CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-272.813489
Energy at 298.15K	-272.826825
Nuclear repulsion energy	249.274911

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3007	33.69
2	A'	3156	2996	36.01
3	A'	3077	2921	50.33
4	A'	3073	2917	17.34
5	A'	3058	2903	20.80
6	A'	3010	2858	77.21
7	A'	2982	2831	38.66
8	A'	1563	1483	0.87
9	A'	1540	1462	3.25
10	A'	1535	1457	12.52
11	A'	1525	1448	0.45
12	A'	1519	1442	0.17
13	A'	1506	1430	0.27
14	A'	1453	1379	36.40
15	A'	1438	1365	1.50
16	A'	1404	1333	2.17
17	A'	1305	1239	3.43
18	A'	1249	1186	82.99
19	A'	1209	1147	115.84
20	A'	1149	1091	7.30
21	A'	1098	1043	0.82
22	A'	1064	1010	2.67
23	A'	1016	965	21.39
24	A'	922	876	5.50
25	A'	487	462	1.18
26	A'	383	364	2.83
27	A'	310	294	0.84
28	A'	133	126	0.89
29	A"	3151	2991	55.93
30	A"	3126	2968	34.22
31	A"	3092	2935	5.50
32	A"	3058	2903	65.30
33	A"	3013	2860	67.35
34	A"	1528	1450	7.36
35	A"	1517	1440	5.96
36	A"	1337	1269	0.06
37	A"	1327	1259	0.00
38	A"	1267	1203	2.79
39	A"	1216	1154	5.86
40	A"	1188	1128	0.02
41	A"	961	913	0.00
42	A"	820	779	0.64
43	A"	749	711	3.31
44	A"	254	241	1.40
45	A"	238	226	1.93
46	A"	138	131	1.46
47	A"	102	96	1.44
48	A"	72	69	0.88

Unscaled Zero Point Vibrational Energy (zpe) 36742.1 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34879.3 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 B1B95/6-31G*

