CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-311.379268
Energy at 298.15K	-311.394844
HF Energy	-310.234027
Nuclear repulsion energy	313.516689

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3014	44.12
2	A₁	3070	2946	39.29
3	A₁	3052	2929	26.23
4	A₁	2986	2865	88.72
5	A₁	1539	1477	0.37
6	A₁	1510	1448	5.52
7	A₁	1493	1433	0.07
8	A₁	1472	1412	0.62
9	A₁	1423	1365	0.47
10	A₁	1342	1288	2.38
11	A₁	1191	1142	3.54
12	A₁	1095	1050	8.57
13	A₁	1037	995	14.91
14	A₁	932	894	6.21
15	A₁	442	424	0.72
16	A₁	322	309	0.23
17	A₁	104	100	0.10
18	A₂	3134	3007	0.00
19	A₂	3112	2985	0.00
20	A₂	3015	2893	0.00
21	A₂	1498	1437	0.00
22	A₂	1316	1262	0.00
23	A₂	1269	1218	0.00
24	A₂	1186	1138	0.00
25	A₂	896	859	0.00
26	A₂	768	737	0.00
27	A₂	242	233	0.00
28	A₂	135	129	0.00
29	A₂	68	66	0.00
30	B₁	3135	3007	125.11
31	B₁	3112	2985	5.61
32	B₁	3014	2892	115.09
33	B₁	1498	1438	11.20
34	B₁	1318	1264	1.06
35	B₁	1278	1226	3.53
36	B₁	1210	1161	5.62
37	B₁	909	872	3.46
38	B₁	771	740	1.54
39	B₁	246	236	0.28
40	B₁	162	156	4.96
41	B₁	56	53	0.18
42	B₂	3141	3014	21.77
43	B₂	3070	2945	0.33
44	B₂	3052	2928	41.67
45	B₂	2974	2853	11.32
46	B₂	1519	1457	9.83
47	B₂	1507	1446	1.48
48	B₂	1493	1432	1.14
49	B₂	1429	1371	23.54
50	B₂	1417	1360	27.40
51	B₂	1325	1271	28.70
52	B₂	1197	1149	216.79
53	B₂	1138	1092	1.72
54	B₂	1078	1035	1.25
55	B₂	910	873	0.32
56	B₂	518	497	5.06
57	B₂	251	241	0.69

Unscaled Zero Point Vibrational Energy (zpe) 42759.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 41023.4 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 QCISD/cc-pVDZ

