CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-274.506285
Energy at 298.15K	-274.523957
HF Energy	-274.506285
Nuclear repulsion energy	308.478961

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	2910	83.96
2	A₁	3152	2857	18.01
3	A₁	3149	2854	192.40
4	A₁	3137	2844	5.03
5	A₁	3132	2839	0.04
6	A₁	1633	1480	9.01
7	A₁	1620	1468	0.80
8	A₁	1608	1458	0.29
9	A₁	1606	1456	0.14
10	A₁	1540	1395	2.41
11	A₁	1528	1385	0.14
12	A₁	1433	1299	0.02
13	A₁	1246	1130	0.64
14	A₁	1129	1024	0.39
15	A₁	1059	960	0.02
16	A₁	979	887	0.63
17	A₁	447	405	0.01
18	A₁	319	289	0.00
19	A₁	107	97	0.00
20	A₂	3209	2908	0.00
21	A₂	3173	2876	0.00
22	A₂	3147	2852	0.00
23	A₂	1614	1463	0.00
24	A₂	1441	1306	0.00
25	A₂	1431	1297	0.00
26	A₂	1346	1220	0.00
27	A₂	1102	999	0.00
28	A₂	909	824	0.00
29	A₂	787	713	0.00
30	A₂	263	238	0.00
31	A₂	152	138	0.00
32	A₂	79	71	0.00
33	B₁	3210	2910	259.94
34	B₁	3188	2890	67.04
35	B₁	3158	2863	0.49
36	B₁	3143	2849	0.06
37	B₁	1614	1463	12.15
38	B₁	1446	1311	0.77
39	B₁	1399	1268	0.26
40	B₁	1310	1187	0.00
41	B₁	1008	914	0.28
42	B₁	828	751	0.66
43	B₁	779	706	3.33
44	B₁	266	241	0.00
45	B₁	152	138	0.00
46	B₁	69	63	0.00
47	B₂	3210	2909	48.50
48	B₂	3152	2857	54.19
49	B₂	3143	2849	4.86
50	B₂	3130	2837	0.63
51	B₂	1627	1475	0.54
52	B₂	1612	1461	0.74
53	B₂	1605	1455	0.44
54	B₂	1546	1401	0.21
55	B₂	1537	1394	1.36
56	B₂	1491	1351	1.79
57	B₂	1365	1237	4.31
58	B₂	1171	1061	1.14
59	B₂	1131	1025	0.00
60	B₂	1097	995	0.28
61	B₂	938	850	1.28
62	B₂	513	465	0.11
63	B₂	263	238	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50392.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 45675.3 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 HF/Def2TZVPP

A	B	C
0.40851	0.02427	0.02359

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.487
C2	0.000	1.286	-0.339
C3	0.000	-1.286	-0.339
C4	0.000	2.571	0.488
C5	0.000	-2.571	0.488
C6	0.000	3.846	-0.348
C7	0.000	-3.846	-0.348
H8	-0.871	0.000	1.139
H9	0.871	0.000	1.139
H10	-0.871	1.287	-0.991
H11	0.871	1.287	-0.991
H12	0.871	-1.287	-0.991
H13	-0.871	-1.287	-0.991
H14	0.870	2.570	1.140
H15	-0.870	2.570	1.140
H16	-0.870	-2.570	1.140
H17	0.870	-2.570	1.140
H18	0.000	4.737	0.272
H19	0.875	3.896	-0.988
H20	-0.875	3.896	-0.988
H21	0.000	-4.737	0.272
H22	-0.875	-3.896	-0.988
H23	0.875	-3.896	-0.988

