CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-49.079908
Energy at 298.15K	-49.096881
Nuclear repulsion energy	176.369257

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 B1B95/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3014	67.85
2	A₁	3069	2937	128.51
3	A₁	3066	2935	59.17
4	A₁	3061	2930	1.95
5	A₁	3054	2924	14.54
6	A₁	1502	1438	18.30
7	A₁	1495	1431	0.07
8	A₁	1481	1418	0.10
9	A₁	1477	1414	0.06
10	A₁	1410	1350	4.50
11	A₁	1388	1329	0.82
12	A₁	1285	1230	0.07
13	A₁	1154	1105	1.29
14	A₁	1085	1039	0.92
15	A₁	1023	979	0.00
16	A₁	911	872	2.47
17	A₁	395	378	0.08
18	A₁	296	283	0.01
19	A₁	91	87	0.01
20	A₂	3150	3015	0.00
21	A₂	3118	2985	0.00
22	A₂	3093	2961	0.00
23	A₂	1491	1427	0.00
24	A₂	1316	1259	0.00
25	A₂	1308	1252	0.00
26	A₂	1216	1164	0.00
27	A₂	1010	967	0.00
28	A₂	816	781	0.00
29	A₂	711	681	0.00
30	A₂	236	226	0.00
31	A₂	140	134	0.00
32	A₂	83	80	0.00
33	B₁	3151	3016	224.29
34	B₁	3134	3000	81.77
35	B₁	3111	2978	10.96
36	B₁	3085	2953	1.26
37	B₁	1491	1427	18.27
38	B₁	1321	1265	0.94
39	B₁	1271	1217	0.04
40	B₁	1148	1099	0.42
41	B₁	912	873	1.32
42	B₁	746	714	2.78
43	B₁	706	676	11.70
44	B₁	237	227	0.01
45	B₁	147	141	0.00
46	B₁	66	64	0.01
47	B₂	3148	3014	36.35
48	B₂	3067	2935	20.08
49	B₂	3065	2934	36.70
50	B₂	3052	2922	0.06
51	B₂	1501	1437	1.53
52	B₂	1487	1423	0.68
53	B₂	1476	1413	0.24
54	B₂	1420	1359	0.88
55	B₂	1405	1345	2.97
56	B₂	1344	1287	1.00
57	B₂	1226	1174	0.84
58	B₂	1093	1046	1.26
59	B₂	1077	1031	5.65
60	B₂	1062	1016	0.14
61	B₂	887	849	4.67
62	B₂	463	443	0.08
63	B₂	228	218	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47803.3 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 45757.3 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 B1B95/CEP-31G*

A	B	C
0.39407	0.02397	0.02328

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.506
C2	0.000	1.284	-0.343
C3	0.000	-1.284	-0.343
C4	0.000	2.571	0.502
C5	0.000	-2.571	0.502
C6	0.000	3.844	-0.363
C7	0.000	-3.844	-0.363
H8	-0.884	0.000	1.170
H9	0.884	0.000	1.170
H10	-0.883	1.284	-1.008
H11	0.883	1.284	-1.008
H12	0.883	-1.284	-1.008
H13	-0.883	-1.284	-1.008
H14	0.883	2.572	1.165
H15	-0.883	2.572	1.165
H16	-0.883	-2.572	1.165
H17	0.883	-2.572	1.165
H18	0.000	4.757	0.255
H19	0.889	3.878	-1.015
H20	-0.889	3.878	-1.015
H21	0.000	-4.757	0.255
H22	-0.889	-3.878	-1.015
H23	0.889	-3.878	-1.015

