CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-274.471718
Energy at 298.15K	-274.489403
Nuclear repulsion energy	307.906480

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	2920	90.38
2	A₁	3154	2866	2.62
3	A₁	3151	2862	215.26
4	A₁	3140	2853	6.33
5	A₁	3135	2848	0.03
6	A₁	1632	1482	8.33
7	A₁	1620	1472	0.83
8	A₁	1609	1462	0.30
9	A₁	1606	1459	0.15
10	A₁	1542	1401	2.27
11	A₁	1526	1387	0.36
12	A₁	1429	1298	0.01
13	A₁	1246	1132	0.64
14	A₁	1132	1028	0.44
15	A₁	1061	964	0.01
16	A₁	980	890	0.69
17	A₁	446	405	0.01
18	A₁	319	290	0.00
19	A₁	107	97	0.00
20	A₂	3213	2919	0.00
21	A₂	3178	2887	0.00
22	A₂	3152	2864	0.00
23	A₂	1615	1467	0.00
24	A₂	1440	1309	0.00
25	A₂	1431	1300	0.00
26	A₂	1344	1221	0.00
27	A₂	1101	1000	0.00
28	A₂	909	826	0.00
29	A₂	787	715	0.00
30	A₂	264	240	0.00
31	A₂	151	137	0.00
32	A₂	78	71	0.00
33	B₁	3215	2921	279.15
34	B₁	3192	2900	73.75
35	B₁	3163	2874	0.39
36	B₁	3148	2860	0.05
37	B₁	1615	1467	12.48
38	B₁	1446	1314	0.83
39	B₁	1397	1269	0.23
40	B₁	1306	1187	0.01
41	B₁	1008	916	0.36
42	B₁	828	752	0.67
43	B₁	779	708	2.95
44	B₁	267	242	0.01
45	B₁	151	138	0.00
46	B₁	69	63	0.00
47	B₂	3214	2920	49.93
48	B₂	3153	2865	51.95
49	B₂	3146	2858	8.73
50	B₂	3133	2846	0.80
51	B₂	1626	1478	0.57
52	B₂	1612	1465	0.74
53	B₂	1605	1458	0.44
54	B₂	1550	1408	0.48
55	B₂	1537	1397	1.41
56	B₂	1488	1352	1.72
57	B₂	1361	1236	3.59
58	B₂	1170	1063	1.43
59	B₂	1133	1030	0.01
60	B₂	1100	1000	0.24
61	B₂	939	853	1.39
62	B₂	513	466	0.09
63	B₂	263	239	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50418.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 45804.8 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/6-311G**

A	B	C
0.40698	0.02418	0.02351

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.494
C2	0.000	1.278	-0.345
C3	0.000	-1.278	-0.345
C4	0.000	2.557	0.493
C5	0.000	-2.557	0.493
C6	0.000	3.829	-0.351
C7	0.000	-3.829	-0.351
H8	-0.872	0.000	1.148
H9	0.872	0.000	1.148
H10	-0.871	1.279	-0.999
H11	0.871	1.279	-0.999
H12	0.871	-1.279	-0.999
H13	-0.871	-1.279	-0.999
H14	0.871	2.558	1.146
H15	-0.871	2.558	1.146
H16	-0.871	-2.558	1.146
H17	0.871	-2.558	1.146
H18	0.000	4.717	0.275
H19	0.878	3.876	-0.991
H20	-0.878	3.876	-0.991
H21	0.000	-4.717	0.275
H22	-0.878	-3.876	-0.991
H23	0.878	-3.876	-0.991

