CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-275.499523
Energy at 298.15K	-275.516869
HF Energy	-274.428424
Nuclear repulsion energy	308.458200

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3013	42.11
2	A₁	3112	2923	20.93
3	A₁	3107	2918	121.35
4	A₁	3094	2906	33.72
5	A₁	3087	2899	0.22
6	A₁	1556	1461	10.91
7	A₁	1546	1452	0.03
8	A₁	1535	1441	0.07
9	A₁	1529	1436	0.00
10	A₁	1457	1368	4.08
11	A₁	1437	1350	0.11
12	A₁	1343	1262	0.06
13	A₁	1192	1120	0.51
14	A₁	1113	1046	0.88
15	A₁	1038	975	0.02
16	A₁	945	888	0.88
17	A₁	426	400	0.00
18	A₁	310	291	0.00
19	A₁	100	94	0.00
20	A₂	3206	3011	0.00
21	A₂	3162	2970	0.00
22	A₂	3137	2946	0.00
23	A₂	1546	1452	0.00
24	A₂	1356	1274	0.00
25	A₂	1348	1266	0.00
26	A₂	1275	1197	0.00
27	A₂	1044	981	0.00
28	A₂	869	816	0.00
29	A₂	754	708	0.00
30	A₂	255	240	0.00
31	A₂	147	138	0.00
32	A₂	71	67	0.00
33	B₁	3206	3011	96.86
34	B₁	3169	2976	110.63
35	B₁	3150	2958	0.96
36	B₁	3130	2939	0.20
37	B₁	1546	1452	15.74
38	B₁	1362	1279	1.17
39	B₁	1322	1241	0.51
40	B₁	1242	1166	0.00
41	B₁	960	902	0.34
42	B₁	793	745	0.65
43	B₁	742	697	2.74
44	B₁	258	242	0.00
45	B₁	140	132	0.00
46	B₁	66	62	0.00
47	B₂	3208	3013	28.98
48	B₂	3111	2922	50.57
49	B₂	3106	2917	0.03
50	B₂	3088	2900	0.01
51	B₂	1553	1458	1.92
52	B₂	1539	1446	1.25
53	B₂	1528	1436	0.07
54	B₂	1457	1369	2.33
55	B₂	1446	1358	0.79
56	B₂	1400	1315	1.18
57	B₂	1280	1202	1.16
58	B₂	1124	1056	1.80
59	B₂	1110	1042	1.54
60	B₂	1083	1017	0.13
61	B₂	913	857	1.86
62	B₂	492	462	0.10
63	B₂	249	234	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49036.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 46054.7 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 MP2=FULL/6-31+G**

A	B	C
0.40469	0.02437	0.02369

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.274	-0.341
C3	0.000	-1.274	-0.341
C4	0.000	2.549	0.495
C5	0.000	-2.549	0.495
C6	0.000	3.813	-0.356
C7	0.000	-3.813	-0.356
H8	-0.877	0.000	1.151
H9	0.877	0.000	1.151
H10	-0.877	1.274	-0.996
H11	0.877	1.274	-0.996
H12	0.877	-1.274	-0.996
H13	-0.877	-1.274	-0.996
H14	0.876	2.546	1.149
H15	-0.876	2.546	1.149
H16	-0.876	-2.546	1.149
H17	0.876	-2.546	1.149
H18	0.000	4.710	0.262
H19	0.881	3.848	-0.997
H20	-0.881	3.848	-0.997
H21	0.000	-4.710	0.262
H22	-0.881	-3.848	-0.997
H23	0.881	-3.848	-0.997

