CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-276.399231
Energy at 298.15K	-276.416447
Nuclear repulsion energy	306.341329

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2986	54.76
2	A₁	3041	2920	36.44
3	A₁	3030	2909	139.48
4	A₁	3018	2898	8.61
5	A₁	3011	2892	0.22
6	A₁	1547	1485	4.43
7	A₁	1534	1473	0.72
8	A₁	1520	1459	0.08
9	A₁	1516	1456	0.01
10	A₁	1441	1384	1.83
11	A₁	1422	1365	0.26
12	A₁	1337	1283	0.02
13	A₁	1166	1120	0.81
14	A₁	1074	1031	0.51
15	A₁	1004	965	0.02
16	A₁	925	888	1.17
17	A₁	417	400	0.05
18	A₁	302	290	0.00
19	A₁	98	94	0.01
20	A₂	3105	2982	0.00
21	A₂	3062	2940	0.00
22	A₂	3036	2916	0.00
23	A₂	1529	1469	0.00
24	A₂	1350	1297	0.00
25	A₂	1342	1289	0.00
26	A₂	1259	1209	0.00
27	A₂	1040	999	0.00
28	A₂	858	824	0.00
29	A₂	746	717	0.00
30	A₂	246	236	0.00
31	A₂	146	141	0.00
32	A₂	83	80	0.00
33	B₁	3106	2982	139.57
34	B₁	3073	2951	116.76
35	B₁	3048	2927	0.19
36	B₁	3031	2910	0.07
37	B₁	1530	1469	11.49
38	B₁	1356	1302	0.71
39	B₁	1310	1258	0.12
40	B₁	1222	1174	0.06
41	B₁	951	913	0.75
42	B₁	783	752	1.29
43	B₁	740	711	4.94
44	B₁	248	238	0.00
45	B₁	151	145	0.00
46	B₁	68	65	0.00
47	B₂	3110	2986	35.45
48	B₂	3041	2920	48.46
49	B₂	3026	2906	0.00
50	B₂	3011	2891	0.01
51	B₂	1541	1480	0.65
52	B₂	1526	1465	0.86
53	B₂	1515	1455	0.40
54	B₂	1442	1385	0.39
55	B₂	1427	1371	0.76
56	B₂	1389	1334	3.20
57	B₂	1275	1224	6.15
58	B₂	1100	1056	3.38
59	B₂	1073	1030	0.19
60	B₂	1046	1005	0.07
61	B₂	889	853	1.85
62	B₂	481	462	0.09
63	B₂	244	234	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48032.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 46125.2 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 B3LYP/6-31G*

A	B	C
0.40200	0.02398	0.02332

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.495
C2	0.000	1.284	-0.345
C3	0.000	-1.284	-0.345
C4	0.000	2.568	0.494
C5	0.000	-2.568	0.494
C6	0.000	3.844	-0.352
C7	0.000	-3.844	-0.352
H8	-0.878	0.000	1.158
H9	0.878	0.000	1.158
H10	-0.878	1.285	-1.008
H11	0.878	1.285	-1.008
H12	0.878	-1.285	-1.008
H13	-0.878	-1.285	-1.008
H14	0.878	2.567	1.156
H15	-0.878	2.567	1.156
H16	-0.878	-2.567	1.156
H17	0.878	-2.567	1.156
H18	0.000	4.742	0.275
H19	0.885	3.890	-1.000
H20	-0.885	3.890	-1.000
H21	0.000	-4.742	0.275
H22	-0.885	-3.890	-1.000
H23	0.885	-3.890	-1.000

