CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-276.428663
Energy at 298.15K	-276.445864
Nuclear repulsion energy	306.244216

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2988	55.53
2	A₁	3029	2921	38.89
3	A₁	3021	2913	157.28
4	A₁	3009	2901	11.81
5	A₁	3003	2896	0.23
6	A₁	1519	1465	10.20
7	A₁	1507	1453	1.04
8	A₁	1495	1442	0.12
9	A₁	1492	1438	0.02
10	A₁	1418	1367	3.11
11	A₁	1402	1352	0.22
12	A₁	1320	1273	0.04
13	A₁	1156	1114	0.75
14	A₁	1067	1029	0.70
15	A₁	996	960	0.00
16	A₁	918	885	1.08
17	A₁	417	402	0.02
18	A₁	301	290	0.00
19	A₁	98	95	0.00
20	A₂	3095	2984	0.00
21	A₂	3054	2945	0.00
22	A₂	3029	2921	0.00
23	A₂	1504	1450	0.00
24	A₂	1334	1286	0.00
25	A₂	1326	1278	0.00
26	A₂	1243	1198	0.00
27	A₂	1029	992	0.00
28	A₂	851	820	0.00
29	A₂	741	714	0.00
30	A₂	242	233	0.00
31	A₂	146	141	0.00
32	A₂	81	79	0.00
33	B₁	3095	2984	142.78
34	B₁	3065	2955	116.57
35	B₁	3041	2932	0.12
36	B₁	3024	2915	0.08
37	B₁	1504	1450	16.63
38	B₁	1340	1292	1.03
39	B₁	1294	1248	0.27
40	B₁	1206	1163	0.02
41	B₁	942	909	0.60
42	B₁	777	749	1.09
43	B₁	734	708	4.06
44	B₁	244	236	0.00
45	B₁	149	144	0.00
46	B₁	68	66	0.00
47	B₂	3099	2988	37.10
48	B₂	3029	2920	57.66
49	B₂	3017	2909	0.01
50	B₂	3003	2895	0.03
51	B₂	1514	1460	1.30
52	B₂	1500	1446	1.81
53	B₂	1491	1438	0.33
54	B₂	1419	1368	1.74
55	B₂	1406	1356	1.19
56	B₂	1371	1322	2.00
57	B₂	1260	1215	2.59
58	B₂	1089	1050	3.27
59	B₂	1066	1028	0.21
60	B₂	1039	1001	0.22
61	B₂	881	849	1.90
62	B₂	481	464	0.11
63	B₂	244	235	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47665.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 45959.3 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 B3LYP/6-31+G**