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5284	1.5284	2.5707	2.5707	3.9361	3.9361	1.0880	1.0880	2.1452	2.1452	2.1452	2.1452	2.7908	2.7908	2.7908	2.7908	4.7424	4.2568	4.2568	4.7424	4.2568	4.2568
C2	1.5284		2.5715	1.5278	3.9440	2.5607	5.1321	2.1441	2.1441	1.0883	1.0883	2.7936	2.7936	2.1434	2.1434	4.2204	4.2204	3.5053	2.8283	2.8283	6.0541	5.2948	5.2948
C3	1.5284	2.5715		3.9440	1.5278	5.1321	2.5607	2.1441	2.1441	2.7936	2.7936	1.0883	1.0883	4.2204	4.2204	2.1434	2.1434	6.0541	5.2948	5.2948	3.5053	2.8283	2.8283
C4	2.5707	1.5278	3.9440		5.1414	1.5250	6.4713	2.7914	2.7914	2.1431	2.1431	4.2223	4.2223	1.0878	1.0878	5.2545	5.2545	2.1776	2.1679	2.1679	7.3114	6.6902	6.6902
C5	2.5707	3.9440	1.5278	5.1414		6.4713	1.5250	2.7914	2.7914	4.2223	4.2223	2.1431	2.1431	5.2545	5.2545	1.0878	1.0878	7.3114	6.6902	6.6902	2.1776	2.1679	2.1679
C6	3.9361	2.5607	5.1321	1.5250	6.4713		7.6928	4.2149	4.2149	2.7790	2.7790	5.2465	5.2465	2.1450	2.1450	6.6439	6.6439	1.0853	1.0854	1.0854	8.6062	7.8177	7.8177
C7	3.9361	5.1321	2.5607	6.4713	1.5250	7.6928		4.2149	4.2149	5.2465	5.2465	2.7790	2.7790	6.6439	6.6439	2.1450	2.1450	8.6062	7.8177	7.8177	1.0853	1.0854	1.0854
H8	1.0880	2.1441	2.1441	2.7914	2.7914	4.2149	4.2149		1.7422	2.4890	3.0383	3.0383	2.4890	3.1045	2.5700	2.5700	3.1045	4.8945	4.7700	4.4389	4.8945	4.4389	4.7700
H9	1.0880	2.1441	2.1441	2.7914	2.7914	4.2149	4.2149	1.7422		3.0383	2.4890	2.4890	3.0383	2.5700	3.1045	3.1045	2.5700	4.8945	4.4389	4.7700	4.8945	4.7700	4.4389
H10	2.1452	1.0883	2.7936	2.1431	4.2223	2.7790	5.2465	2.4890	3.0383		1.7426	3.1086	2.5742	3.0366	2.4874	4.4067	4.7384	3.7760	3.1392	2.6086	6.2168	5.1828	5.4691
H11	2.1452	1.0883	2.7936	2.1431	4.2223	2.7790	5.2465	3.0383	2.4890	1.7426		2.5742	3.1086	2.4874	3.0366	4.7384	4.4067	3.7760	2.6086	3.1392	6.2168	5.4691	5.1828
H12	2.1452	2.7936	1.0883	4.2223	2.1431	5.2465	2.7790	3.0383	2.4890	3.1086	2.5742		1.7426	4.4067	4.7384	3.0366	2.4874	6.2168	5.1828	5.4691	3.7760	3.1392	2.6086
H13	2.1452	2.7936	1.0883	4.2223	2.1431	5.2465	2.7790	2.4890	3.0383	2.5742	3.1086	1.7426		4.7384	4.4067	2.4874	3.0366	6.2168	5.4691	5.1828	3.7760	2.6086	3.1392
H14	2.7908	2.1434	4.2204	1.0878	5.2545	2.1450	6.6439	3.1045	2.5700	3.0366	2.4874	4.4067	4.7384		1.7409	5.4268	5.1400	2.4920	2.5075	3.0552	7.4102	7.0272	6.8070
H15	2.7908	2.1434	4.2204	1.0878	5.2545	2.1450	6.6439	2.5700	3.1045	2.4874	3.0366	4.7384	4.4067	1.7409		5.1400	5.4268	2.4920	3.0552	2.5075	7.4102	6.8070	7.0272
H16	2.7908	4.2204	2.1434	5.2545	1.0878	6.6439	2.1450	2.5700	3.1045	4.4067	4.7384	3.0366	2.4874	5.4268	5.1400		1.7409	7.4102	7.0272	6.8070	2.4920	2.5075	3.0552
H17	2.7908	4.2204	2.1434	5.2545	1.0878	6.6439	2.1450	3.1045	2.5700	4.7384	4.4067	2.4874	3.0366	5.1400	5.4268	1.7409		7.4102	6.8070	7.0272	2.4920	3.0552	2.5075
H18	4.7424	3.5053	6.0541	2.1776	7.3114	1.0853	8.6062	4.8945	4.8945	3.7760	3.7760	6.2168	6.2168	2.4920	2.4920	7.4102	7.4102		1.7497	1.7497	9.4750	8.7684	8.7684
H19	4.2568	2.8283	5.2948	2.1679	6.6902	1.0854	7.8177	4.7700	4.4389	3.1392	2.6086	5.1828	5.4691	2.5075	3.0552	7.0272	6.8070	1.7497		1.7501	8.7684	7.9855	7.7914
H20	4.2568	2.8283	5.2948	2.1679	6.6902	1.0854	7.8177	4.4389	4.7700	2.6086	3.1392	5.4691	5.1828	3.0552	2.5075	6.8070	7.0272	1.7497	1.7501		8.7684	7.7914	7.9855
H21	4.7424	6.0541	3.5053	7.3114	2.1776	8.6062	1.0853	4.8945	4.8945	6.2168	6.2168	3.7760	3.7760	7.4102	7.4102	2.4920	2.4920	9.4750	8.7684	8.7684		1.7497	1.7497
H22	4.2568	5.2948	2.8283	6.6902	2.1679	7.8177	1.0854	4.4389	4.7700	5.1828	5.4691	3.1392	2.6086	7.0272	6.8070	2.5075	3.0552	8.7684	7.9855	7.7914	1.7497		1.7501
H23	4.2568	5.2948	2.8283	6.6902	2.1679	7.8177	1.0854	4.7700	4.4389	5.4691	5.1828	2.6086	3.1392	6.8070	7.0272	3.0552	2.5075	8.7684	7.7914	7.9855	1.7497	1.7501