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		1.5243	1.5243	2.5486	2.5486	3.9071	3.9071	1.0944	1.0944	2.1492	2.1492	2.1492	2.1492	2.7704	2.7704	2.7704	2.7704	4.7162	4.2204	4.2204	4.7162	4.2204	4.2204
C2	1.5243		2.5474	1.5243	3.9125	2.5394	5.0868	2.1490	2.1490	1.0944	1.0944	2.7726	2.7726	2.1460	2.1460	4.1925	4.1925	3.4892	2.7986	2.7986	6.0143	5.2378	5.2378
C3	1.5243	2.5474		3.9125	1.5243	5.0868	2.5394	2.1490	2.1490	2.7726	2.7726	1.0944	1.0944	4.1925	4.1925	2.1460	2.1460	6.0143	5.2378	5.2378	3.4892	2.7986	2.7986
C4	2.5486	1.5243	3.9125		5.0971	1.5238	6.4182	2.7740	2.7740	2.1485	2.1485	4.1954	4.1954	1.0929	1.0929	5.2107	5.2107	2.1742	2.1654	2.1654	7.2626	6.6268	6.6268
C5	2.5486	3.9125	1.5243	5.0971		6.4182	1.5238	2.7740	2.7740	4.1954	4.1954	2.1485	2.1485	5.2107	5.2107	1.0929	1.0929	7.2626	6.6268	6.6268	2.1742	2.1654	2.1654
C6	3.9071	2.5394	5.0868	1.5238	6.4182		7.6262	4.1928	4.1928	2.7616	2.7616	5.2015	5.2015	2.1529	2.1529	6.5932	6.5932	1.0894	1.0900	1.0900	8.5458	7.7379	7.7379
C7	3.9071	5.0868	2.5394	6.4182	1.5238	7.6262		4.1928	4.1928	5.2015	5.2015	2.7616	2.7616	6.5932	6.5932	2.1529	2.1529	8.5458	7.7379	7.7379	1.0894	1.0900	1.0900
H8	1.0944	2.1490	2.1490	2.7740	2.7740	4.1928	4.1928		1.7536	2.4970	3.0511	3.0511	2.4970	3.0909	2.5462	2.5462	3.0909	4.8731	4.7445	4.4070	4.8731	4.4070	4.7445
H9	1.0944	2.1490	2.1490	2.7740	2.7740	4.1928	4.1928	1.7536		3.0511	2.4970	2.4970	3.0511	2.5462	3.0909	3.0909	2.5462	4.8731	4.4070	4.7445	4.8731	4.7445	4.4070
H10	2.1492	1.0944	2.7726	2.1485	4.1954	2.7616	5.2015	2.4970	3.0511		1.7530	3.0925	2.5476	3.0479	2.4940	4.3811	4.7184	3.7632	3.1164	2.5739	6.1776	5.1216	5.4146
H11	2.1492	1.0944	2.7726	2.1485	4.1954	2.7616	5.2015	3.0511	2.4970	1.7530		2.5476	3.0925	2.4940	3.0479	4.7184	4.3811	3.7632	2.5739	3.1164	6.1776	5.4146	5.1216
H12	2.1492	2.7726	1.0944	4.1954	2.1485	5.2015	2.7616	3.0511	2.4970	3.0925	2.5476		1.7530	4.3811	4.7184	3.0479	2.4940	6.1776	5.1216	5.4146	3.7632	3.1164	2.5739
H13	2.1492	2.7726	1.0944	4.1954	2.1485	5.2015	2.7616	2.4970	3.0511	2.5476	3.0925	1.7530		4.7184	4.3811	2.4940	3.0479	6.1776	5.4146	5.1216	3.7632	2.5739	3.1164
H14	2.7704	2.1460	4.1925	1.0929	5.2107	2.1529	6.5932	3.0909	2.5462	3.0479	2.4940	4.3811	4.7184		1.7511	5.3851	5.0924	2.4972	2.5099	3.0632	7.3627	6.9694	6.7445
H15	2.7704	2.1460	4.1925	1.0929	5.2107	2.1529	6.5932	2.5462	3.0909	2.4940	3.0479	4.7184	4.3811	1.7511		5.0924	5.3851	2.4972	3.0632	2.5099	7.3627	6.7445	6.9694
H16	2.7704	4.1925	2.1460	5.2107	1.0929	6.5932	2.1529	2.5462	3.0909	4.3811	4.7184	3.0479	2.4940	5.3851	5.0924		1.7511	7.3627	6.9694	6.7445	2.4972	2.5099	3.0632
H17	2.7704	4.1925	2.1460	5.2107	1.0929	6.5932	2.1529	3.0909	2.5462	4.7184	4.3811	2.4940	3.0479	5.0924	5.3851	1.7511		7.3627	6.7445	6.9694	2.4972	3.0632	2.5099
H18	4.7162	3.4892	6.0143	2.1742	7.2626	1.0894	8.5458	4.8731	4.8731	3.7632	3.7632	6.1776	6.1776	2.4972	2.4972	7.3627	7.3627		1.7623	1.7623	9.4207	8.6950	8.6950
H19	4.2204	2.7986	5.2378	2.1654	6.6268	1.0900	7.7379	4.7445	4.4070	3.1164	2.5739	5.1216	5.4146	2.5099	3.0632	6.9694	6.7445	1.7623		1.7610	8.6950	7.8944	7.6955
H20	4.2204	2.7986	5.2378	2.1654	6.6268	1.0900	7.7379	4.4070	4.7445	2.5739	3.1164	5.4146	5.1216	3.0632	2.5099	6.7445	6.9694	1.7623	1.7610		8.6950	7.6955	7.8944
H21	4.7162	6.0143	3.4892	7.2626	2.1742	8.5458	1.0894	4.8731	4.8731	6.1776	6.1776	3.7632	3.7632	7.3627	7.3627	2.4972	2.4972	9.4207	8.6950	8.6950		1.7623	1.7623
H22	4.2204	5.2378	2.7986	6.6268	2.1654	7.7379	1.0900	4.4070	4.7445	5.1216	5.4146	3.1164	2.5739	6.9694	6.7445	2.5099	3.0632	8.6950	7.8944	7.6955	1.7623		1.7610
H23	4.2204	5.2378	2.7986	6.6268	2.1654	7.7379	1.0900	4.7445	4.4070	5.4146	5.1216	2.5739	3.1164	6.7445	6.9694	3.0632	2.5099	8.6950	7.6955	7.8944	1.7623	1.7610

