CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-315.833267
Energy at 298.15K	-315.852632
HF Energy	-315.833267
Nuclear repulsion energy	374.372521

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	2981	0.00
2	A_g	3019	2921	0.00
3	A_g	3007	2909	0.00
4	A_g	2993	2896	0.00
5	A_g	2991	2894	0.00
6	A_g	1512	1463	0.00
7	A_g	1498	1449	0.00
8	A_g	1488	1440	0.00
9	A_g	1485	1437	0.00
10	A_g	1413	1367	0.00
11	A_g	1400	1354	0.00
12	A_g	1388	1343	0.00
13	A_g	1309	1267	0.00
14	A_g	1155	1118	0.00
15	A_g	1071	1036	0.00
16	A_g	1051	1017	0.00
17	A_g	1004	971	0.00
18	A_g	904	874	0.00
19	A_g	470	455	0.00
20	A_g	273	264	0.00
21	A_g	194	188	0.00
22	A_u	3076	2976	136.67
23	A_u	3049	2950	125.56
24	A_u	3028	2930	1.10
25	A_u	3008	2910	0.13
26	A_u	1499	1450	13.60
27	A_u	1341	1298	0.55
28	A_u	1320	1277	0.39
29	A_u	1239	1198	0.00
30	A_u	1044	1010	0.16
31	A_u	882	854	0.58
32	A_u	755	731	1.09
33	A_u	729	705	5.38
34	A_u	238	230	0.00
35	A_u	159	153	0.00
36	A_u	71	68	0.01
37	A_u	46	45	0.01
38	B_g	3076	2976	0.00
39	B_g	3039	2941	0.00
40	B_g	3017	2919	0.00
41	B_g	3004	2907	0.00
42	B_g	1499	1450	0.00
43	B_g	1341	1297	0.00
44	B_g	1333	1290	0.00
45	B_g	1283	1242	0.00
46	B_g	1208	1168	0.00
47	B_g	967	935	0.00
48	B_g	807	780	0.00
49	B_g	733	709	0.00
50	B_g	241	233	0.00
51	B_g	134	129	0.00
52	B_g	108	105	0.00
53	B_u	3081	2981	86.08
54	B_u	3019	2921	97.37
55	B_u	3010	2912	163.13
56	B_u	3000	2902	5.77
57	B_u	2990	2892	1.57
58	B_u	1517	1468	12.15
59	B_u	1505	1456	2.17
60	B_u	1492	1444	1.13
61	B_u	1484	1436	0.08
62	B_u	1413	1367	2.68
63	B_u	1401	1356	2.63
64	B_u	1355	1311	1.75
65	B_u	1259	1218	2.01
66	B_u	1101	1065	4.07
67	B_u	1066	1032	0.20
68	B_u	1010	977	0.53
69	B_u	888	860	2.53
70	B_u	469	454	0.14
71	B_u	336	326	0.02
72	B_u	81	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53725.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 51979.3 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 B3LYP/aug-cc-pVTZ

A	B	C
0.36061	0.01627	0.01593

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.766	0.000
C2	0.000	-0.766	0.000
C3	-1.393	1.400	0.000
C4	1.393	-1.400	0.000
C5	-1.393	2.931	0.000
C6	1.393	-2.931	0.000
C7	-2.789	3.551	0.000
C8	2.789	-3.551	0.000
H9	0.553	1.122	0.878
H10	0.553	1.122	-0.878
H11	-0.553	-1.122	0.878
H12	-0.553	-1.122	-0.878
H13	-1.948	1.046	-0.878
H14	-1.948	1.046	0.878
H15	1.948	-1.046	-0.878
H16	1.948	-1.046	0.878
H17	-0.838	3.285	0.877
H18	-0.838	3.285	-0.877
H19	0.838	-3.285	0.877
H20	0.838	-3.285	-0.877
H21	-2.752	4.644	0.000
H22	-3.358	3.242	-0.881
H23	-3.358	3.242	0.881
H24	2.752	-4.644	0.000
H25	3.358	-3.242	-0.881
