CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-275.453669
Energy at 298.15K	-275.471049
HF Energy	-274.426800
Nuclear repulsion energy	308.267930

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3014	39.44
2	A₁	3122	2924	23.86
3	A₁	3117	2919	97.89
4	A₁	3105	2907	24.20
5	A₁	3097	2900	0.24
6	A₁	1570	1470	5.01
7	A₁	1560	1461	0.01
8	A₁	1546	1448	0.02
9	A₁	1540	1442	0.00
10	A₁	1466	1373	2.42
11	A₁	1445	1353	0.09
12	A₁	1349	1264	0.03
13	A₁	1196	1120	0.57
14	A₁	1115	1045	0.65
15	A₁	1041	975	0.00
16	A₁	948	888	1.01
17	A₁	425	398	0.02
18	A₁	310	290	0.00
19	A₁	100	94	0.00
20	A₂	3216	3012	0.00
21	A₂	3171	2969	0.00
22	A₂	3146	2946	0.00
23	A₂	1560	1461	0.00
24	A₂	1370	1283	0.00
25	A₂	1362	1275	0.00
26	A₂	1285	1203	0.00
27	A₂	1052	985	0.00
28	A₂	870	815	0.00
29	A₂	754	706	0.00
30	A₂	261	244	0.00
31	A₂	146	137	0.00
32	A₂	75	70	0.00
33	B₁	3217	3012	88.63
34	B₁	3177	2976	105.82
35	B₁	3159	2958	0.62
36	B₁	3139	2940	0.15
37	B₁	1560	1461	10.77
38	B₁	1376	1289	0.83
39	B₁	1334	1249	0.23
40	B₁	1251	1171	0.02
41	B₁	965	903	0.51
42	B₁	793	743	0.90
43	B₁	744	697	3.79
44	B₁	263	247	0.00
45	B₁	148	138	0.00
46	B₁	65	61	0.00
47	B₂	3218	3014	25.95
48	B₂	3122	2924	40.43
49	B₂	3115	2917	0.04
50	B₂	3098	2901	0.01
51	B₂	1567	1468	0.92
52	B₂	1552	1454	0.59
53	B₂	1540	1442	0.20
54	B₂	1466	1372	0.64
55	B₂	1455	1363	0.61
56	B₂	1407	1317	2.17
57	B₂	1285	1203	3.58
58	B₂	1126	1055	1.95
59	B₂	1112	1042	1.32
60	B₂	1086	1017	0.03
61	B₂	916	858	1.89
62	B₂	491	460	0.08
63	B₂	249	233	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49266.7 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 46138.3 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 MP2/6-31G**

A	B	C
0.40454	0.02434	0.02365

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.275	-0.342
C3	0.000	-1.275	-0.342
C4	0.000	2.550	0.494
C5	0.000	-2.550	0.494
C6	0.000	3.816	-0.354
C7	0.000	-3.816	-0.354
H8	-0.876	0.000	1.153
H9	0.876	0.000	1.153
H10	-0.876	1.275	-0.999
H11	0.876	1.275	-0.999
H12	0.876	-1.275	-0.999
H13	-0.876	-1.275	-0.999
H14	0.875	2.548	1.150
H15	-0.875	2.548	1.150
H16	-0.875	-2.548	1.150
H17	0.875	-2.548	1.150
H18	0.000	4.713	0.265
H19	0.881	3.852	-0.996
H20	-0.881	3.852	-0.996
H21	0.000	-4.713	0.265
H22	-0.881	-3.852	-0.996
H23	0.881	-3.852	-0.996

