CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-273.126725
Energy at 298.15K	-273.143523
Nuclear repulsion energy	303.088161

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3478	3103	4.03
2	A₁	3343	2984	25.38
3	A₁	3337	2978	0.48
4	A₁	3328	2970	0.04
5	A₁	3310	2954	1.53
6	A₁	1703	1520	4.22
7	A₁	1695	1513	0.10
8	A₁	1676	1496	0.06
9	A₁	1668	1489	0.04
10	A₁	1580	1410	0.52
11	A₁	1541	1375	0.00
12	A₁	1437	1283	0.12
13	A₁	1242	1108	1.68
14	A₁	1148	1025	0.07
15	A₁	1084	968	0.25
16	A₁	996	889	2.01
17	A₁	429	383	0.19
18	A₁	310	276	0.01
19	A₁	102	91	0.06
20	A₂	3480	3106	0.00
21	A₂	3449	3078	0.00
22	A₂	3434	3064	0.00
23	A₂	1690	1508	0.00
24	A₂	1438	1283	0.00
25	A₂	1433	1278	0.00
26	A₂	1356	1210	0.00
27	A₂	1122	1001	0.00
28	A₂	922	823	0.00
29	A₂	791	706	0.00
30	A₂	232	207	0.00
31	A₂	136	122	0.00
32	A₂	80	71	0.00
33	B₁	3480	3106	10.04
34	B₁	3456	3084	16.63
35	B₁	3441	3071	0.54
36	B₁	3428	3060	0.02
37	B₁	1690	1508	6.80
38	B₁	1442	1287	0.09
39	B₁	1404	1253	0.04
40	B₁	1315	1174	0.36
41	B₁	1024	914	1.27
42	B₁	838	748	2.37
43	B₁	777	693	11.83
44	B₁	232	207	0.00
45	B₁	145	129	0.00
46	B₁	63	56	0.00
47	B₂	3478	3103	1.64
48	B₂	3341	2982	0.01
49	B₂	3332	2973	0.00
50	B₂	3310	2954	5.22
51	B₂	1701	1518	0.31
52	B₂	1686	1504	0.22
53	B₂	1670	1490	0.52
54	B₂	1580	1410	0.04
55	B₂	1557	1389	0.43
56	B₂	1500	1338	3.52
57	B₂	1368	1221	13.68
58	B₂	1184	1056	2.81
59	B₂	1145	1021	0.05
60	B₂	1123	1002	0.08
61	B₂	960	857	2.44
62	B₂	493	440	0.13
63	B₂	253	225	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52691.5 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 47021.9 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/STO-3G

A	B	C
0.39034	0.02350	0.02284

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
C2	0.000	1.296	-0.361
C3	0.000	-1.296	-0.361
C4	0.000	2.593	0.508
C5	0.000	-2.593	0.508
C6	0.000	3.886	-0.357
C7	0.000	-3.886	-0.357
H8	-0.889	0.000	1.163
H9	0.889	0.000	1.163
H10	-0.889	1.297	-1.016
H11	0.889	1.297	-1.016
H12	0.889	-1.297	-1.016
H13	-0.889	-1.297	-1.016
H14	0.889	2.591	1.163
H15	-0.889	2.591	1.163
H16	-0.889	-2.591	1.163
H17	0.889	-2.591	1.163
H18	0.000	4.781	0.283
H19	0.892	3.922	-1.002
H20	-0.892	3.922	-1.002
H21	0.000	-4.781	0.283
H22	-0.892	-3.922	-1.002
H23	0.892	-3.922	-1.002