H26	3.358	-3.242	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.5312	1.5311	2.5757	2.5745	3.9501	3.9414	5.1392	1.0970	1.0970	2.1536	2.1536	2.1549	2.1549	2.8012	2.8012	2.7960	2.7960	4.2282	4.2282	4.7554	4.2645	4.2645	6.0693	5.3026	5.3026
C2	1.5312		2.5757	1.5311	3.9501	2.5745	5.1392	3.9414	2.1536	2.1536	1.0970	1.0970	2.8012	2.8012	2.1549	2.1549	4.2282	4.2282	2.7960	2.7960	6.0693	5.3026	5.3026	4.7554	4.2645	4.2645
C3	1.5311	2.5757		3.9512	1.5301	5.1502	2.5636	6.4814	2.1537	2.1537	2.7995	2.7995	1.0973	1.0973	4.2332	4.2332	2.1513	2.1513	5.2632	5.2632	3.5164	2.8335	2.8335	7.3293	6.7014	6.7014
C4	2.5757	1.5311	3.9512		5.1502	1.5301	6.4814	2.5636	2.7995	2.7995	2.1537	2.1537	4.2332	4.2332	1.0973	1.0973	5.2632	5.2632	2.1513	2.1513	7.3293	6.7014	6.7014	3.5164	2.8335	2.8335
C5	2.5745	3.9501	1.5301	5.1502		6.4899	1.5272	7.7137	2.7986	2.7986	4.2304	4.2304	2.1521	2.1521	5.2675	5.2675	1.0967	1.0967	6.6618	6.6618	2.1866	2.1758	2.1758	8.6346	7.8394	7.8394
C6	3.9501	2.5745	5.1502	1.5301	6.4899		7.7137	1.5272	4.2304	4.2304	2.7986	2.7986	5.2675	5.2675	2.1521	2.1521	6.6618	6.6618	1.0967	1.0967	8.6346	7.8394	7.8394	2.1866	2.1758	2.1758
C7	3.9414	5.1392	2.5636	6.4814	1.5272	7.7137		9.0304	4.2241	4.2241	5.2536	5.2536	2.7846	2.7846	6.6587	6.6587	2.1554	2.1554	7.7879	7.7879	1.0934	1.0937	1.0937	9.8922	9.2038	9.2038
C8	5.1392	3.9414	6.4814	2.5636	7.7137	1.5272	9.0304		5.2536	5.2536	4.2241	4.2241	6.6587	6.6587	2.7846	2.7846	7.7879	7.7879	2.1554	2.1554	9.8922	9.2038	9.2038	1.0934	1.0937	1.0937
H9	1.0970	2.1536	2.1537	2.7995	2.7986	4.2304	4.2241	5.2536		1.7551	2.5016	3.0559	3.0570	2.5029	3.1182	2.5773	2.5721	3.1134	4.4157	4.7515	4.9094	4.7845	4.4495	6.2325	5.4774	5.1874
H10	1.0970	2.1536	2.1537	2.7995	2.7986	4.2304	4.2241	5.2536	1.7551		3.0559	2.5016	2.5029	3.0570	2.5773	3.1182	3.1134	2.5721	4.7515	4.4157	4.9094	4.4495	4.7845	6.2325	5.1874	5.4774
H11	2.1536	1.0970	2.7995	2.1537	4.2304	2.7986	5.2536	4.2241	2.5016	3.0559		1.7551	3.1182	2.5773	3.0570	2.5029	4.4157	4.7515	2.5721	3.1134	6.2325	5.4774	5.1874	4.9094	4.7845	4.4495
H12	2.1536	1.0970	2.7995	2.1537	4.2304	2.7986	5.2536	4.2241	3.0559	2.5016	1.7551		2.5773	3.1182	2.5029	3.0570	4.7515	4.4157	3.1134	2.5721	6.2325	5.1874	5.4774	4.9094	4.4495	4.7845
H13	2.1549	2.8012	1.0973	4.2332	2.1521	5.2675	2.7846	6.6587	3.0570	2.5029	3.1182	2.5773		1.7553	4.4221	4.7578	3.0538	2.4994	5.4400	5.1493	3.7899	2.6101	3.1475	7.4318	6.8222	7.0453
H14	2.1549	2.8012	1.0973	4.2332	2.1521	5.2675	2.7846	6.6587	2.5029	3.0570	2.5773	3.1182	1.7553		4.7578	4.4221	2.4994	3.0538	5.1493	5.4400	3.7899	3.1475	2.6101	7.4318	7.0453	6.8222