A	B	C
0.40233	0.02395	0.02329

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

Geometric Data calculated at B3LYP/6-31+G**

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	-0.344
C3	0.000	-1.284	-0.344
C4	0.000	2.570	0.494
C5	0.000	-2.570	0.494
C6	0.000	3.847	-0.353
C7	0.000	-3.847	-0.353
H8	-0.878	0.000	1.157
H9	0.878	0.000	1.157
H10	-0.878	1.285	-1.006
H11	0.878	1.285	-1.006
H12	0.878	-1.285	-1.006
H13	-0.878	-1.285	-1.006
H14	0.878	2.569	1.155
H15	-0.878	2.569	1.155
H16	-0.878	-2.569	1.155
H17	0.878	-2.569	1.155
H18	0.000	4.745	0.275
H19	0.884	3.893	-1.000
H20	-0.884	3.893	-1.000
H21	0.000	-4.745	0.275
H22	-0.884	-3.893	-1.000
H23	0.884	-3.893	-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		1.5342	1.5342	2.5697	2.5697	3.9393	3.9393	1.0999	1.0999	2.1628	2.1628	2.1628	2.1628	2.7943	2.7943	2.7943	2.7943	4.7500	4.2632	4.2632	4.7500	4.2632	4.2632
C2	1.5342		2.5686	1.5344	3.9441	2.5625	5.1312	2.1621	2.1621	1.1000	1.1000	2.7952	2.7952	2.1610	2.1610	4.2273	4.2273	3.5154	2.8317	2.8317	6.0608	5.2933	5.2933
C3	1.5342	2.5686		3.9441	1.5344	5.1312	2.5625	2.1621	2.1621	2.7952	2.7952	1.1000	1.1000	4.2273	4.2273	2.1610	2.1610	6.0608	5.2933	5.2933	3.5154	2.8317	2.8317
C4	2.5697	1.5344	3.9441		5.1394	1.5326	6.4722	2.7955	2.7955	2.1615	2.1615	4.2289	4.2289	1.0990	1.0990	5.2553	5.2553	2.1863	2.1831	2.1831	7.3179	6.6920	6.6920
C5	2.5697	3.9441	1.5344	5.1394		6.4722	1.5326	2.7955	2.7955	4.2289	4.2289	2.1615	2.1615	5.2553	5.2553	1.0990	1.0990	7.3179	6.6920	6.6920	2.1863	2.1831	2.1831
C6	3.9393	2.5625	5.1312	1.5326	6.4722		7.6937	4.2251	4.2251	2.7856	2.7856	5.2476	5.2476	2.1628	2.1628	6.6494	6.6494	1.0956	1.0966	1.0966	8.6146	7.8172	7.8172
C7	3.9393	5.1312	2.5625	6.4722	1.5326	7.6937		4.2251	4.2251	5.2476	5.2476	2.7856	2.7856	6.6494	6.6494	2.1628	2.1628	8.6146	7.8172	7.8172	1.0956	1.0966	1.0966
H8	1.0999	2.1621	2.1621	2.7955	2.7955	4.2251	4.2251		1.7568	2.5164	3.0690	3.0690	2.5164	3.1123	2.5694	2.5694	3.1123	4.9056	4.7873	4.4509	4.9056	4.4509	4.7873
H9	1.0999	2.1621	2.1621	2.7955	2.7955	4.2251	4.2251	1.7568		3.0690	2.5164	2.5164	3.0690	2.5694	3.1123	3.1123	2.5694	4.9056	4.4509	4.7873	4.9056	4.7873	4.4509
H10	2.1628	1.1000	2.7952	2.1615	4.2289	2.7856	5.2476	2.5164	3.0690		1.7567	3.1135	2.5706	3.0668	2.5142	4.4194	4.7555	3.7921	3.1477	2.6079	6.2269	5.1785	5.4703
H11	2.1628	1.1000	2.7952	2.1615	4.2289	2.7856	5.2476	3.0690	2.5164	1.7567		2.5706	3.1135	2.5142	3.0668	4.7555	4.4194	3.7921	2.6079	3.1477	6.2269	5.4703	5.1785
H12	2.1628	2.7952	1.1000	4.2289	2.1615	5.2476	2.7856	3.0690	2.5164	3.1135	2.5706		1.7567	4.4194	4.7555	3.0668	2.5142	6.2269	5.1785	5.4703	3.7921	3.1477	2.6079
H13	2.1628	2.7952	1.1000	4.2289	2.1615	5.2476	2.7856	2.5164	3.0690	2.5706	3.1135	1.7567		4.7555	4.4194	2.5142	3.0668	6.2269	5.4703	5.1785	3.7921	2.6079	3.1477
H14	2.7943	2.1610	4.2273	1.0990	5.2553	2.1628	6.6494	3.1123	2.5694	3.0668	2.5142	4.4194	4.7555		1.7556	5.4305	5.1389	2.5058	2.5294	3.0827	7.4193	7.0368	6.8126
H15	2.7943	2.1610	4.2273	1.0990	5.2553	2.1628	6.6494	2.5694	3.1123	2.5142	3.0668	4.7555	4.4194	1.7556		5.1389	5.4305	2.5058	3.0827	2.5294	7.4193	6.8126	7.0368
H16	2.7943	4.2273	2.1610	5.2553	1.0990	6.6494	2.1628	2.5694	3.1123	4.4194	4.7555	3.0668	2.5142	5.4305	5.1389		1.7556	7.4193	7.0368	6.8126	2.5058	2.5294	3.0827
H17	2.7943	4.2273	2.1610	5.2553	1.0990	6.6494	2.1628	3.1123	2.5694	4.7555	4.4194	2.5142	3.0668	5.1389	5.4305	1.7556		7.4193	6.8126	7.0368	2.5058	3.0827	2.5294
H18	4.7500	3.5154	6.0608	2.1863	7.3179	1.0956	8.6146	4.9056	4.9056	3.7921	3.7921	6.2269	6.2269	2.5058	2.5058	7.4193	7.4193		1.7696	1.7696	9.4898	8.7763	8.7763
H19	4.2632	2.8317	5.2933	2.1831	6.6920	1.0966	7.8172	4.7873	4.4509	3.1477	2.6079	5.1785	5.4703	2.5294	3.0827	7.0368	6.8126	1.7696		1.7687	8.7763	7.9848	7.7864
H20	4.2632	2.8317	5.2933	2.1831	6.6920	1.0966	7.8172	4.4509	4.7873	2.6079	3.1477	5.4703	5.1785	3.0827	2.5294	6.8126	7.0368	1.7696	1.7687		8.7763	7.7864	7.9848
H21	4.7500	6.0608	3.5154	7.3179	2.1863	8.6146	1.0956	4.9056	4.9056	6.2269	6.2269	3.7921	3.7921	7.4193	7.4193	2.5058	2.5058	9.4898	8.7763	8.7763		1.7696	1.7696
H22	4.2632	5.2933	2.8317	6.6920	2.1831	7.8172	1.0966	4.4509	4.7873	5.1785	5.4703	3.1477	2.6079	7.0368	6.8126	2.5294	3.0827	8.7763	7.9848	7.7864	1.7696		1.7687
H23	4.2632	5.2933	2.8317	6.6920	2.1831	7.8172	1.0966	4.7873	4.4509	5.4703	5.1785	2.6079	3.1477	6.8126	7.0368	3.0827	2.5294	8.7763	7.7864	7.9848	1.7696	1.7687

