CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-272.911995
Energy at 298.15K	-272.925293
Nuclear repulsion energy	249.890825

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3004	30.50
2	A'	3128	2994	36.76
3	A'	3056	2925	55.44
4	A'	3051	2920	18.50
5	A'	3039	2908	17.18
6	A'	2989	2861	80.90
7	A'	2964	2837	39.63
8	A'	1529	1464	2.98
9	A'	1510	1446	2.85
10	A'	1505	1440	12.14
11	A'	1496	1431	0.35
12	A'	1489	1425	0.14
13	A'	1477	1413	0.06
14	A'	1428	1366	24.05
15	A'	1409	1349	2.69
16	A'	1385	1325	1.39
17	A'	1293	1237	3.85
18	A'	1232	1180	61.28
19	A'	1191	1140	141.88
20	A'	1138	1089	9.31
21	A'	1089	1042	1.14
22	A'	1054	1009	2.90
23	A'	1002	959	21.39
24	A'	914	875	5.07
25	A'	479	458	1.05
26	A'	381	364	2.67
27	A'	304	291	0.84
28	A'	130	124	0.77
29	A"	3122	2988	59.88
30	A"	3100	2967	29.67
31	A"	3066	2934	3.48
32	A"	3035	2904	59.17
33	A"	2991	2863	59.70
34	A"	1497	1433	7.42
35	A"	1486	1423	6.96
36	A"	1322	1266	0.08
37	A"	1310	1254	0.03
38	A"	1252	1198	2.77
39	A"	1200	1148	6.15
40	A"	1174	1123	0.14
41	A"	950	909	0.00
42	A"	809	775	0.42
43	A"	740	709	3.18
44	A"	245	234	0.54
45	A"	223	214	2.20
46	A"	134	128	1.20
47	A"	98	94	1.33
48	A"	71	68	0.72

Unscaled Zero Point Vibrational Energy (zpe) 36311.0 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 34753.3 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/cc-pVTZ