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.434	C1	C2	H10	109.213
C1	C2	H11	109.213	C1	C3	C5	113.434
C1	C3	H12	109.213	C1	C3	H13	109.213
C2	C1	C3	113.351	C2	C1	H8	109.194
C2	C1	H9	109.194	C2	C4	C6	112.842
C2	C4	H14	109.043	C2	C4	H15	109.043
C3	C1	H8	109.194	C3	C1	H9	109.194
C3	C5	C7	112.842	C3	C5	H16	109.043
C3	C5	H17	109.043	C4	C2	H10	109.155
C4	C2	H11	109.155	C4	C6	H18	111.531
C4	C6	H19	110.784	C4	C6	H20	110.784
C5	C3	H12	109.155	C5	C3	H13	109.155
C5	C7	H21	111.531	C5	C7	H22	110.784
C5	C7	H23	110.784	C6	C4	H14	109.619
C6	C4	H15	109.619	C7	C5	H16	109.619
C7	C5	H17	109.619	H8	C1	H9	106.485
H10	C2	H11	106.432	H12	C3	H13	106.432
H14	C4	H15	106.471	H16	C5	H17	106.471
H18	C6	H19	107.917	H18	C6	H20	107.917
H19	C6	H20	107.760	H21	C7	H22	107.917
H21	C7	H23	107.917	H22	C7	H23	107.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2=FULL/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.269
3	C	-0.269
4	C	-0.164
5	C	-0.164
6	C	-0.519
7	C	-0.519
8	H	0.131
9	H	0.131
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.130
14	H	0.131
15	H	0.131
16	H	0.131
17	H	0.131
18	H	0.137
19	H	0.134
20	H	0.134
21	H	0.137
22	H	0.134
23	H	0.134

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<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: MP2=FULL/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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)