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.736	C1	C2	H10	109.271
C1	C2	H11	109.271	C1	C3	C5	113.736
C1	C3	H12	109.271	C1	C3	H13	109.271
C2	C1	C3	113.679	C2	C1	H8	109.221
C2	C1	H9	109.221	C2	C4	C6	113.338
C2	C4	H14	109.172	C2	C4	H15	109.172
C3	C1	H8	109.221	C3	C1	H9	109.221
C3	C5	C7	113.338	C3	C5	H16	109.172
C3	C5	H17	109.172	C4	C2	H10	109.150
C4	C2	H11	109.150	C4	C6	H18	111.494
C4	C6	H19	111.179	C4	C6	H20	111.179
C5	C3	H12	109.150	C5	C3	H13	109.150
C5	C7	H21	111.494	C5	C7	H22	111.179
C5	C7	H23	111.179	C6	C4	H14	109.439
C6	C4	H15	109.439	C7	C5	H16	109.439
C7	C5	H17	109.439	H8	C1	H9	105.993
H10	C2	H11	105.973	H12	C3	H13	105.973
H14	C4	H15	106.018	H16	C5	H17	106.018
H18	C6	H19	107.652	H18	C6	H20	107.652
H19	C6	H20	107.493	H21	C7	H22	107.652
H21	C7	H23	107.652	H22	C7	H23	107.493

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.179
2	C	-0.250
3	C	-0.250
4	C	-0.102
5	C	-0.102
6	C	-0.664
7	C	-0.664
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.136
18	H	0.143
19	H	0.144
20	H	0.144
21	H	0.143
22	H	0.144
23	H	0.144

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	0.083	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.251	0.000	0.000
y	0.000	-50.498	0.000
z	0.000	0.000	-49.959

Traceless
	x	y	z
x	1.978	0.000	0.000
y	0.000	-1.393	0.000
z	0.000	0.000	-0.584

Polar
3z²-r²	-1.169
x²-y²	2.247
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	10.871	0.000	0.000
y	0.000	15.376	0.000
z	0.000	0.000	11.800

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)