CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-312.415210
Energy at 298.15K	-312.430706
HF Energy	-312.415210
Nuclear repulsion energy	314.404259

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2989	45.30
2	A₁	3030	2932	57.97
3	A₁	3023	2924	11.84
4	A₁	2948	2852	95.33
5	A₁	1529	1480	3.85
6	A₁	1508	1459	5.94
7	A₁	1495	1446	0.00
8	A₁	1449	1402	0.42
9	A₁	1415	1369	1.97
10	A₁	1344	1301	1.94
11	A₁	1170	1132	2.05
12	A₁	1056	1021	7.00
13	A₁	991	959	19.97
14	A₁	925	894	5.33
15	A₁	433	419	0.62
16	A₁	316	306	0.35
17	A₁	105	101	0.20
18	A₂	3083	2982	0.00
19	A₂	3056	2957	0.00
20	A₂	2964	2868	0.00
21	A₂	1502	1453	0.00
22	A₂	1319	1276	0.00
23	A₂	1268	1227	0.00
24	A₂	1177	1139	0.00
25	A₂	900	871	0.00
26	A₂	764	739	0.00
27	A₂	230	222	0.00
28	A₂	135	131	0.00
29	A₂	72	70	0.00
30	B₁	3083	2983	124.53
31	B₁	3056	2957	5.25
32	B₁	2962	2865	98.30
33	B₁	1502	1453	13.47
34	B₁	1321	1278	0.76
35	B₁	1274	1233	2.74
36	B₁	1198	1159	4.36
37	B₁	911	882	2.44
38	B₁	766	741	2.97
39	B₁	232	225	0.28
40	B₁	154	149	5.35
41	B₁	54	53	0.24
42	B₂	3090	2989	23.91
43	B₂	3030	2931	6.05
44	B₂	3022	2924	37.62
45	B₂	2937	2841	15.87
46	B₂	1517	1468	7.14
47	B₂	1504	1456	0.00
48	B₂	1493	1445	3.01
49	B₂	1416	1370	8.26
50	B₂	1401	1356	20.18
51	B₂	1331	1288	11.44
52	B₂	1139	1102	256.79
53	B₂	1124	1088	3.63
54	B₂	1041	1008	0.30
55	B₂	897	868	1.26
56	B₂	513	497	4.57
57	B₂	254	246	0.61

Unscaled Zero Point Vibrational Energy (zpe) 42258.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 40885.3 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.45544	0.02640	0.02567

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.370
C2	0.000	1.186	-0.394
C3	0.000	-1.186	-0.394
C4	0.000	2.389	0.535
C5	0.000	-2.389	0.535
C6	0.000	3.716	-0.224
C7	0.000	-3.716	-0.224
H8	0.884	1.217	-1.049
H9	-0.884	1.217	-1.049
H10	-0.884	-1.217	-1.049
H11	0.884	-1.217	-1.049
H12	0.876	2.326	1.184
H13	-0.876	2.326	1.184
H14	-0.876	-2.326	1.184
H15	0.876	-2.326	1.184
H16	0.000	4.560	0.466
H17	-0.881	3.810	-0.861
H18	0.881	3.810	-0.861
H19	0.000	-4.560	0.466
H20	0.881	-3.810	-0.861
H21	-0.881	-3.810	-0.861