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.523	C1	C2	H10	108.968
C1	C2	H11	108.968	C1	C3	C5	114.523
C1	C3	H12	108.968	C1	C3	H13	108.968
C2	C1	C3	114.543	C2	C1	H8	108.902
C2	C1	H9	108.902	C2	C4	C6	114.027
C2	C4	H14	108.899	C2	C4	H15	108.899
C3	C1	H8	108.902	C3	C1	H9	108.902
C3	C5	C7	114.027	C3	C5	H16	108.899
C3	C5	H17	108.899	C4	C2	H10	108.849
C4	C2	H11	108.849	C4	C6	H18	111.969
C4	C6	H19	111.175	C4	C6	H20	111.175
C5	C3	H12	108.849	C5	C3	H13	108.849
C5	C7	H21	111.969	C5	C7	H22	111.175
C5	C7	H23	111.175	C6	C4	H14	109.218
C6	C4	H15	109.218	C7	C5	H16	109.218
C7	C5	H17	109.218	H8	C1	H9	106.379
H10	C2	H11	106.372	H12	C3	H13	106.372
H14	C4	H15	106.294	H16	C5	H17	106.294
H18	C6	H19	107.424	H18	C6	H20	107.424
H19	C6	H20	107.449	H21	C7	H22	107.424
H21	C7	H23	107.424	H22	C7	H23	107.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	C	-0.056
3	C	-0.056
4	C	-0.021
5	C	-0.021
6	C	-0.190
7	C	-0.190
8	H	0.030
9	H	0.030
10	H	0.029
11	H	0.029
12	H	0.029
13	H	0.029
14	H	0.026
15	H	0.026
16	H	0.026
17	H	0.026
18	H	0.060
19	H	0.047
20	H	0.047
21	H	0.060
22	H	0.047
23	H	0.047

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	0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.715	0.000	0.000
y	0.000	-50.491	0.000
z	0.000	0.000	-49.444

Traceless
	x	y	z
x	2.253	0.000	0.000
y	0.000	-1.911	0.000
z	0.000	0.000	-0.342

Polar
3z²-r²	-0.683
x²-y²	2.776
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	10.692	0.000	0.000
y	0.000	14.879	0.000
z	0.000	0.000	11.260

<r²> (average value of r²) Å²

<r²>	474.361
(<r²>)^1/2	21.780

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: HF/Def2TZVPP

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 C7H16 (heptane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)