A	B	C
0.44566	0.02647	0.02572

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.397
C2	0.000	1.175	-0.393
C3	0.000	-1.175	-0.393
C4	0.000	2.384	0.536
C5	0.000	-2.384	0.536
C6	0.000	3.709	-0.236
C7	0.000	-3.709	-0.236
H8	0.895	1.198	-1.055
H9	-0.895	1.198	-1.055
H10	-0.895	-1.198	-1.055
H11	0.895	-1.198	-1.055
H12	0.888	2.319	1.193
H13	-0.888	2.319	1.193
H14	-0.888	-2.319	1.193
H15	0.888	-2.319	1.193
H16	0.000	4.572	0.453
H17	-0.894	3.795	-0.883
H18	0.894	3.795	-0.883
H19	0.000	-4.572	0.453
H20	0.894	-3.795	-0.883
H21	-0.894	-3.795	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4152	1.4152	2.3880	2.3880	3.7626	3.7626	2.0843	2.0843	2.0843	2.0843	2.6079	2.6079	2.6079	2.6079	4.5724	4.1030	4.1030	4.5724	4.1030	4.1030
C2	1.4152		2.3491	1.5251	3.6778	2.5393	4.8861	1.1140	1.1140	2.6207	2.6207	2.1478	2.1478	3.9382	3.9382	3.5012	2.8113	2.8113	5.8085	5.0726	5.0726
C3	1.4152	2.3491		3.6778	1.5251	4.8861	2.5393	2.6207	2.6207	1.1140	1.1140	3.9382	3.9382	2.1478	2.1478	5.8085	5.0726	5.0726	3.5012	2.8113	2.8113
C4	2.3880	1.5251	3.6778		4.7679	1.5337	6.1417	2.1775	2.1775	4.0203	4.0203	1.1062	1.1062	4.8311	4.8311	2.1897	2.1914	2.1914	6.9565	6.4021	6.4021
C5	2.3880	3.6778	1.5251	4.7679		6.1417	1.5337	4.0203	4.0203	2.1775	2.1775	4.8311	4.8311	1.1062	1.1062	6.9565	6.4021	6.4021	2.1897	2.1914	2.1914
C6	3.7626	2.5393	4.8861	1.5337	6.1417		7.4181	2.7892	2.7892	5.0546	5.0546	2.1820	2.1820	6.2586	6.2586	1.1043	1.1064	1.1064	8.3097	7.5843	7.5843
C7	3.7626	4.8861	2.5393	6.1417	1.5337	7.4181		5.0546	5.0546	2.7892	2.7892	6.2586	6.2586	2.1820	2.1820	8.3097	7.5843	7.5843	1.1043	1.1064	1.1064
H8	2.0843	1.1140	2.6207	2.1775	4.0203	2.7892	5.0546		1.7907	2.9907	2.3954	2.5123	3.0809	4.5390	4.1740	3.8030	3.1582	2.6027	6.0305	4.9953	5.3059
H9	2.0843	1.1140	2.6207	2.1775	4.0203	2.7892	5.0546	1.7907		2.3954	2.9907	3.0809	2.5123	4.1740	4.5390	3.8030	2.6027	3.1582	6.0305	5.3059	4.9953
H10	2.0843	2.6207	1.1140	4.0203	2.1775	5.0546	2.7892	2.9907	2.3954		1.7907	4.5390	4.1740	2.5123	3.0809	6.0305	4.9953	5.3059	3.8030	3.1582	2.6027
H11	2.0843	2.6207	1.1140	4.0203	2.1775	5.0546	2.7892	2.3954	2.9907	1.7907		4.1740	4.5390	3.0809	2.5123	6.0305	5.3059	4.9953	3.8030	2.6027	3.1582
H12	2.6079	2.1478	3.9382	1.1062	4.8311	2.1820	6.2586	2.5123	3.0809	4.5390	4.1740		1.7761	4.9669	4.6385	2.5319	3.1078	2.5465	6.9875	6.4566	6.6979
H13	2.6079	2.1478	3.9382	1.1062	4.8311	2.1820	6.2586	3.0809	2.5123	4.1740	4.5390	1.7761		4.6385	4.9669	2.5319	2.5465	3.1078	6.9875	6.6979	6.4566
H14	2.6079	3.9382	2.1478	4.8311	1.1062	6.2586	2.1820	4.5390	4.1740	2.5123	3.0809	4.9669	4.6385		1.7761	6.9875	6.4566	6.6979	2.5319	3.1078	2.5465
H15	2.6079	3.9382	2.1478	4.8311	1.1062	6.2586	2.1820	4.1740	4.5390	3.0809	2.5123	4.6385	4.9669	1.7761		6.9875	6.6979	6.4566	2.5319	2.5465	3.1078
H16	4.5724	3.5012	5.8085	2.1897	6.9565	1.1043	8.3097	3.8030	3.8030	6.0305	6.0305	2.5319	2.5319	6.9875	6.9875		1.7853	1.7853	9.1441	8.5197	8.5197
H17	4.1030	2.8113	5.0726	2.1914	6.4021	1.1064	7.5843	3.1582	2.6027	4.9953	5.3059	3.1078	2.5465	6.4566	6.6979	1.7853		1.7870	8.5197	7.7969	7.5893
H18	4.1030	2.8113	5.0726	2.1914	6.4021	1.1064	7.5843	2.6027	3.1582	5.3059	4.9953	2.5465	3.1078	6.6979	6.4566	1.7853	1.7870		8.5197	7.5893	7.7969
H19	4.5724	5.8085	3.5012	6.9565	2.1897	8.3097	1.1043	6.0305	6.0305	3.8030	3.8030	6.9875	6.9875	2.5319	2.5319	9.1441	8.5197	8.5197		1.7853	1.7853
H20	4.1030	5.0726	2.8113	6.4021	2.1914	7.5843	1.1064	4.9953	5.3059	3.1582	2.6027	6.4566	6.6979	3.1078	2.5465	8.5197	7.7969	7.5893	1.7853		1.7870
H21	4.1030	5.0726	2.8113	6.4021	2.1914	7.5843	1.1064	5.3059	4.9953	2.6027	3.1582	6.6979	6.4566	2.5465	3.1078	8.5197	7.5893	7.7969	1.7853	1.7870

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.559	O1	C2	H8	110.423
O1	C2	H9	110.423	O1	C3	C5	108.559
O1	C3	H10	110.423	O1	C3	H11	110.423
C2	O1	C3	112.184	C2	C4	C6	112.237
C2	C4	H12	108.371	C2	C4	H13	108.371
C3	C5	C7	112.237	C3	C5	H14	108.371
C3	C5	H15	108.371	C4	C2	H8	110.231
C4	C2	H9	110.231	C4	C6	H16	111.166
C4	C6	H17	111.175	C4	C6	H18	111.175
C5	C3	H10	110.231	C5	C3	H11	110.231
C5	C7	H19	111.166	C5	C7	H20	111.175
C5	C7	H21	111.175	C6	C4	H12	110.445
C6	C4	H13	110.445	C7	C5	H14	110.445
C7	C5	H15	110.445	H8	C2	H9	106.974
H10	C3	H11	106.974	H12	C4	H13	106.787
H14	C5	H15	106.787	H16	C6	H17	107.717
H16	C6	H18	107.717	H17	C6	H18	107.720
H19	C7	H20	107.717	H19	C7	H21	107.717
H20	C7	H21	107.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: QCISD/cc-pVDZ

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 C3H7OC3H7 (di-n-propyl ether)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)