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		1.5605	1.5605	2.5930	2.5930	3.9811	3.9811	1.1040	1.1040	2.1895	2.1895	2.1895	2.1895	2.8166	2.8166	2.8166	2.8166	4.7867	4.2963	4.2963	4.7867	4.2963	4.2963
C2	1.5605		2.5926	1.5607	3.9851	2.5896	5.1822	2.1891	2.1891	1.1040	1.1040	2.8185	2.8185	2.1883	2.1883	4.2691	4.2691	3.5441	2.8463	2.8463	6.1117	5.3328	5.3328
C3	1.5605	2.5926		3.9851	1.5607	5.1822	2.5896	2.1891	2.1891	2.8185	2.8185	1.1040	1.1040	4.2691	4.2691	2.1883	2.1883	6.1117	5.3328	5.3328	3.5441	2.8463	2.8463
C4	2.5930	1.5607	3.9851		5.1859	1.5558	6.5364	2.8182	2.8182	2.1888	2.1888	4.2712	4.2712	1.1040	1.1040	5.3005	5.3005	2.2000	2.2003	2.2003	7.3778	6.7470	6.7470
C5	2.5930	3.9851	1.5607	5.1859		6.5364	1.5558	2.8182	2.8182	4.2712	4.2712	2.1888	2.1888	5.3005	5.3005	1.1040	1.1040	7.3778	6.7470	6.7470	2.2000	2.2003	2.2003
C6	3.9811	2.5896	5.1822	1.5558	6.5364		7.7718	4.2664	4.2664	2.8153	2.8153	5.2995	5.2995	2.1858	2.1858	6.7123	6.7123	1.1010	1.1008	1.1008	8.6909	7.8852	7.8852
C7	3.9811	5.1822	2.5896	6.5364	1.5558	7.7718		4.2664	4.2664	5.2995	5.2995	2.8153	2.8153	6.7123	6.7123	2.1858	2.1858	8.6909	7.8852	7.8852	1.1010	1.1008	1.1008
H8	1.1040	2.1891	2.1891	2.8182	2.8182	4.2664	4.2664		1.7773	2.5358	3.0966	3.0966	2.5358	3.1422	2.5913	2.5913	3.1422	4.9423	4.8209	4.4801	4.9423	4.4801	4.8209
H9	1.1040	2.1891	2.1891	2.8182	2.8182	4.2664	4.2664	1.7773		3.0966	2.5358	2.5358	3.0966	2.5913	3.1422	3.1422	2.5913	4.9423	4.4801	4.8209	4.9423	4.8209	4.4801
H10	2.1895	1.1040	2.8185	2.1888	4.2712	2.8153	5.2995	2.5358	3.0966		1.7773	3.1444	2.5939	3.0954	2.5344	4.4571	4.7984	3.8234	3.1720	2.6252	6.2788	5.2192	5.5145
H11	2.1895	1.1040	2.8185	2.1888	4.2712	2.8153	5.2995	3.0966	2.5358	1.7773		2.5939	3.1444	2.5344	3.0954	4.7984	4.4571	3.8234	2.6252	3.1720	6.2788	5.5145	5.2192
H12	2.1895	2.8185	1.1040	4.2712	2.1888	5.2995	2.8153	3.0966	2.5358	3.1444	2.5939		1.7773	4.4571	4.7984	3.0954	2.5344	6.2788	5.2192	5.5145	3.8234	3.1720	2.6252
H13	2.1895	2.8185	1.1040	4.2712	2.1888	5.2995	2.8153	2.5358	3.0966	2.5939	3.1444	1.7773		4.7984	4.4571	2.5344	3.0954	6.2788	5.5145	5.2192	3.8234	2.6252	3.1720
H14	2.8166	2.1883	4.2691	1.1040	5.3005	2.1858	6.7123	3.1422	2.5913	3.0954	2.5344	4.4571	4.7984		1.7771	5.4788	5.1825	2.5221	2.5414	3.1029	7.4780	7.0910	6.8638
H15	2.8166	2.1883	4.2691	1.1040	5.3005	2.1858	6.7123	2.5913	3.1422	2.5344	3.0954	4.7984	4.4571	1.7771		5.1825	5.4788	2.5221	3.1029	2.5414	7.4780	6.8638	7.0910
H16	2.8166	4.2691	2.1883	5.3005	1.1040	6.7123	2.1858	2.5913	3.1422	4.4571	4.7984	3.0954	2.5344	5.4788	5.1825		1.7771	7.4780	7.0910	6.8638	2.5221	2.5414	3.1029
H17	2.8166	4.2691	2.1883	5.3005	1.1040	6.7123	2.1858	3.1422	2.5913	4.7984	4.4571	2.5344	3.0954	5.1825	5.4788	1.7771		7.4780	6.8638	7.0910	2.5221	3.1029	2.5414
H18	4.7867	3.5441	6.1117	2.2000	7.3778	1.1010	8.6909	4.9423	4.9423	3.8234	3.8234	6.2788	6.2788	2.5221	2.5221	7.4780	7.4780		1.7845	1.7845	9.5628	8.8430	8.8430
H19	4.2963	2.8463	5.3328	2.2003	6.7470	1.1008	7.8852	4.8209	4.4801	3.1720	2.6252	5.2192	5.5145	2.5414	3.1029	7.0910	6.8638	1.7845		1.7833	8.8430	8.0445	7.8444
H20	4.2963	2.8463	5.3328	2.2003	6.7470	1.1008	7.8852	4.4801	4.8209	2.6252	3.1720	5.5145	5.2192	3.1029	2.5414	6.8638	7.0910	1.7845	1.7833		8.8430	7.8444	8.0445
H21	4.7867	6.1117	3.5441	7.3778	2.2000	8.6909	1.1010	4.9423	4.9423	6.2788	6.2788	3.8234	3.8234	7.4780	7.4780	2.5221	2.5221	9.5628	8.8430	8.8430		1.7845	1.7845
H22	4.2963	5.3328	2.8463	6.7470	2.2003	7.8852	1.1008	4.4801	4.8209	5.2192	5.5145	3.1720	2.6252	7.0910	6.8638	2.5414	3.1029	8.8430	8.0445	7.8444	1.7845		1.7833
H23	4.2963	5.3328	2.8463	6.7470	2.2003	7.8852	1.1008	4.8209	4.4801	5.5145	5.2192	2.6252	3.1720	6.8638	7.0910	3.1029	2.5414	8.8430	7.8444	8.0445	1.7845	1.7833