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		1.4111	1.4111	2.3950	2.3950	3.7632	3.7632	2.0675	2.0675	2.0675	2.0675	2.6154	2.6154	2.6154	2.6154	4.5613	4.0998	4.0998	4.5613	4.0998	4.0998
C2	1.4111		2.3720	1.5207	3.6942	2.5358	4.9050	1.1002	1.1002	2.6423	2.6423	2.1349	2.1349	3.9488	3.9488	3.4822	2.8071	2.8071	5.8104	5.0946	5.0946
C3	1.4111	2.3720		3.6942	1.5207	4.9050	2.5358	2.6423	2.6423	1.1002	1.1002	3.9488	3.9488	2.1349	2.1349	5.8104	5.0946	5.0946	3.4822	2.8071	2.8071
C4	2.3950	1.5207	3.6942		4.7786	1.5285	6.1523	2.1601	2.1601	4.0364	4.0364	1.0918	1.0918	4.8398	4.8398	2.1721	2.1782	2.1782	6.9500	6.4155	6.4155
C5	2.3950	3.6942	1.5207	4.7786		6.1523	1.5285	4.0364	4.0364	2.1601	2.1601	4.8398	4.8398	1.0918	1.0918	6.9500	6.4155	6.4155	2.1721	2.1782	2.1782
C6	3.7632	2.5358	4.9050	1.5285	6.1523		7.4320	2.7766	2.7766	5.0786	5.0786	2.1633	2.1633	6.2654	6.2654	1.0900	1.0916	1.0916	8.3050	7.6042	7.6042
C7	3.7632	4.9050	2.5358	6.1523	1.5285	7.4320		5.0786	5.0786	2.7766	2.7766	6.2654	6.2654	2.1633	2.1633	8.3050	7.6042	7.6042	1.0900	1.0916	1.0916
H8	2.0675	1.1002	2.6423	2.1601	4.0364	2.7766	5.0786		1.7680	3.0076	2.4331	2.4929	3.0517	4.5422	4.1873	3.7757	3.1430	2.6003	6.0372	5.0301	5.3309
H9	2.0675	1.1002	2.6423	2.1601	4.0364	2.7766	5.0786	1.7680		2.4331	3.0076	3.0517	2.4929	4.1873	4.5422	3.7757	2.6003	3.1430	6.0372	5.3309	5.0301
H10	2.0675	2.6423	1.1002	4.0364	2.1601	5.0786	2.7766	3.0076	2.4331		1.7680	4.5422	4.1873	2.4929	3.0517	6.0372	5.0301	5.3309	3.7757	3.1430	2.6003
H11	2.0675	2.6423	1.1002	4.0364	2.1601	5.0786	2.7766	2.4331	3.0076	1.7680		4.1873	4.5422	3.0517	2.4929	6.0372	5.3309	5.0301	3.7757	2.6003	3.1430
H12	2.6154	2.1349	3.9488	1.0918	4.8398	2.1633	6.2654	2.4929	3.0517	4.5422	4.1873		1.7523	4.9713	4.6522	2.5050	3.0775	2.5263	6.9790	6.4678	6.7023
H13	2.6154	2.1349	3.9488	1.0918	4.8398	2.1633	6.2654	3.0517	2.4929	4.1873	4.5422	1.7523		4.6522	4.9713	2.5050	2.5263	3.0775	6.9790	6.7023	6.4678
H14	2.6154	3.9488	2.1349	4.8398	1.0918	6.2654	2.1633	4.5422	4.1873	2.4929	3.0517	4.9713	4.6522		1.7523	6.9790	6.4678	6.7023	2.5050	3.0775	2.5263
H15	2.6154	3.9488	2.1349	4.8398	1.0918	6.2654	2.1633	4.1873	4.5422	3.0517	2.4929	4.6522	4.9713	1.7523		6.9790	6.7023	6.4678	2.5050	2.5263	3.0775
H16	4.5613	3.4822	5.8104	2.1721	6.9500	1.0900	8.3050	3.7757	3.7757	6.0372	6.0372	2.5050	2.5050	6.9790	6.9790		1.7605	1.7605	9.1207	8.5206	8.5206
H17	4.0998	2.8071	5.0946	2.1782	6.4155	1.0916	7.6042	3.1430	2.6003	5.0301	5.3309	3.0775	2.5263	6.4678	6.7023	1.7605		1.7628	8.5206	7.8213	7.6201
H18	4.0998	2.8071	5.0946	2.1782	6.4155	1.0916	7.6042	2.6003	3.1430	5.3309	5.0301	2.5263	3.0775	6.7023	6.4678	1.7605	1.7628		8.5206	7.6201	7.8213
H19	4.5613	5.8104	3.4822	6.9500	2.1721	8.3050	1.0900	6.0372	6.0372	3.7757	3.7757	6.9790	6.9790	2.5050	2.5050	9.1207	8.5206	8.5206		1.7605	1.7605
H20	4.0998	5.0946	2.8071	6.4155	2.1782	7.6042	1.0916	5.0301	5.3309	3.1430	2.6003	6.4678	6.7023	3.0775	2.5263	8.5206	7.8213	7.6201	1.7605		1.7628
H21	4.0998	5.0946	2.8071	6.4155	2.1782	7.6042	1.0916	5.3309	5.0301	2.6003	3.1430	6.7023	6.4678	2.5263	3.0775	8.5206	7.6201	7.8213	1.7605	1.7628

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	109.498	O1	C2	H8	110.216
O1	C2	H9	110.216	O1	C3	C5	109.498
O1	C3	H10	110.216	O1	C3	H11	110.216
C2	O1	C3	114.381	C2	C4	C6	112.534
C2	C4	H12	108.497	C2	C4	H13	108.497
C3	C5	C7	112.534	C3	C5	H14	108.497
C3	C5	H15	108.497	C4	C2	H8	109.976
C4	C2	H9	109.976	C4	C6	H16	110.995
C4	C6	H17	111.383	C4	C6	H18	111.383
C5	C3	H10	109.976	C5	C3	H11	109.976
C5	C7	H19	110.995	C5	C7	H20	111.383
C5	C7	H21	111.383	C6	C4	H12	110.190
C6	C4	H13	110.190	C7	C5	H14	110.190
C7	C5	H15	110.190	H8	C2	H9	106.929
H10	C3	H11	106.929	H12	C4	H13	106.740
H14	C5	H15	106.740	H16	C6	H17	107.603
H16	C6	H18	107.603	H17	C6	H18	107.687
H19	C7	H20	107.603	H19	C7	H21	107.603
H20	C7	H21	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.537
2	C	-0.059
3	C	-0.059
4	C	-0.191
5	C	-0.191
6	C	-0.718
7	C	-0.718
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.127
13	H	0.127
14	H	0.127
15	H	0.127
16	H	0.185
17	H	0.191
18	H	0.191
19	H	0.185
20	H	0.191
21	H	0.191

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

	x	y	z	Total
	0.000	0.000	-0.914	0.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.493	0.000	0.000
y	0.000	-44.595	0.000
z	0.000	0.000	-48.148

Traceless
	x	y	z
x	-0.121	0.000	0.000
y	0.000	2.726	0.000
z	0.000	0.000	-2.604

Polar
3z²-r²	-5.209
x²-y²	-1.898
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.679	0.000	0.000
y	0.000	15.552	0.000
z	0.000	0.000	11.455

<r²> (average value of r²) Å²

<r²>	436.269
(<r²>)^1/2	20.887

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

using model chemistry: B3LYPultrafine/aug-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 C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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