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		1.5395	1.5395	2.5707	2.5707	3.9412	3.9412	1.1049	1.1049	2.1725	2.1725	2.1725	2.1725	2.7979	2.7979	2.7979	2.7979	4.7632	4.2597	4.2597	4.7632	4.2597	4.2597
C2	1.5395		2.5676	1.5399	3.9462	2.5604	5.1279	2.1721	2.1721	1.1051	1.1051	2.7952	2.7952	2.1711	2.1711	4.2333	4.2333	3.5239	2.8236	2.8236	6.0699	5.2809	5.2809
C3	1.5395	2.5676		3.9462	1.5399	5.1279	2.5604	2.1721	2.1721	2.7952	2.7952	1.1051	1.1051	4.2333	4.2333	2.1711	2.1711	6.0699	5.2809	5.2809	3.5239	2.8236	2.8236
C4	2.5707	1.5399	3.9462		5.1414	1.5397	6.4730	2.7991	2.7991	2.1717	2.1717	4.2327	4.2327	1.1041	1.1041	5.2598	5.2598	2.1998	2.1914	2.1914	7.3315	6.6844	6.6844
C5	2.5707	3.9462	1.5399	5.1414		6.4730	1.5397	2.7991	2.7991	4.2327	4.2327	2.1717	2.1717	5.2598	5.2598	1.1041	1.1041	7.3315	6.6844	6.6844	2.1998	2.1914	2.1914
C6	3.9412	2.5604	5.1279	1.5397	6.4730		7.6882	4.2318	4.2318	2.7841	2.7841	5.2430	5.2430	2.1756	2.1756	6.6543	6.6543	1.1020	1.1030	1.1030	8.6229	7.8006	7.8006
C7	3.9412	5.1279	2.5604	6.4730	1.5397	7.6882		4.2318	4.2318	5.2430	5.2430	2.7841	2.7841	6.6543	6.6543	2.1756	2.1756	8.6229	7.8006	7.8006	1.1020	1.1030	1.1030
H8	1.1049	2.1721	2.1721	2.7991	2.7991	4.2318	4.2318		1.7673	2.5274	3.0838	3.0838	2.5274	3.1205	2.5719	2.5719	3.1205	4.9237	4.7912	4.4511	4.9237	4.4511	4.7912
H9	1.1049	2.1721	2.1721	2.7991	2.7991	4.2318	4.2318	1.7673		3.0838	2.5274	2.5274	3.0838	2.5719	3.1205	3.1205	2.5719	4.9237	4.4511	4.7912	4.9237	4.7912	4.4511
H10	2.1725	1.1051	2.7952	2.1717	4.2327	2.7841	5.2430	2.5274	3.0838		1.7666	3.1164	2.5673	3.0820	2.5253	4.4253	4.7649	3.7993	3.1423	2.5945	6.2336	5.1619	5.4578
H11	2.1725	1.1051	2.7952	2.1717	4.2327	2.7841	5.2430	3.0838	2.5274	1.7666		2.5673	3.1164	2.5253	3.0820	4.7649	4.4253	3.7993	2.5945	3.1423	6.2336	5.4578	5.1619
H12	2.1725	2.7952	1.1051	4.2327	2.1717	5.2430	2.7841	3.0838	2.5274	3.1164	2.5673		1.7666	4.4253	4.7649	3.0820	2.5253	6.2336	5.1619	5.4578	3.7993	3.1423	2.5945
H13	2.1725	2.7952	1.1051	4.2327	2.1717	5.2430	2.7841	2.5274	3.0838	2.5673	3.1164	1.7666		4.7649	4.4253	2.5253	3.0820	6.2336	5.4578	5.1619	3.7993	2.5945	3.1423
H14	2.7979	2.1711	4.2333	1.1041	5.2598	2.1756	6.6543	3.1205	2.5719	3.0820	2.5253	4.4253	4.7649		1.7669	5.4388	5.1437	2.5261	2.5409	3.0982	7.4373	7.0353	6.8083
H15	2.7979	2.1711	4.2333	1.1041	5.2598	2.1756	6.6543	2.5719	3.1205	2.5253	3.0820	4.7649	4.4253	1.7669		5.1437	5.4388	2.5261	3.0982	2.5409	7.4373	6.8083	7.0353
H16	2.7979	4.2333	2.1711	5.2598	1.1041	6.6543	2.1756	2.5719	3.1205	4.4253	4.7649	3.0820	2.5253	5.4388	5.1437		1.7669	7.4373	7.0353	6.8083	2.5261	2.5409	3.0982
H17	2.7979	4.2333	2.1711	5.2598	1.1041	6.6543	2.1756	3.1205	2.5719	4.7649	4.4253	2.5253	3.0820	5.1437	5.4388	1.7669		7.4373	6.8083	7.0353	2.5261	3.0982	2.5409
H18	4.7632	3.5239	6.0699	2.1998	7.3315	1.1020	8.6229	4.9237	4.9237	3.7993	3.7993	6.2336	6.2336	2.5261	2.5261	7.4373	7.4373		1.7817	1.7817	9.5131	8.7728	8.7728
H19	4.2597	2.8236	5.2809	2.1914	6.6844	1.1030	7.8006	4.7912	4.4511	3.1423	2.5945	5.1619	5.4578	2.5409	3.0982	7.0353	6.8083	1.7817		1.7789	8.7728	7.9577	7.7564
H20	4.2597	2.8236	5.2809	2.1914	6.6844	1.1030	7.8006	4.4511	4.7912	2.5945	3.1423	5.4578	5.1619	3.0982	2.5409	6.8083	7.0353	1.7817	1.7789		8.7728	7.7564	7.9577
H21	4.7632	6.0699	3.5239	7.3315	2.1998	8.6229	1.1020	4.9237	4.9237	6.2336	6.2336	3.7993	3.7993	7.4373	7.4373	2.5261	2.5261	9.5131	8.7728	8.7728		1.7817	1.7817
H22	4.2597	5.2809	2.8236	6.6844	2.1914	7.8006	1.1030	4.4511	4.7912	5.1619	5.4578	3.1423	2.5945	7.0353	6.8083	2.5409	3.0982	8.7728	7.9577	7.7564	1.7817		1.7789
H23	4.2597	5.2809	2.8236	6.6844	2.1914	7.8006	1.1030	4.7912	4.4511	5.4578	5.1619	2.5945	3.1423	6.8083	7.0353	3.0982	2.5409	8.7728	7.7564	7.9577	1.7817	1.7789