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		1.5256	1.5256	2.5501	2.5501	3.9098	3.9098	1.0947	1.0947	2.1512	2.1512	2.1512	2.1512	2.7720	2.7720	2.7720	2.7720	4.7184	4.2241	4.2241	4.7184	4.2241	4.2241
C2	1.5256		2.5491	1.5255	3.9151	2.5416	5.0907	2.1510	2.1510	1.0947	1.0947	2.7744	2.7744	2.1479	2.1479	4.1955	4.1955	3.4914	2.8014	2.8014	6.0179	5.2428	5.2428
C3	1.5256	2.5491		3.9151	1.5255	5.0907	2.5416	2.1510	2.1510	2.7744	2.7744	1.0947	1.0947	4.1955	4.1955	2.1479	2.1479	6.0179	5.2428	5.2428	3.4914	2.8014	2.8014
C4	2.5501	1.5255	3.9151		5.1002	1.5243	6.4226	2.7755	2.7755	2.1504	2.1504	4.1985	4.1985	1.0933	1.0933	5.2137	5.2137	2.1747	2.1664	2.1664	7.2664	6.6324	6.6324
C5	2.5501	3.9151	1.5255	5.1002		6.4226	1.5243	2.7755	2.7755	4.1985	4.1985	2.1504	2.1504	5.2137	5.2137	1.0933	1.0933	7.2664	6.6324	6.6324	2.1747	2.1664	2.1664
C6	3.9098	2.5416	5.0907	1.5243	6.4226		7.6323	4.1954	4.1954	2.7642	2.7642	5.2057	5.2057	2.1536	2.1536	6.5975	6.5975	1.0897	1.0903	1.0903	8.5513	7.7454	7.7454
C7	3.9098	5.0907	2.5416	6.4226	1.5243	7.6323		4.1954	4.1954	5.2057	5.2057	2.7642	2.7642	6.5975	6.5975	2.1536	2.1536	8.5513	7.7454	7.7454	1.0897	1.0903	1.0903
H8	1.0947	2.1510	2.1510	2.7755	2.7755	4.1954	4.1954		1.7517	2.5011	3.0534	3.0534	2.5011	3.0912	2.5477	2.5477	3.0912	4.8749	4.7480	4.4112	4.8749	4.4112	4.7480
H9	1.0947	2.1510	2.1510	2.7755	2.7755	4.1954	4.1954	1.7517		3.0534	2.5011	2.5011	3.0534	2.5477	3.0912	3.0912	2.5477	4.8749	4.4112	4.7480	4.8749	4.7480	4.4112
H10	2.1512	1.0947	2.7744	2.1504	4.1985	2.7642	5.2057	2.5011	3.0534		1.7513	3.0931	2.5495	3.0503	2.4979	4.3853	4.7218	3.7662	3.1189	2.5775	6.1818	5.1270	5.4195
H11	2.1512	1.0947	2.7744	2.1504	4.1985	2.7642	5.2057	3.0534	2.5011	1.7513		2.5495	3.0931	2.4979	3.0503	4.7218	4.3853	3.7662	2.5775	3.1189	6.1818	5.4195	5.1270
H12	2.1512	2.7744	1.0947	4.1985	2.1504	5.2057	2.7642	3.0534	2.5011	3.0931	2.5495		1.7513	4.3853	4.7218	3.0503	2.4979	6.1818	5.1270	5.4195	3.7662	3.1189	2.5775
H13	2.1512	2.7744	1.0947	4.1985	2.1504	5.2057	2.7642	2.5011	3.0534	2.5495	3.0931	1.7513		4.7218	4.3853	2.4979	3.0503	6.1818	5.4195	5.1270	3.7662	2.5775	3.1189
H14	2.7720	2.1479	4.1955	1.0933	5.2137	2.1536	6.5975	3.0912	2.5477	3.0503	2.4979	4.3853	4.7218		1.7497	5.3874	5.0954	2.4972	2.5118	3.0644	7.3663	6.9748	6.7503
H15	2.7720	2.1479	4.1955	1.0933	5.2137	2.1536	6.5975	2.5477	3.0912	2.4979	3.0503	4.7218	4.3853	1.7497		5.0954	5.3874	2.4972	3.0644	2.5118	7.3663	6.7503	6.9748
H16	2.7720	4.1955	2.1479	5.2137	1.0933	6.5975	2.1536	2.5477	3.0912	4.3853	4.7218	3.0503	2.4979	5.3874	5.0954		1.7497	7.3663	6.9748	6.7503	2.4972	2.5118	3.0644
H17	2.7720	4.1955	2.1479	5.2137	1.0933	6.5975	2.1536	3.0912	2.5477	4.7218	4.3853	2.4979	3.0503	5.0954	5.3874	1.7497		7.3663	6.7503	6.9748	2.4972	3.0644	2.5118
H18	4.7184	3.4914	6.0179	2.1747	7.2664	1.0897	8.5513	4.8749	4.8749	3.7662	3.7662	6.1818	6.1818	2.4972	2.4972	7.3663	7.3663		1.7625	1.7625	9.4254	8.7020	8.7020
H19	4.2241	2.8014	5.2428	2.1664	6.6324	1.0903	7.7454	4.7480	4.4112	3.1189	2.5775	5.1270	5.4195	2.5118	3.0644	6.9748	6.7503	1.7625		1.7611	8.7020	7.9032	7.7045
H20	4.2241	2.8014	5.2428	2.1664	6.6324	1.0903	7.7454	4.4112	4.7480	2.5775	3.1189	5.4195	5.1270	3.0644	2.5118	6.7503	6.9748	1.7625	1.7611		8.7020	7.7045	7.9032
H21	4.7184	6.0179	3.4914	7.2664	2.1747	8.5513	1.0897	4.8749	4.8749	6.1818	6.1818	3.7662	3.7662	7.3663	7.3663	2.4972	2.4972	9.4254	8.7020	8.7020		1.7625	1.7625
H22	4.2241	5.2428	2.8014	6.6324	2.1664	7.7454	1.0903	4.4112	4.7480	5.1270	5.4195	3.1189	2.5775	6.9748	6.7503	2.5118	3.0644	8.7020	7.9032	7.7045	1.7625		1.7611
H23	4.2241	5.2428	2.8014	6.6324	2.1664	7.7454	1.0903	4.7480	4.4112	5.4195	5.1270	2.5775	3.1189	6.7503	6.9748	3.0644	2.5118	8.7020	7.7045	7.9032	1.7625	1.7611

