CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-272.980778
Energy at 298.15K	-272.994147
Nuclear repulsion energy	250.866049

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3006	28.04
2	A'	3131	2996	33.69
3	A'	3063	2930	35.41
4	A'	3063	2930	11.95
5	A'	3049	2917	28.63
6	A'	2981	2852	91.74
7	A'	2965	2837	23.91
8	A'	1541	1474	2.93
9	A'	1522	1456	7.07
10	A'	1510	1445	5.55
11	A'	1504	1439	1.86
12	A'	1497	1432	1.17
13	A'	1461	1397	3.44
14	A'	1417	1356	5.42
15	A'	1414	1353	41.59
16	A'	1393	1332	12.11
17	A'	1333	1275	7.16
18	A'	1195	1143	115.66
19	A'	1183	1132	132.87
20	A'	1125	1076	5.91
21	A'	1081	1034	6.63
22	A'	1052	1007	9.23
23	A'	920	880	6.50
24	A'	909	870	5.61
25	A'	494	473	3.75
26	A'	408	390	0.85
27	A'	305	292	0.65
28	A'	138	132	0.34
29	A"	3145	3009	29.56
30	A"	3123	2988	63.90
31	A"	3097	2963	2.12
32	A"	3006	2875	44.79
33	A"	2995	2865	75.60
34	A"	1504	1439	8.59
35	A"	1483	1419	7.35
36	A"	1320	1263	0.73
37	A"	1306	1250	2.46
38	A"	1273	1218	2.07
39	A"	1204	1152	7.70
40	A"	1178	1127	0.73
41	A"	907	868	1.71
42	A"	826	791	0.75
43	A"	771	738	2.00
44	A"	253	242	0.90
45	A"	235	225	0.02
46	A"	152	145	3.47
47	A"	92	88	1.23
48	A"	67	64	0.21

Unscaled Zero Point Vibrational Energy (zpe) 36365.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34791.0 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 mPW1PW91/6-311G**

A	B	C
0.53028	0.04254	0.04088

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	2.860	0.000
H2	1.920	3.414	0.000
H3	0.407	3.147	0.884
H4	0.407	3.147	-0.884
C5	1.238	1.372	0.000
H6	1.824	1.082	-0.885
H7	1.824	1.082	0.885
O8	0.000	0.701	0.000
C9	0.131	-0.699	0.000
H10	0.697	-1.029	-0.886
H11	0.697	-1.029	0.886
C12	-1.250	-1.321	0.000
H13	-1.792	-0.956	0.877
H14	-1.792	-0.956	-0.877
C15	-1.202	-2.843	0.000
H16	-0.682	-3.226	-0.882
H17	-0.682	-3.226	0.882
H18	-2.207	-3.269	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	O8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0920	1.0913	1.0913	1.5107	2.1589	2.1589	2.3706	3.6587	3.9983	3.9983	4.7383	4.7972	4.7972	6.1059	6.3701	6.3701	6.9075
H2	1.0920		1.7725	1.7725	2.1536	2.4968	2.4968	3.3238	4.4855	4.6925	4.6925	5.6984	5.8009	5.8009	6.9929	7.1863	7.1863	7.8546
H3	1.0913	1.7725		1.7682	2.1500	3.0666	2.5045	2.6323	3.9557	4.5444	4.1855	4.8468	4.6555	4.9774	6.2650	6.7023	6.4653	6.9840
H4	1.0913	1.7725	1.7682		2.1500	2.5045	3.0666	2.6323	3.9557	4.1855	4.5444	4.8468	4.9774	4.6555	6.2650	6.4653	6.7023	6.9840
C5	1.5107	2.1536	2.1500	2.1500		1.1010	1.1010	1.4077	2.3479	2.6150	2.6150	3.6658	3.9201	3.9201	4.8699	5.0599	5.0599	5.7792
H6	2.1589	2.4968	3.0666	2.5045	1.1010		1.7708	2.0632	2.6119	2.3923	2.9767	4.0008	4.5095	4.1509	5.0344	4.9837	5.2879	5.9967
H7	2.1589	2.4968	2.5045	3.0666	1.1010	1.7708		2.0632	2.6119	2.9767	2.3923	4.0008	4.1509	4.5095	5.0344	5.2879	4.9837	5.9967
O8	2.3706	3.3238	2.6323	2.6323	1.4077	2.0632	2.0632		1.4062	2.0648	2.0648	2.3774	2.5937	2.5937	3.7425	4.0825	4.0825	4.5421
C9	3.6587	4.4855	3.9557	3.9557	2.3479	2.6119	2.6119	1.4062		1.1020	1.1020	1.5141	2.1287	2.1287	2.5246	2.7974	2.7974	3.4741
H10	3.9983	4.6925	4.5444	4.1855	2.6150	2.3923	2.9767	2.0648	1.1020		1.7718	2.1588	3.0509	2.4901	2.7720	2.5944	3.1397	3.7733
H11	3.9983	4.6925	4.1855	4.5444	2.6150	2.9767	2.3923	2.0648	1.1020	1.7718		2.1588	2.4901	3.0509	2.7720	3.1397	2.5944	3.7733
C12	4.7383	5.6984	4.8468	4.8468	3.6658	4.0008	4.0008	2.3774	1.5141	2.1588	2.1588		1.0937	1.0937	1.5224	2.1744	2.1744	2.1701
H13	4.7972	5.8009	4.6555	4.9774	3.9201	4.5095	4.1509	2.5937	2.1287	3.0509	2.4901	1.0937		1.7537	2.1623	3.0785	2.5263	2.5075
H14	4.7972	5.8009	4.9774	4.6555	3.9201	4.1509	4.5095	2.5937	2.1287	2.4901	3.0509	1.0937	1.7537		2.1623	2.5263	3.0785	2.5075
C15	6.1059	6.9929	6.2650	6.2650	4.8699	5.0344	5.0344	3.7425	2.5246	2.7720	2.7720	1.5224	2.1623	2.1623		1.0935	1.0935	1.0915
H16	6.3701	7.1863	6.7023	6.4653	5.0599	4.9837	5.2879	4.0825	2.7974	2.5944	3.1397	2.1744	3.0785	2.5263	1.0935		1.7648	1.7624
H17	6.3701	7.1863	6.4653	6.7023	5.0599	5.2879	4.9837	4.0825	2.7974	3.1397	2.5944	2.1744	2.5263	3.0785	1.0935	1.7648		1.7624
H18	6.9075	7.8546	6.9840	6.9840	5.7792	5.9967	5.9967	4.5421	3.4741	3.7733	3.7733	2.1701	2.5075	2.5075	1.0915	1.7624	1.7624