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.192	C1	C2	H10	109.366
C1	C2	H11	109.366	C1	C3	C5	113.192
C1	C3	H12	109.366	C1	C3	H13	109.366
C2	C1	C3	113.003	C2	C1	H8	109.350
C2	C1	H9	109.350	C2	C4	C6	112.486
C2	C4	H14	109.286	C2	C4	H15	109.286
C3	C1	H8	109.350	C3	C1	H9	109.350
C3	C5	C7	112.486	C3	C5	H16	109.286
C3	C5	H17	109.286	C4	C2	H10	109.275
C4	C2	H11	109.275	C4	C6	H18	111.685
C4	C6	H19	110.951	C4	C6	H20	110.951
C5	C3	H12	109.275	C5	C3	H13	109.275
C5	C7	H21	111.685	C5	C7	H22	110.951
C5	C7	H23	110.951	C6	C4	H14	109.653
C6	C4	H15	109.653	C7	C5	H16	109.653
C7	C5	H17	109.653	H8	C1	H9	106.212
H10	C2	H11	106.123	H12	C3	H13	106.123
H14	C4	H15	106.286	H16	C5	H17	106.286
H18	C6	H19	107.798	H18	C6	H20	107.798
H19	C6	H20	107.480	H21	C7	H22	107.798
H21	C7	H23	107.798	H22	C7	H23	107.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.260
2	C	-0.298
3	C	-0.298
4	C	-0.152
5	C	-0.152
6	C	-0.384
7	C	-0.384
8	H	0.106
9	H	0.106
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.110
15	H	0.110
16	H	0.110
17	H	0.110
18	H	0.171
19	H	0.125
20	H	0.125
21	H	0.171
22	H	0.125
23	H	0.125

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	0.068	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.632	0.000	0.000
y	0.000	-49.097	0.000
z	0.000	0.000	-47.509

Traceless
	x	y	z
x	2.671	0.000	0.000
y	0.000	-2.526	0.000
z	0.000	0.000	-0.145

Polar
3z²-r²	-0.289
x²-y²	3.464
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	9.311	0.000	0.000
y	0.000	14.103	0.000
z	0.000	0.000	9.930

<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: B1B95/CEP-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: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)