A	B	C
0.55215	0.04069	0.03928

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.482	2.759	0.000
C2	1.426	1.238	0.000
C3	-1.547	-2.601	0.000
O4	-1.406	-1.210	0.000
C5	-0.060	-0.809	0.000
C6	0.000	0.703	0.000
H7	-2.615	-2.822	0.000
H8	2.513	3.122	0.000
H9	0.983	3.170	0.882
H10	0.983	3.170	-0.882
H11	1.961	0.852	0.876
H12	1.961	0.852	-0.876
H13	-1.090	-3.058	0.890
H14	-1.090	-3.058	-0.890
H15	-0.541	1.072	-0.878
H16	-0.541	1.072	0.878
H17	0.459	-1.214	-0.885
H18	0.459	-1.214	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5217	6.1568	4.9083	3.8872	2.5345	6.9235	1.0928	1.0937	1.0937	2.1520	2.1520	6.4224	6.4224	2.7761	2.7761	4.1966	4.1966
C2	1.5217		4.8559	3.7434	2.5299	1.5232	5.7286	2.1747	2.1698	2.1698	1.0964	1.0964	5.0579	5.0579	2.1601	2.1601	2.7803	2.7803
C3	6.1568	4.8559		1.3985	2.3286	3.6483	1.0907	7.0168	6.3635	6.3635	4.9999	4.9999	1.1001	1.1001	3.9088	3.9088	2.5948	2.5948
O4	4.9083	3.7434	1.3985		1.4044	2.3738	2.0154	5.8412	5.0670	5.0670	4.0441	4.0441	2.0758	2.0758	2.5937	2.5937	2.0644	2.0644
C5	3.8872	2.5299	2.3286	1.4044		1.5135	3.2528	4.6982	4.2079	4.2079	2.7589	2.7589	2.6288	2.6288	2.1314	2.1314	1.1028	1.1028
C6	2.5345	1.5232	3.6483	2.3738	1.5135		4.3891	3.4879	2.7990	2.7990	2.1527	2.1527	4.0157	4.0157	1.0952	1.0952	2.1604	2.1604
H7	6.9235	5.7286	1.0907	2.0154	3.2528	4.3891		7.8503	7.0455	7.0455	5.9336	5.9336	1.7816	1.7816	4.4990	4.4990	3.5807	3.5807
H8	1.0928	2.1747	7.0168	5.8412	4.6982	3.4879	7.8503		1.7663	1.7663	2.4945	2.4945	7.2087	7.2087	3.7809	3.7809	4.8783	4.8783
H9	1.0937	2.1698	6.3635	5.0670	4.2079	2.7990	7.0455	1.7663		1.7642	2.5157	3.0692	6.5647	6.7997	3.1340	2.5932	4.7559	4.4154
H10	1.0937	2.1698	6.3635	5.0670	4.2079	2.7990	7.0455	1.7663	1.7642		3.0692	2.5157	6.7997	6.5647	2.5932	3.1340	4.4154	4.7559
H11	2.1520	1.0964	4.9999	4.0441	2.7589	2.1527	5.9336	2.4945	2.5157	3.0692		1.7520	4.9598	5.2649	3.0629	2.5111	3.1024	2.5541
H12	2.1520	1.0964	4.9999	4.0441	2.7589	2.1527	5.9336	2.4945	3.0692	2.5157	1.7520		5.2649	4.9598	2.5111	3.0629	2.5541	3.1024
H13	6.4224	5.0579	1.1001	2.0758	2.6288	4.0157	1.7816	7.2087	6.5647	6.7997	4.9598	5.2649		1.7805	4.5265	4.1669	2.9923	2.4087
H14	6.4224	5.0579	1.1001	2.0758	2.6288	4.0157	1.7816	7.2087	6.7997	6.5647	5.2649	4.9598	1.7805		4.1669	4.5265	2.4087	2.9923
H15	2.7761	2.1601	3.9088	2.5937	2.1314	1.0952	4.4990	3.7809	3.1340	2.5932	3.0629	2.5111	4.5265	4.1669		1.7555	2.4951	3.0551
H16	2.7761	2.1601	3.9088	2.5937	2.1314	1.0952	4.4990	3.7809	2.5932	3.1340	2.5111	3.0629	4.1669	4.5265	1.7555		3.0551	2.4951
H17	4.1966	2.7803	2.5948	2.0644	1.1028	2.1604	3.5807	4.8783	4.7559	4.4154	3.1024	2.5541	2.9923	2.4087	2.4951	3.0551		1.7702
H18	4.1966	2.7803	2.5948	2.0644	1.1028	2.1604	3.5807	4.8783	4.4154	4.7559	2.5541	3.1024	2.4087	2.9923	3.0551	2.4951	1.7702

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	112.686	C1	C2	H11	109.491
C1	C2	H12	109.491	C2	C1	H8	111.507
C2	C1	H9	111.057	C2	C1	H10	111.057
C2	C6	C5	112.841	C2	C6	H15	110.100
C2	C6	H16	110.100	C3	O4	C5	112.352
O4	C3	H7	107.474	O4	C3	H13	111.800
O4	C3	H14	111.800	O4	C5	C6	108.829
O4	C5	H17	110.273	O4	C5	H18	110.273
C5	C6	H15	108.521	C5	C6	H16	108.521
C6	C2	H11	109.442	C6	C2	H12	109.442
C6	C5	H17	110.347	C6	C5	H18	110.347
H7	C3	H13	108.822	H7	C3	H14	108.822
H8	C1	H9	107.767	H8	C1	H10	107.767
H9	C1	H10	107.507	H11	C2	H12	106.072
H13	C3	H14	108.050	H15	C6	H16	106.540
H17	C5	H18	106.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.487
2	C	-0.309
3	C	-0.230
4	O	-0.471
5	C	-0.036
6	C	-0.312
7	H	0.174
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.154
12	H	0.154
13	H	0.141
14	H	0.141
15	H	0.166
16	H	0.166
17	H	0.131
18	H	0.131

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

	x	y	z	Total
	0.934	-0.637	0.000	1.131
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.726	1.117	0.000
y	1.117	-35.986	0.000
z	0.000	0.000	-39.139

Traceless
	x	y	z
x	-3.164	1.117	0.000
y	1.117	3.946	0.000
z	0.000	0.000	-0.782

Polar
3z²-r²	-1.565
x²-y²	-4.740
xy	1.117
xz	0.000
yz	0.000

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

	x	y	z
x	8.588	1.254	0.000
y	1.254	9.750	0.000
z	0.000	0.000	7.665

<r²> (average value of r²) Å²

<r²>	290.926
(<r²>)^1/2	17.057

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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