picture of Propane, 1-ethoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.532	C1	C5	H7	110.532
C1	C5	O8	108.593	H2	C1	H3	108.552
H2	C1	H4	108.552	H2	C1	C5	110.645
H3	C1	H4	108.222	H3	C1	C5	110.399
H4	C1	C5	110.399	C5	O8	C9	113.108
H6	C5	H7	107.067	H6	C5	O8	110.058
H7	C5	O8	110.058	O8	C9	H10	110.226
O8	C9	H11	110.226	O8	C9	C12	108.937
C9	C12	H13	108.353	C9	C12	H14	108.353
C9	C12	C15	112.489	H10	C9	H11	107.006
H10	C9	C12	110.218	H11	C9	C12	110.218
C12	C15	H16	111.402	C12	C15	H17	111.402
C12	C15	H18	111.171	H13	C12	H14	106.595
H13	C12	C15	110.421	H14	C12	C15	110.421
H16	C15	H17	107.601	H16	C15	H18	107.532
H17	C15	H18	107.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.348
2	H	0.115
3	H	0.128
4	H	0.128
5	C	-0.039
6	H	0.099
7	H	0.099
8	O	-0.369
9	C	0.003
10	H	0.096
11	H	0.096
12	C	-0.290
13	H	0.132
14	H	0.132
15	C	-0.345
16	H	0.119
17	H	0.119
18	H	0.127

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

	x	y	z	Total
	0.890	-0.505	0.000	1.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.751	1.941	0.000
y	1.941	-38.878	0.000
z	0.000	0.000	-39.394

Traceless
	x	y	z
x	0.385	1.941	0.000
y	1.941	0.194	0.000
z	0.000	0.000	-0.579

Polar
3z²-r²	-1.159
x²-y²	0.127
xy	1.941
xz	0.000
yz	0.000

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

	x	y	z
x	9.137	1.071	0.000
y	1.071	10.980	0.000
z	0.000	0.000	8.242

<r²> (average value of r²) Å²

<r²>	284.562
(<r²>)^1/2	16.869

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)

using model chemistry: mPW1PW91/6-311G**

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 (Propane, 1-ethoxy-)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)