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.401	C1	C2	H10	109.266
C1	C2	H11	109.266	C1	C3	C5	113.401
C1	C3	H12	109.266	C1	C3	H13	109.266
C2	C1	C3	113.327	C2	C1	H8	109.248
C2	C1	H9	109.248	C2	C4	C6	112.897
C2	C4	H14	109.092	C2	C4	H15	109.092
C3	C1	H8	109.248	C3	C1	H9	109.248
C3	C5	C7	112.897	C3	C5	H16	109.092
C3	C5	H17	109.092	C4	C2	H10	109.205
C4	C2	H11	109.205	C4	C6	H18	111.521
C4	C6	H19	110.817	C4	C6	H20	110.817
C5	C3	H12	109.205	C5	C3	H13	109.205
C5	C7	H21	111.521	C5	C7	H22	110.817
C5	C7	H23	110.817	C6	C4	H14	109.624
C6	C4	H15	109.624	C7	C5	H16	109.624
C7	C5	H17	109.624	H8	C1	H9	106.281
H10	C2	H11	106.249	H12	C3	H13	106.249
H14	C4	H15	106.296	H16	C5	H17	106.296
H18	C6	H19	107.901	H18	C6	H20	107.901
H19	C6	H20	107.732	H21	C7	H22	107.901
H21	C7	H23	107.901	H22	C7	H23	107.732

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.202
2	C	-0.196
3	C	-0.196
4	C	-0.202
5	C	-0.202
6	C	-0.332
7	C	-0.332
8	H	0.101
9	H	0.101
10	H	0.100
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.103
15	H	0.103
16	H	0.103
17	H	0.103
18	H	0.109
19	H	0.108
20	H	0.108
21	H	0.109
22	H	0.108
23	H	0.108

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>	473.305
(<r²>)^1/2	21.756

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)