CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-271.339392
Energy at 298.15K	-271.352753
HF Energy	-271.339392
Nuclear repulsion energy	246.325147

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2982	18.94
2	A'	3120	2956	22.56
3	A'	3074	2912	17.90
4	A'	3043	2882	23.89
5	A'	3039	2878	5.71
6	A'	3003	2845	42.08
7	A'	2989	2831	22.01
8	A'	1591	1507	1.71
9	A'	1575	1492	7.05
10	A'	1570	1488	14.64
11	A'	1560	1477	1.79
12	A'	1554	1472	0.23
13	A'	1522	1441	1.50
14	A'	1461	1384	4.50
15	A'	1434	1358	29.68
16	A'	1402	1328	0.30
17	A'	1330	1260	1.03
18	A'	1223	1159	29.00
19	A'	1164	1103	62.03
20	A'	1145	1084	43.49
21	A'	1085	1028	0.66
22	A'	1037	982	0.28
23	A'	968	917	12.96
24	A'	915	867	9.70
25	A'	490	464	2.52
26	A'	381	361	3.36
27	A'	316	299	1.31
28	A'	134	127	1.88
29	A"	3128	2963	39.49
30	A"	3109	2944	9.85
31	A"	3074	2912	2.56
32	A"	3047	2887	45.95
33	A"	3023	2863	42.81
34	A"	1567	1484	8.46
35	A"	1563	1480	10.37
36	A"	1356	1285	0.07
37	A"	1347	1276	0.30
38	A"	1276	1208	0.53
39	A"	1217	1152	5.57
40	A"	1175	1113	0.06
41	A"	989	937	0.12
42	A"	847	802	0.46
43	A"	774	733	5.70
44	A"	258	245	4.52
45	A"	234	222	0.12
46	A"	137	129	1.33
47	A"	100	95	2.20
48	A"	65	61	2.14

Unscaled Zero Point Vibrational Energy (zpe) 36777.5 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 34835.7 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 M06-2X/3-21G*