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		1.5286	1.5286	2.5565	2.5565	3.9215	3.9215	1.0897	1.0897	2.1506	2.1506	2.1506	2.1506	2.7798	2.7798	2.7798	2.7798	4.7224	4.2420	4.2420	4.7224	4.2420	4.2420
C2	1.5286		2.5560	1.5287	3.9251	2.5514	5.1074	2.1498	2.1498	1.0897	1.0897	2.7797	2.7797	2.1497	2.1497	4.2068	4.2068	3.4948	2.8169	2.8169	6.0273	5.2675	5.2675
C3	1.5286	2.5560		3.9251	1.5287	5.1074	2.5514	2.1498	2.1498	2.7797	2.7797	1.0897	1.0897	4.2068	4.2068	2.1497	2.1497	6.0273	5.2675	5.2675	3.4948	2.8169	2.8169
C4	2.5565	1.5287	3.9251		5.1131	1.5274	6.4415	2.7792	2.7792	2.1490	2.1490	4.2071	4.2071	1.0888	1.0888	5.2290	5.2290	2.1718	2.1709	2.1709	7.2772	6.6592	6.6592
C5	2.5565	3.9251	1.5287	5.1131		6.4415	1.5274	2.7792	2.7792	4.2071	4.2071	2.1490	2.1490	5.2290	5.2290	1.0888	1.0888	7.2772	6.6592	6.6592	2.1718	2.1709	2.1709
C6	3.9215	2.5514	5.1074	1.5274	6.4415		7.6589	4.2037	4.2037	2.7719	2.7719	5.2228	5.2228	2.1490	2.1490	6.6181	6.6181	1.0864	1.0872	1.0872	8.5697	7.7811	7.7811
C7	3.9215	5.1074	2.5514	6.4415	1.5274	7.6589		4.2037	4.2037	5.2228	5.2228	2.7719	2.7719	6.6181	6.6181	2.1490	2.1490	8.5697	7.7811	7.7811	1.0864	1.0872	1.0872
H8	1.0897	2.1498	2.1498	2.7792	2.7792	4.2037	4.2037		1.7430	2.4993	3.0471	3.0471	2.4993	3.0950	2.5579	2.5579	3.0950	4.8760	4.7597	4.4266	4.8760	4.4266	4.7597
H9	1.0897	2.1498	2.1498	2.7792	2.7792	4.2037	4.2037	1.7430		3.0471	2.4993	2.4993	3.0471	2.5579	3.0950	3.0950	2.5579	4.8760	4.4266	4.7597	4.8760	4.7597	4.4266
H10	2.1506	1.0897	2.7797	2.1490	4.2071	2.7719	5.2228	2.4993	3.0471		1.7429	3.0957	2.5584	3.0455	2.4978	4.3963	4.7290	3.7688	3.1305	2.5963	6.1921	5.1547	5.4434
H11	2.1506	1.0897	2.7797	2.1490	4.2071	2.7719	5.2228	3.0471	2.4993	1.7429		2.5584	3.0957	2.4978	3.0455	4.7290	4.3963	3.7688	2.5963	3.1305	6.1921	5.4434	5.1547
H12	2.1506	2.7797	1.0897	4.2071	2.1490	5.2228	2.7719	3.0471	2.4993	3.0957	2.5584		1.7429	4.3963	4.7290	3.0455	2.4978	6.1921	5.1547	5.4434	3.7688	3.1305	2.5963
H13	2.1506	2.7797	1.0897	4.2071	2.1490	5.2228	2.7719	2.4993	3.0471	2.5584	3.0957	1.7429		4.7290	4.3963	2.4978	3.0455	6.1921	5.4434	5.1547	3.7688	2.5963	3.1305
H14	2.7798	2.1497	4.2068	1.0888	5.2290	2.1490	6.6181	3.0950	2.5579	3.0455	2.4978	4.3963	4.7290		1.7421	5.4042	5.1157	2.4863	2.5110	3.0599	7.3788	7.0011	6.7792
H15	2.7798	2.1497	4.2068	1.0888	5.2290	2.1490	6.6181	2.5579	3.0950	2.4978	3.0455	4.7290	4.3963	1.7421		5.1157	5.4042	2.4863	3.0599	2.5110	7.3788	6.7792	7.0011
H16	2.7798	4.2068	2.1497	5.2290	1.0888	6.6181	2.1490	2.5579	3.0950	4.3963	4.7290	3.0455	2.4978	5.4042	5.1157		1.7421	7.3788	7.0011	6.7792	2.4863	2.5110	3.0599
H17	2.7798	4.2068	2.1497	5.2290	1.0888	6.6181	2.1490	3.0950	2.5579	4.7290	4.3963	2.4978	3.0455	5.1157	5.4042	1.7421		7.3788	6.7792	7.0011	2.4863	3.0599	2.5110
H18	4.7224	3.4948	6.0273	2.1718	7.2772	1.0864	8.5697	4.8760	4.8760	3.7688	3.7688	6.1921	6.1921	2.4863	2.4863	7.3788	7.3788		1.7555	1.7555	9.4347	8.7299	8.7299
H19	4.2420	2.8169	5.2675	2.1709	6.6592	1.0872	7.7811	4.7597	4.4266	3.1305	2.5963	5.1547	5.4434	2.5110	3.0599	7.0011	6.7792	1.7555		1.7554	8.7299	7.9473	7.7510
H20	4.2420	2.8169	5.2675	2.1709	6.6592	1.0872	7.7811	4.4266	4.7597	2.5963	3.1305	5.4434	5.1547	3.0599	2.5110	6.7792	7.0011	1.7555	1.7554		8.7299	7.7510	7.9473
H21	4.7224	6.0273	3.4948	7.2772	2.1718	8.5697	1.0864	4.8760	4.8760	6.1921	6.1921	3.7688	3.7688	7.3788	7.3788	2.4863	2.4863	9.4347	8.7299	8.7299		1.7555	1.7555
H22	4.2420	5.2675	2.8169	6.6592	2.1709	7.7811	1.0872	4.4266	4.7597	5.1547	5.4434	3.1305	2.5963	7.0011	6.7792	2.5110	3.0599	8.7299	7.9473	7.7510	1.7555		1.7554
H23	4.2420	5.2675	2.8169	6.6592	2.1709	7.7811	1.0872	4.7597	4.4266	5.4434	5.1547	2.5963	3.1305	6.7792	7.0011	3.0599	2.5110	8.7299	7.7510	7.9473	1.7555	1.7554