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		1.5338	1.5338	2.5676	2.5676	3.9362	3.9362	1.1004	1.1004	2.1633	2.1633	2.1633	2.1633	2.7925	2.7925	2.7925	2.7925	4.7476	4.2603	4.2603	4.7476	4.2603	4.2603
C2	1.5338		2.5670	1.5340	3.9415	2.5604	5.1275	2.1626	2.1626	1.1004	1.1004	2.7939	2.7939	2.1614	2.1614	4.2251	4.2251	3.5141	2.8295	2.8295	6.0579	5.2895	5.2895
C3	1.5338	2.5670		3.9415	1.5340	5.1275	2.5604	2.1626	2.1626	2.7939	2.7939	1.1004	1.1004	4.2251	4.2251	2.1614	2.1614	6.0579	5.2895	5.2895	3.5141	2.8295	2.8295
C4	2.5676	1.5340	3.9415		5.1353	1.5317	6.4673	2.7936	2.7936	2.1620	2.1620	4.2270	4.2270	1.0994	1.0994	5.2511	5.2511	2.1859	2.1828	2.1828	7.3134	6.6872	6.6872
C5	2.5676	3.9415	1.5340	5.1353		6.4673	1.5317	2.7936	2.7936	4.2270	4.2270	2.1620	2.1620	5.2511	5.2511	1.0994	1.0994	7.3134	6.6872	6.6872	2.1859	2.1828	2.1828
C6	3.9362	2.5604	5.1275	1.5317	6.4673		7.6879	4.2223	4.2223	2.7841	2.7841	5.2443	5.2443	2.1628	2.1628	6.6444	6.6444	1.0962	1.0971	1.0971	8.6094	7.8114	7.8114
C7	3.9362	5.1275	2.5604	6.4673	1.5317	7.6879		4.2223	4.2223	5.2443	5.2443	2.7841	2.7841	6.6444	6.6444	2.1628	2.1628	8.6094	7.8114	7.8114	1.0962	1.0971	1.0971
H8	1.1004	2.1626	2.1626	2.7936	2.7936	4.2223	4.2223		1.7566	2.5180	3.0701	3.0701	2.5180	3.1103	2.5671	2.5671	3.1103	4.9032	4.7851	4.4485	4.9032	4.4485	4.7851
H9	1.1004	2.1626	2.1626	2.7936	2.7936	4.2223	4.2223	1.7566		3.0701	2.5180	2.5180	3.0701	2.5671	3.1103	3.1103	2.5671	4.9032	4.4485	4.7851	4.9032	4.7851	4.4485
H10	2.1633	1.1004	2.7939	2.1620	4.2270	2.7841	5.2443	2.5180	3.0701		1.7566	3.1122	2.5691	3.0680	2.5157	4.4180	4.7542	3.7915	3.1459	2.6057	6.2244	5.1748	5.4668
H11	2.1633	1.1004	2.7939	2.1620	4.2270	2.7841	5.2443	3.0701	2.5180	1.7566		2.5691	3.1122	2.5157	3.0680	4.7542	4.4180	3.7915	2.6057	3.1459	6.2244	5.4668	5.1748
H12	2.1633	2.7939	1.1004	4.2270	2.1620	5.2443	2.7841	3.0701	2.5180	3.1122	2.5691		1.7566	4.4180	4.7542	3.0680	2.5157	6.2244	5.1748	5.4668	3.7915	3.1459	2.6057
H13	2.1633	2.7939	1.1004	4.2270	2.1620	5.2443	2.7841	2.5180	3.0701	2.5691	3.1122	1.7566		4.7542	4.4180	2.5157	3.0680	6.2244	5.4668	5.1748	3.7915	2.6057	3.1459
H14	2.7925	2.1614	4.2251	1.0994	5.2511	2.1628	6.6444	3.1103	2.5671	3.0680	2.5157	4.4180	4.7542		1.7557	5.4260	5.1341	2.5059	2.5298	3.0832	7.4146	7.0322	6.8078
H15	2.7925	2.1614	4.2251	1.0994	5.2511	2.1628	6.6444	2.5671	3.1103	2.5157	3.0680	4.7542	4.4180	1.7557		5.1341	5.4260	2.5059	3.0832	2.5298	7.4146	6.8078	7.0322
H16	2.7925	4.2251	2.1614	5.2511	1.0994	6.6444	2.1628	2.5671	3.1103	4.4180	4.7542	3.0680	2.5157	5.4260	5.1341		1.7557	7.4146	7.0322	6.8078	2.5059	2.5298	3.0832
H17	2.7925	4.2251	2.1614	5.2511	1.0994	6.6444	2.1628	3.1103	2.5671	4.7542	4.4180	2.5157	3.0680	5.1341	5.4260	1.7557		7.4146	6.8078	7.0322	2.5059	3.0832	2.5298
H18	4.7476	3.5141	6.0579	2.1859	7.3134	1.0962	8.6094	4.9032	4.9032	3.7915	3.7915	6.2244	6.2244	2.5059	2.5059	7.4146	7.4146		1.7706	1.7706	9.4850	8.7711	8.7711
H19	4.2603	2.8295	5.2895	2.1828	6.6872	1.0971	7.8114	4.7851	4.4485	3.1459	2.6057	5.1748	5.4668	2.5298	3.0832	7.0322	6.8078	1.7706		1.7690	8.7711	7.9790	7.7804
H20	4.2603	2.8295	5.2895	2.1828	6.6872	1.0971	7.8114	4.4485	4.7851	2.6057	3.1459	5.4668	5.1748	3.0832	2.5298	6.8078	7.0322	1.7706	1.7690		8.7711	7.7804	7.9790
H21	4.7476	6.0579	3.5141	7.3134	2.1859	8.6094	1.0962	4.9032	4.9032	6.2244	6.2244	3.7915	3.7915	7.4146	7.4146	2.5059	2.5059	9.4850	8.7711	8.7711		1.7706	1.7706
H22	4.2603	5.2895	2.8295	6.6872	2.1828	7.8114	1.0971	4.4485	4.7851	5.1748	5.4668	3.1459	2.6057	7.0322	6.8078	2.5298	3.0832	8.7711	7.9790	7.7804	1.7706		1.7690
H23	4.2603	5.2895	2.8295	6.6872	2.1828	7.8114	1.0971	4.7851	4.4485	5.4668	5.1748	2.6057	3.1459	6.8078	7.0322	3.0832	2.5298	8.7711	7.7804	7.9790	1.7706	1.7690

