CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-271.192742
Energy at 298.15K	-271.206449
Nuclear repulsion energy	249.479047

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	2958	53.10
2	A'	3246	2930	59.49
3	A'	3190	2879	45.05
4	A'	3178	2868	22.88
5	A'	3167	2859	56.43
6	A'	3148	2842	77.19
7	A'	3125	2821	29.65
8	A'	1668	1506	0.76
9	A'	1641	1481	5.66
10	A'	1638	1479	4.57
11	A'	1628	1469	1.12
12	A'	1623	1465	0.72
13	A'	1619	1462	0.23
14	A'	1578	1424	46.79
15	A'	1552	1401	0.62
16	A'	1521	1373	2.70
17	A'	1416	1279	4.73
18	A'	1356	1223	99.66
19	A'	1290	1165	156.33
20	A'	1225	1106	8.90
21	A'	1141	1030	1.04
22	A'	1105	997	6.44
23	A'	1078	973	20.26
24	A'	969	874	5.30
25	A'	525	474	1.46
26	A'	408	368	3.03
27	A'	336	304	0.92
28	A'	151	136	1.04
29	A"	3247	2931	125.47
30	A"	3231	2917	19.59
31	A"	3193	2882	95.70
32	A"	3192	2881	3.88
33	A"	3155	2848	49.60
34	A"	1627	1469	1.79
35	A"	1627	1469	7.38
36	A"	1438	1298	0.00
37	A"	1434	1294	0.06
38	A"	1366	1233	4.34
39	A"	1310	1182	8.44
40	A"	1281	1156	0.55
41	A"	1031	930	0.11
42	A"	878	792	0.85
43	A"	795	718	1.35
44	A"	267	241	0.73
45	A"	239	216	4.59
46	A"	146	132	1.39
47	A"	113	102	1.20
48	A"	79	71	1.85

Unscaled Zero Point Vibrational Energy (zpe) 38724.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34952.8 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 HF/6-31G**

A	B	C
0.56079	0.04046	0.03909

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.475	2.774	0.000
C2	1.427	1.247	0.000
C3	-1.565	-2.604	0.000
O4	-1.385	-1.224	0.000
C5	-0.049	-0.818	0.000
C6	0.000	0.699	0.000
H7	-2.629	-2.798	0.000
H8	2.499	3.135	0.000
H9	0.979	3.181	0.877
H10	0.979	3.181	-0.877
H11	1.961	0.871	0.871
H12	1.961	0.871	-0.871
H13	-1.125	-3.066	0.883
H14	-1.125	-3.066	-0.883
H15	-0.539	1.061	-0.872
H16	-0.539	1.061	0.872
H17	0.464	-1.215	-0.878
H18	0.464	-1.215	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5277	6.1779	4.9162	3.9024	2.5457	6.9202	1.0856	1.0863	1.0863	2.1485	2.1485	6.4537	6.4537	2.7836	2.7836	4.2076	4.2076
C2	1.5277		4.8770	3.7443	2.5390	1.5289	5.7286	2.1709	2.1702	2.1702	1.0886	1.0886	5.0892	5.0892	2.1587	2.1587	2.7856	2.7856
C3	6.1779	4.8770		1.3914	2.3422	3.6553	1.0821	7.0323	6.3806	6.3806	5.0271	5.0271	1.0896	1.0896	3.9050	3.9050	2.6111	2.6111
O4	4.9162	3.7443	1.3914		1.3963	2.3706	2.0056	5.8389	5.0765	5.0765	4.0437	4.0437	2.0593	2.0593	2.5888	2.5888	2.0473	2.0473
C5	3.9024	2.5390	2.3422	1.3963		1.5183	3.2518	4.7035	4.2217	4.2217	2.7671	2.7671	2.6440	2.6440	2.1289	2.1289	1.0918	1.0918
C6	2.5457	1.5289	3.6553	2.3706	1.5183		4.3751	3.4896	2.8086	2.8086	2.1530	2.1530	4.0280	4.0280	1.0870	1.0870	2.1563	2.1563
H7	6.9202	5.7286	1.0821	2.0056	3.2518	4.3751		7.8419	7.0383	7.0383	5.9409	5.9409	1.7653	1.7653	4.4746	4.4746	3.5841	3.5841
H8	1.0856	2.1709	7.0323	5.8389	4.7035	3.4896	7.8419		1.7547	1.7547	2.4845	2.4845	7.2367	7.2367	3.7798	3.7798	4.8819	4.8819
H9	1.0863	2.1702	6.3806	5.0765	4.2217	2.8086	7.0383	1.7547		1.7540	2.5098	3.0585	6.5923	6.8233	3.1397	2.6074	4.7612	4.4259
H10	1.0863	2.1702	6.3806	5.0765	4.2217	2.8086	7.0383	1.7547	1.7540		3.0585	2.5098	6.8233	6.5923	2.6074	3.1397	4.4259	4.7612
H11	2.1485	1.0886	5.0271	4.0437	2.7671	2.1530	5.9409	2.4845	2.5098	3.0585		1.7419	5.0030	5.3016	3.0536	2.5072	3.1069	2.5678
H12	2.1485	1.0886	5.0271	4.0437	2.7671	2.1530	5.9409	2.4845	3.0585	2.5098	1.7419		5.3016	5.0030	2.5072	3.0536	2.5678	3.1069
H13	6.4537	5.0892	1.0896	2.0593	2.6440	4.0280	1.7653	7.2367	6.5923	6.8233	5.0030	5.3016		1.7664	4.5235	4.1690	3.0092	2.4399
H14	6.4537	5.0892	1.0896	2.0593	2.6440	4.0280	1.7653	7.2367	6.8233	6.5923	5.3016	5.0030	1.7664		4.1690	4.5235	2.4399	3.0092
H15	2.7836	2.1587	3.9050	2.5888	2.1289	1.0870	4.4746	3.7798	3.1397	2.6074	3.0536	2.5072	4.5235	4.1690		1.7441	2.4870	3.0411
H16	2.7836	2.1587	3.9050	2.5888	2.1289	1.0870	4.4746	3.7798	2.6074	3.1397	2.5072	3.0536	4.1690	4.5235	1.7441		3.0411	2.4870
H17	4.2076	2.7856	2.6111	2.0473	1.0918	2.1563	3.5841	4.8819	4.7612	4.4259	3.1069	2.5678	3.0092	2.4399	2.4870	3.0411		1.7563
H18	4.2076	2.7856	2.6111	2.0473	1.0918	2.1563	3.5841	4.8819	4.4259	4.7612	2.5678	3.1069	2.4399	3.0092	3.0411	2.4870	1.7563