A	B	C
0.53323	0.03989	0.03846

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.438	2.809	0.000
C2	1.434	1.268	0.000
C3	-1.545	-2.665	0.000
O4	-1.405	-1.225	0.000
C5	-0.014	-0.818	0.000
C6	0.000	0.709	0.000
H7	-2.616	-2.873	0.000
H8	2.458	3.203	0.000
H9	0.919	3.189	0.887
H10	0.919	3.189	-0.887
H11	1.969	0.899	0.884
H12	1.969	0.899	-0.884
H13	-1.088	-3.117	0.891
H14	-1.088	-3.117	-0.891
H15	-0.545	1.058	-0.885
H16	-0.545	1.058	0.885
H17	0.506	-1.205	-0.890
H18	0.506	-1.205	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5410	6.2342	4.9350	3.9069	2.5449	6.9800	1.0938	1.0951	1.0951	2.1713	2.1713	6.5035	6.5035	2.7891	2.7891	4.2164	4.2164
C2	1.5410		4.9339	3.7779	2.5392	1.5387	5.7922	2.1890	2.1774	2.1774	1.0975	1.0975	5.1366	5.1366	2.1771	2.1771	2.7878	2.7878
C3	6.2342	4.9339		1.4467	2.3992	3.7113	1.0906	7.1033	6.4136	6.4136	5.0820	5.0820	1.0990	1.0990	3.9551	3.9551	2.6706	2.6706
O4	4.9350	3.7779	1.4467		1.4491	2.3906	2.0453	5.8760	5.0671	5.0671	4.0829	4.0829	2.1154	2.1154	2.5950	2.5950	2.1083	2.1083
C5	3.9069	2.5392	2.3992	1.4491		1.5273	3.3157	4.7199	4.2091	4.2091	2.7673	2.7673	2.6897	2.6897	2.1407	2.1407	1.1017	1.1017
C6	2.5449	1.5387	3.7113	2.3906	1.5273		4.4359	3.5014	2.7898	2.7898	2.1662	2.1662	4.0768	4.0768	1.0957	1.0957	2.1714	2.1714
H7	6.9800	5.7922	1.0906	2.0453	3.3157	4.4359		7.9160	7.0739	7.0739	6.0020	6.0020	1.7855	1.7855	4.5306	4.5306	3.6499	3.6499
H8	1.0938	2.1890	7.1033	5.8760	4.7199	3.5014	7.9160		1.7760	1.7760	2.5160	2.5160	7.3014	7.3014	3.7947	3.7947	4.9025	4.9025
H9	1.0951	2.1774	6.4136	5.0671	4.2091	2.7898	7.0739	1.7760		1.7736	2.5197	3.0796	6.6184	6.8530	3.1345	2.5859	4.7585	4.4141
H10	1.0951	2.1774	6.4136	5.0671	4.2091	2.7898	7.0739	1.7760	1.7736		3.0796	2.5197	6.8530	6.6184	2.5859	3.1345	4.4141	4.7585
H11	2.1713	1.0975	5.0820	4.0829	2.7673	2.1662	6.0020	2.5160	2.5197	3.0796		1.7679	5.0466	5.3497	3.0772	2.5182	3.1166	2.5622
H12	2.1713	1.0975	5.0820	4.0829	2.7673	2.1662	6.0020	2.5160	3.0796	2.5197	1.7679		5.3497	5.0466	2.5182	3.0772	2.5622	3.1166
H13	6.5035	5.1366	1.0990	2.1154	2.6897	4.0768	1.7855	7.3014	6.6184	6.8530	5.0466	5.3497		1.7821	4.5694	4.2103	3.0611	2.4893
H14	6.5035	5.1366	1.0990	2.1154	2.6897	4.0768	1.7855	7.3014	6.8530	6.6184	5.3497	5.0466	1.7821		4.2103	4.5694	2.4893	3.0611
H15	2.7891	2.1771	3.9551	2.5950	2.1407	1.0957	4.5306	3.7947	3.1345	2.5859	3.0772	2.5182	4.5694	4.2103		1.7692	2.4952	3.0622
H16	2.7891	2.1771	3.9551	2.5950	2.1407	1.0957	4.5306	3.7947	2.5859	3.1345	2.5182	3.0772	4.2103	4.5694	1.7692		3.0622	2.4952
H17	4.2164	2.7878	2.6706	2.1083	1.1017	2.1714	3.6499	4.9025	4.7585	4.4141	3.1166	2.5622	3.0611	2.4893	2.4952	3.0622		1.7809
H18	4.2164	2.7878	2.6706	2.1083	1.1017	2.1714	3.6499	4.9025	4.4141	4.7585	2.5622	3.1166	2.4893	3.0611	3.0622	2.4952	1.7809

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	111.454	C1	C2	H11	109.612
C1	C2	H12	109.612	C2	C1	H8	111.230
C2	C1	H9	110.233	C2	C1	H10	110.233
C2	C6	C5	111.828	C2	C6	H15	110.333
C2	C6	H16	110.333	C3	O4	C5	111.894
O4	C3	H7	106.586	O4	C3	H13	111.666
O4	C3	H14	111.666	O4	C5	C6	106.844
O4	C5	H17	110.755	O4	C5	H18	110.755
C5	C6	H15	108.272	C5	C6	H16	108.272
C6	C2	H11	109.380	C6	C2	H12	109.380
C6	C5	H17	110.326	C6	C5	H18	110.326
H7	C3	H13	109.264	H7	C3	H14	109.264
H8	C1	H9	108.457	H8	C1	H10	108.457
H9	C1	H10	108.146	H11	C2	H12	107.309
H13	C3	H14	108.348	H15	C6	H16	107.675
H17	C5	H18	107.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.565
2	C	-0.418
3	C	-0.312
4	O	-0.521
5	C	-0.100
6	C	-0.403
7	H	0.213
8	H	0.196
9	H	0.196
10	H	0.196
11	H	0.196
12	H	0.196
13	H	0.178
14	H	0.178
15	H	0.211
16	H	0.211
17	H	0.175
18	H	0.175

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

	x	y	z	Total
	1.130	-0.897	0.000	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.545	1.296	0.000
y	1.296	-35.101	0.000
z	0.000	0.000	-39.718

Traceless
	x	y	z
x	-4.135	1.296	0.000
y	1.296	5.530	0.000
z	0.000	0.000	-1.395

Polar
3z²-r²	-2.789
x²-y²	-6.444
xy	1.296
xz	0.000
yz	0.000

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

	x	y	z
x	8.018	1.298	0.000
y	1.298	9.243	0.000
z	0.000	0.000	7.076

<r²> (average value of r²) Å²

<r²>	296.449
(<r²>)^1/2	17.218

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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