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.637	C1	C2	H10	109.308
C1	C2	H11	109.308	C1	C3	C5	113.637
C1	C3	H12	109.308	C1	C3	H13	109.308
C2	C1	C3	113.608	C2	C1	H8	109.258
C2	C1	H9	109.258	C2	C4	C6	113.267
C2	C4	H14	109.206	C2	C4	H15	109.206
C3	C1	H8	109.258	C3	C1	H9	109.258
C3	C5	C7	113.267	C3	C5	H16	109.206
C3	C5	H17	109.206	C4	C2	H10	109.198
C4	C2	H11	109.198	C4	C6	H18	111.493
C4	C6	H19	111.186	C4	C6	H20	111.186
C5	C3	H12	109.198	C5	C3	H13	109.198
C5	C7	H21	111.493	C5	C7	H22	111.186
C5	C7	H23	111.186	C6	C4	H14	109.470
C6	C4	H15	109.470	C7	C5	H16	109.470
C7	C5	H17	109.470	H8	C1	H9	105.916
H10	C2	H11	105.903	H12	C3	H13	105.903
H14	C4	H15	105.961	H16	C5	H17	105.961
H18	C6	H19	107.662	H18	C6	H20	107.662
H19	C6	H20	107.458	H21	C7	H22	107.662
H21	C7	H23	107.662	H22	C7	H23	107.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.246
3	C	-0.246
4	C	-0.246
5	C	-0.246
6	C	-0.441
7	C	-0.441
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.129
15	H	0.129
16	H	0.129
17	H	0.129
18	H	0.141
19	H	0.141
20	H	0.141
21	H	0.141
22	H	0.141
23	H	0.141

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	0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.290	0.000	0.000
y	0.000	-49.159	0.000
z	0.000	0.000	-48.478

Traceless
	x	y	z
x	1.528	0.000	0.000
y	0.000	-1.275	0.000
z	0.000	0.000	-0.253

Polar
3z²-r²	-0.507
x²-y²	1.869
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	9.986	0.000	0.000
y	0.000	13.828	0.000
z	0.000	0.000	10.252

<r²> (average value of r²) Å²

<r²>	479.246
(<r²>)^1/2	21.892

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3LYP/6-31G*

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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)