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	112.783	C1	C2	H11	109.257
C1	C2	H12	109.257	C2	C1	H8	111.211
C2	C1	H9	111.116	C2	C1	H10	111.116
C2	C6	C5	112.865	C2	C6	H15	110.072
C2	C6	H16	110.072	C3	O4	C5	114.320
O4	C3	H7	107.702	O4	C3	H13	111.626
O4	C3	H14	111.626	O4	C5	C6	108.776
O4	C5	H17	110.141	O4	C5	H18	110.141
C5	C6	H15	108.466	C5	C6	H16	108.466
C6	C2	H11	109.529	C6	C2	H12	109.529
C6	C5	H17	110.342	C6	C5	H18	110.342
H7	C3	H13	108.755	H7	C3	H14	108.755
H8	C1	H9	107.782	H8	C1	H10	107.782
H9	C1	H10	107.670	H11	C2	H12	106.276
H13	C3	H14	108.302	H15	C6	H16	106.692
H17	C5	H18	107.093

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.331	-0.164
2	C	-0.229	0.185
3	C	-0.004	0.140
4	O	-0.633	-0.455
5	C	0.145	0.259
6	C	-0.227	-0.088
7	H	0.125	0.047
8	H	0.113	0.034
9	H	0.112	0.034
10	H	0.112	0.034
11	H	0.108	-0.045
12	H	0.108	-0.045
13	H	0.092	0.011
14	H	0.092	0.011
15	H	0.122	0.029
16	H	0.122	0.029
17	H	0.086	-0.008
18	H	0.086	-0.008

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

	x	y	z	Total
	1.038	-0.802	0.000	1.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.631	1.093	0.000
y	1.093	-36.271	0.000
z	0.000	0.000	-39.715

Traceless
	x	y	z
x	-3.638	1.093	0.000
y	1.093	4.402	0.000
z	0.000	0.000	-0.764

Polar
3z²-r²	-1.528
x²-y²	-5.360
xy	1.093
xz	0.000
yz	0.000

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

	x	y	z
x	8.295	1.063	0.000
y	1.063	9.211	0.000
z	0.000	0.000	7.537

<r²> (average value of r²) Å²

<r²>	292.377
(<r²>)^1/2	17.099

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

using model chemistry: HF/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: HF/6-31G**

States and conformations

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