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.479	C1	C2	H10	109.290
C1	C2	H11	109.290	C1	C3	C5	113.479
C1	C3	H12	109.290	C1	C3	H13	109.290
C2	C1	C3	113.448	C2	C1	H8	109.230
C2	C1	H9	109.230	C2	C4	C6	113.202
C2	C4	H14	109.267	C2	C4	H15	109.267
C3	C1	H8	109.230	C3	C1	H9	109.230
C3	C5	C7	113.202	C3	C5	H16	109.267
C3	C5	H17	109.267	C4	C2	H10	109.161
C4	C2	H11	109.161	C4	C6	H18	111.262
C4	C6	H19	111.141	C4	C6	H20	111.141
C5	C3	H12	109.161	C5	C3	H13	109.161
C5	C7	H21	111.262	C5	C7	H22	111.141
C5	C7	H23	111.141	C6	C4	H14	109.307
C6	C4	H15	109.307	C7	C5	H16	109.307
C7	C5	H17	109.307	H8	C1	H9	106.218
H10	C2	H11	106.203	H12	C3	H13	106.203
H14	C4	H15	106.256	H16	C5	H17	106.256
H18	C6	H19	107.731	H18	C6	H20	107.731
H19	C6	H20	107.661	H21	C7	H22	107.731
H21	C7	H23	107.731	H22	C7	H23	107.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	-0.177
3	C	-0.177
4	C	-0.195
5	C	-0.195
6	C	-0.232
7	C	-0.232
8	H	0.087
9	H	0.087
10	H	0.086
11	H	0.086
12	H	0.086
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.086
18	H	0.090
19	H	0.084
20	H	0.084
21	H	0.090
22	H	0.084
23	H	0.084

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	0.076	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.953	0.000	0.000
y	0.000	-50.365	0.000
z	0.000	0.000	-49.548

Traceless
	x	y	z
x	2.004	0.000	0.000
y	0.000	-1.615	0.000
z	0.000	0.000	-0.389

Polar
3z²-r²	-0.778
x²-y²	2.412
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	10.257	0.000	0.000
y	0.000	13.994	0.000
z	0.000	0.000	10.727

<r²> (average value of r²) Å²

<r²>	476.020
(<r²>)^1/2	21.818

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)