A	B	C
0.55610	0.04085	0.03944

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	2.746	0.000
C2	1.425	1.229	0.000
C3	-1.548	-2.596	0.000
O4	-1.409	-1.205	0.000
C5	-0.065	-0.801	0.000
C6	0.000	0.706	0.000
H7	-2.610	-2.823	0.000
H8	2.519	3.102	0.000
H9	0.996	3.158	0.878
H10	0.996	3.158	-0.878
H11	1.955	0.841	0.872
H12	1.955	0.841	-0.872
H13	-1.090	-3.047	0.887
H14	-1.090	-3.047	-0.887
H15	-0.535	1.078	-0.874
H16	-0.535	1.078	0.874
H17	0.449	-1.205	-0.882
H18	0.449	-1.205	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5178	6.1453	4.9008	3.8733	2.5268	6.9157	1.0882	1.0893	1.0893	2.1456	2.1456	6.4030	6.4030	2.7658	2.7658	4.1804	4.1804
C2	1.5178		4.8448	3.7365	2.5191	1.5186	5.7190	2.1686	2.1623	2.1623	1.0918	1.0918	5.0397	5.0397	2.1520	2.1520	2.7677	2.7677
C3	6.1453	4.8448		1.3979	2.3277	3.6461	1.0863	7.0003	6.3520	6.3520	4.9842	4.9842	1.0955	1.0955	3.9100	3.9100	2.5883	2.5883
O4	4.9008	3.7365	1.3979		1.4034	2.3740	2.0150	5.8293	5.0588	5.0588	4.0330	4.0330	2.0693	2.0693	2.5963	2.5963	2.0573	2.0573
C5	3.8733	2.5191	2.3277	1.4034		1.5082	3.2502	4.6813	4.1921	4.1921	2.7458	2.7458	2.6227	2.6227	2.1255	2.1255	1.0983	1.0983
C6	2.5268	1.5186	3.6461	2.3740	1.5082		4.3890	3.4769	2.7889	2.7889	2.1449	2.1449	4.0067	4.0067	1.0908	1.0908	2.1522	2.1522
H7	6.9157	5.7190	1.0863	2.0150	3.2502	4.3890		7.8367	7.0390	7.0390	5.9183	5.9183	1.7745	1.7745	4.5043	4.5043	3.5712	3.5712
H8	1.0882	2.1686	7.0003	5.8293	4.6813	3.4769	7.8367		1.7591	1.7591	2.4882	2.4882	7.1846	7.1846	3.7667	3.7667	4.8599	4.8599
H9	1.0893	2.1623	6.3520	5.0588	4.1921	2.7889	7.0390	1.7591		1.7568	2.5074	3.0582	6.5459	6.7798	3.1212	2.5826	4.7370	4.3976
H10	1.0893	2.1623	6.3520	5.0588	4.1921	2.7889	7.0390	1.7591	1.7568		3.0582	2.5074	6.7798	6.5459	2.5826	3.1212	4.3976	4.7370
H11	2.1456	1.0918	4.9842	4.0330	2.7458	2.1449	5.9183	2.4882	2.5074	3.0582		1.7448	4.9382	5.2422	3.0508	2.5011	3.0879	2.5409
H12	2.1456	1.0918	4.9842	4.0330	2.7458	2.1449	5.9183	2.4882	3.0582	2.5074	1.7448		5.2422	4.9382	2.5011	3.0508	2.5409	3.0879
H13	6.4030	5.0397	1.0955	2.0693	2.6227	4.0067	1.7745	7.1846	6.5459	6.7798	4.9382	5.2422		1.7742	4.5194	4.1620	2.9814	2.3996
H14	6.4030	5.0397	1.0955	2.0693	2.6227	4.0067	1.7745	7.1846	6.7798	6.5459	5.2422	4.9382	1.7742		4.1620	4.5194	2.3996	2.9814
H15	2.7658	2.1520	3.9100	2.5963	2.1255	1.0908	4.5043	3.7667	3.1212	2.5826	3.0508	2.5011	4.5194	4.1620		1.7489	2.4867	3.0446
H16	2.7658	2.1520	3.9100	2.5963	2.1255	1.0908	4.5043	3.7667	2.5826	3.1212	2.5011	3.0508	4.1620	4.5194	1.7489		3.0446	2.4867
H17	4.1804	2.7677	2.5883	2.0573	1.0983	2.1522	3.5712	4.8599	4.7370	4.3976	3.0879	2.5409	2.9814	2.3996	2.4867	3.0446		1.7646
H18	4.1804	2.7677	2.5883	2.0573	1.0983	2.1522	3.5712	4.8599	4.3976	4.7370	2.5409	3.0879	2.3996	2.9814	3.0446	2.4867	1.7646

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	112.647	C1	C2	H11	109.533
C1	C2	H12	109.533	C2	C1	H8	111.585
C2	C1	H9	111.014	C2	C1	H10	111.014
C2	C6	C5	112.659	C2	C6	H15	110.036
C2	C6	H16	110.036	C3	O4	C5	112.392
O4	C3	H7	107.754	O4	C3	H13	111.604
O4	C3	H14	111.604	O4	C5	C6	109.187
O4	C5	H17	110.042	O4	C5	H18	110.042
C5	C6	H15	108.669	C5	C6	H16	108.669
C6	C2	H11	109.417	C6	C2	H12	109.417
C6	C5	H17	110.326	C6	C5	H18	110.326
H7	C3	H13	108.836	H7	C3	H14	108.836
H8	C1	H9	107.776	H8	C1	H10	107.776
H9	C1	H10	107.497	H11	C2	H12	106.083
H13	C3	H14	108.141	H15	C6	H16	106.572
H17	C5	H18	106.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.363
2	C	-0.216
3	C	-0.156
4	O	-0.258
5	C	-0.009
6	C	-0.207
7	H	0.120
8	H	0.118
9	H	0.113
10	H	0.113
11	H	0.110
12	H	0.110
13	H	0.074
14	H	0.074
15	H	0.117
16	H	0.117
17	H	0.070
18	H	0.070

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

	x	y	z	Total
	0.915	-0.599	0.000	1.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.276	1.077	0.000
y	1.077	-37.004	0.000
z	0.000	0.000	-39.491

Traceless
	x	y	z
x	-3.028	1.077	0.000
y	1.077	3.379	0.000
z	0.000	0.000	-0.351

Polar
3z²-r²	-0.703
x²-y²	-4.272
xy	1.077
xz	0.000
yz	0.000

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

	x	y	z
x	9.839	1.434	0.000
y	1.434	11.447	0.000
z	0.000	0.000	8.624

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVTZ

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/cc-pVTZ

States and conformations

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