23	A'	999	948	21.04
24	A'	924	877	6.51
25	A'	496	471	1.24
26	A'	387	367	2.90
27	A'	317	301	0.77
28	A'	140	133	0.97
29	A"	3150	2990	61.43
30	A"	3127	2968	34.39
31	A"	3092	2935	7.31
32	A"	3073	2917	66.77
33	A"	3027	2873	61.02
34	A"	1550	1472	6.12
35	A"	1536	1458	4.67
36	A"	1355	1287	0.05
37	A"	1343	1274	0.02
38	A"	1282	1217	1.99
39	A"	1231	1168	6.22
40	A"	1196	1136	0.30
41	A"	977	927	0.01
42	A"	835	793	0.66
43	A"	760	721	2.49
44	A"	257	244	0.77
45	A"	237	225	2.78
46	A"	140	133	1.38
47	A"	104	98	1.28
48	A"	74	71	1.24

Unscaled Zero Point Vibrational Energy (zpe) 36945.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35068.2 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 B2PLYP/6-31G*
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	1.474	2.780	0.000
C2	1.429	1.252	0.000
C3	-1.548	-2.624	0.000
O4	-1.408	-1.219	0.000
C5	-0.050	-0.815	0.000
C6	0.000	0.704	0.000
H7	-2.617	-2.841	0.000
H8	2.503	3.149	0.000
H9	0.972	3.187	0.883
H10	0.972	3.187	-0.883
H11	1.966	0.871	0.877
H12	1.966	0.871	-0.877
H13	-1.090	-3.077	0.891
H14	-1.090	-3.077	-0.891
H15	-0.542	1.070	-0.879
H16	-0.542	1.070	0.879
H17	0.467	-1.218	-0.886
H18	0.467	-1.218	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5291	6.1912	4.9295	3.9044	2.5460	6.9517	1.0937	1.0944	1.0944	2.1582	2.1582	6.4557	6.4557	2.7863	2.7863	4.2166	4.2166
C2	1.5291		4.8867	3.7622	2.5412	1.5303	5.7546	2.1805	2.1759	2.1759	1.0971	1.0971	5.0872	5.0872	2.1662	2.1662	2.7943	2.7943
C3	6.1912	4.8867		1.4114	2.3485	3.6702	1.0909	7.0524	6.3948	6.3948	5.0327	5.0327	1.0998	1.0998	3.9277	3.9277	2.6119	2.6119
O4	4.9295	3.7622	1.4114		1.4166	2.3837	2.0224	5.8636	5.0852	5.0852	4.0648	4.0648	2.0851	2.0851	2.6005	2.6005	2.0739	2.0739
C5	3.9044	2.5412	2.3485	1.4166		1.5195	3.2698	4.7150	4.2234	4.2234	2.7706	2.7706	2.6449	2.6449	2.1368	2.1368	1.1026	1.1026
C6	2.5460	1.5303	3.6702	2.3837	1.5195		4.4060	3.4993	2.8088	2.8088	2.1595	2.1595	4.0351	4.0351	1.0958	1.0958	2.1671	2.1671
H7	6.9517	5.7546	1.0909	2.0224	3.2698	4.4060		7.8799	7.0704	7.0704	5.9622	5.9622	1.7838	1.7838	4.5131	4.5131	3.5958	3.5958
H8	1.0937	2.1805	7.0524	5.8636	4.7150	3.4993	7.8799		1.7684	1.7684	2.4999	2.4999	7.2439	7.2439	3.7912	3.7912	4.8989	4.8989
H9	1.0944	2.1759	6.3948	5.0852	4.2234	2.8088	7.0704	1.7684		1.7667	2.5206	3.0747	6.5949	6.8295	3.1435	2.6030	4.7735	4.4333
H10	1.0944	2.1759	6.3948	5.0852	4.2234	2.8088	7.0704	1.7684	1.7667		3.0747	2.5206	6.8295	6.5949	2.6030	3.1435	4.4333	4.7735
H11	2.1582	1.0971	5.0327	4.0648	2.7706	2.1595	5.9622	2.4999	2.5206	3.0747		1.7550	4.9927	5.2967	3.0689	2.5165	3.1176	2.5706
H12	2.1582	1.0971	5.0327	4.0648	2.7706	2.1595	5.9622	2.4999	3.0747	2.5206	1.7550		5.2967	4.9927	2.5165	3.0689	2.5706	3.1176
H13	6.4557	5.0872	1.0998	2.0851	2.6449	4.0351	1.7838	7.2439	6.5949	6.8295	4.9927	5.2967		1.7824	4.5424	4.1832	3.0071	2.4255
H14	6.4557	5.0872	1.0998	2.0851	2.6449	4.0351	1.7838	7.2439	6.8295	6.5949	5.2967	4.9927	1.7824		4.1832	4.5424	2.4255	3.0071
H15	2.7863	2.1662	3.9277	2.6005	2.1368	1.0958	4.5131	3.7912	3.1435	2.6030	3.0689	2.5165	4.5424	4.1832		1.7582	2.5002	3.0607
H16	2.7863	2.1662	3.9277	2.6005	2.1368	1.0958	4.5131	3.7912	2.6030	3.1435	2.5165	3.0689	4.1832	4.5424	1.7582		3.0607	2.5002
H17	4.2166	2.7943	2.6119	2.0739	1.1026	2.1671	3.5958	4.8989	4.7735	4.4333	3.1176	2.5706	3.0071	2.4255	2.5002	3.0607		1.7728
H18	4.2166	2.7943	2.6119	2.0739	1.1026	2.1671	3.5958	4.8989	4.4333	4.7735	2.5706	3.1176	2.4255	3.0071	3.0607	2.5002	1.7728

picture of Butane, 1-methoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.645	C1	C2	H11	109.434
C1	C2	H12	109.434	C2	C1	H8	111.394
C2	C1	H9	110.986	C2	C1	H10	110.986
C2	C6	C5	112.862	C2	C6	H15	110.048
C2	C6	H16	110.048	C3	O4	C5	112.283
O4	C3	H7	107.142	O4	C3	H13	111.666
O4	C3	H14	111.666	O4	C5	C6	108.503
O4	C5	H17	110.193	O4	C5	H18	110.193
C5	C6	H15	108.493	C5	C6	H16	108.493
C6	C2	H11	109.448	C6	C2	H12	109.448
C6	C5	H17	110.470	C6	C5	H18	110.470
H7	C3	H13	109.023	H7	C3	H14	109.023
H8	C1	H9	107.839	H8	C1	H10	107.839
H9	C1	H10	107.635	H11	C2	H12	106.226
H13	C3	H14	108.263	H15	C6	H16	106.690
H17	C5	H18	107.015

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.458
2	C	-0.285
3	C	-0.180
4	O	-0.532
5	C	0.010
6	C	-0.288
7	H	0.166
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.142
12	H	0.142
13	H	0.135
14	H	0.135
15	H	0.155
16	H	0.155
17	H	0.124
18	H	0.124

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	8.520	1.241	0.000
y	1.241	9.652	0.000
z	0.000	0.000	7.605

<r²> (average value of r²) Å²

<r²>	293.785
(<r²>)^1/2	17.140

All results from a given calculation for C₅H₁₂O (Butane, 1-methoxy-)

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
	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 C5H12O (Butane, 1-methoxy-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (Butane, 1-methoxy-)