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.354	C1	C2	H10	109.320
C1	C2	H11	109.320	C1	C3	C5	112.354
C1	C3	H12	109.320	C1	C3	H13	109.320
C2	C1	C3	112.342	C2	C1	H8	109.290
C2	C1	H9	109.290	C2	C4	C6	112.388
C2	C4	H14	109.210	C2	C4	H15	109.210
C3	C1	H8	109.290	C3	C1	H9	109.290
C3	C5	C7	112.388	C3	C5	H16	109.210
C3	C5	H17	109.210	C4	C2	H10	109.253
C4	C2	H11	109.253	C4	C6	H18	110.631
C4	C6	H19	110.674	C4	C6	H20	110.674
C5	C3	H12	109.253	C5	C3	H13	109.253
C5	C7	H21	110.631	C5	C7	H22	110.674
C5	C7	H23	110.674	C6	C4	H14	109.352
C6	C4	H15	109.352	C7	C5	H16	109.352
C7	C5	H17	109.352	H8	C1	H9	107.203
H10	C2	H11	107.207	H12	C3	H13	107.207
H14	C4	H15	107.191	H16	C5	H17	107.191
H18	C6	H19	108.288	H18	C6	H20	108.288
H19	C6	H20	108.196	H21	C7	H22	108.288
H21	C7	H23	108.288	H22	C7	H23	108.196

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.129
3	C	-0.129
4	C	-0.128
5	C	-0.128
6	C	-0.218
7	C	-0.218
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.065
12	H	0.065
13	H	0.065
14	H	0.066
15	H	0.066
16	H	0.066
17	H	0.066
18	H	0.071
19	H	0.070
20	H	0.070
21	H	0.071
22	H	0.070
23	H	0.070

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	0.020	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.266	0.000	0.000
y	0.000	-45.625	0.000
z	0.000	0.000	-44.920

Traceless
	x	y	z
x	1.006	0.000	0.000
y	0.000	-1.032	0.000
z	0.000	0.000	0.025

Polar
3z²-r²	0.051
x²-y²	1.359
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	5.283	0.000	0.000
y	0.000	7.147	0.000
z	0.000	0.000	5.335

<r²> (average value of r²) Å²

<r²>	486.195
(<r²>)^1/2	22.050

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)