H15	2.8012	2.1549	4.2332	1.0973	5.2675	2.1521	6.6587	2.7846	3.1182	2.5773	3.0570	2.5029	4.4221	4.7578		1.7553	5.4400	5.1493	3.0538	2.4994	7.4318	6.8222	7.0453	3.7899	2.6101	3.1475
H16	2.8012	2.1549	4.2332	1.0973	5.2675	2.1521	6.6587	2.7846	2.5773	3.1182	2.5029	3.0570	4.7578	4.4221	1.7553		5.1493	5.4400	2.4994	3.0538	7.4318	7.0453	6.8222	3.7899	3.1475	2.6101
H17	2.7960	4.2282	2.1513	5.2632	1.0967	6.6618	2.1554	7.7879	2.5721	3.1134	4.4157	4.7515	3.0538	2.4994	5.4400	5.1493		1.7536	6.7802	7.0033	2.5059	3.0732	2.5206	8.7477	7.9561	7.7595
H18	2.7960	4.2282	2.1513	5.2632	1.0967	6.6618	2.1554	7.7879	3.1134	2.5721	4.7515	4.4157	2.4994	3.0538	5.1493	5.4400	1.7536		7.0033	6.7802	2.5059	2.5206	3.0732	8.7477	7.7595	7.9561
H19	4.2282	2.7960	5.2632	2.1513	6.6618	1.0967	7.7879	2.1554	4.4157	4.7515	2.5721	3.1134	5.4400	5.1493	3.0538	2.4994	6.7802	7.0033		1.7536	8.7477	7.9561	7.7595	2.5059	3.0732	2.5206
H20	4.2282	2.7960	5.2632	2.1513	6.6618	1.0967	7.7879	2.1554	4.7515	4.4157	3.1134	2.5721	5.1493	5.4400	2.4994	3.0538	7.0033	6.7802	1.7536		8.7477	7.7595	7.9561	2.5059	2.5206	3.0732
H21	4.7554	6.0693	3.5164	7.3293	2.1866	8.6346	1.0934	9.8922	4.9094	4.9094	6.2325	6.2325	3.7899	3.7899	7.4318	7.4318	2.5059	2.5059	8.7477	8.7477		1.7631	1.7631	10.7961	10.0150	10.0150
H22	4.2645	5.3026	2.8335	6.7014	2.1758	7.8394	1.0937	9.2038	4.7845	4.4495	5.4774	5.1874	2.6101	3.1475	6.8222	7.0453	3.0732	2.5206	7.9561	7.7595	1.7631		1.7625	10.0150	9.3357	9.5006
H23	4.2645	5.3026	2.8335	6.7014	2.1758	7.8394	1.0937	9.2038	4.4495	4.7845	5.1874	5.4774	3.1475	2.6101	7.0453	6.8222	2.5206	3.0732	7.7595	7.9561	1.7631	1.7625		10.0150	9.5006	9.3357
H24	6.0693	4.7554	7.3293	3.5164	8.6346	2.1866	9.8922	1.0934	6.2325	6.2325	4.9094	4.9094	7.4318	7.4318	3.7899	3.7899	8.7477	8.7477	2.5059	2.5059	10.7961	10.0150	10.0150		1.7631	1.7631
H25	5.3026	4.2645	6.7014	2.8335	7.8394	2.1758	9.2038	1.0937	5.4774	5.1874	4.7845	4.4495	6.8222	7.0453	2.6101	3.1475	7.9561	7.7595	3.0732	2.5206	10.0150	9.3357	9.5006	1.7631		1.7625
H26	5.3026	4.2645	6.7014	2.8335	7.8394	2.1758	9.2038	1.0937	5.1874	5.4774	4.4495	4.7845	7.0453	6.8222	3.1475	2.6101	7.7595	7.9561	2.5206	3.0732	10.0150	9.5006	9.3357	1.7631	1.7625

picture of Octane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.516	C1	C2	H11	108.933
C1	C2	H12	108.933	C1	C3	C5	114.499
C1	C3	H13	109.023	C1	C3	H14	109.023
C2	C1	C3	114.516	C2	C1	H9	108.933
C2	C1	H10	108.933	C2	C4	C6	114.499
C2	C4	H15	109.023	C2	C4	H16	109.023
C3	C1	H9	108.946	C3	C1	H10	108.946
C3	C5	C7	113.967	C3	C5	H17	108.851
C3	C5	H18	108.851	C4	C2	H11	108.946
C4	C2	H12	108.946	C4	C6	C8	113.967
C4	C6	H19	108.851	C4	C6	H20	108.851
C5	C3	H13	108.873	C5	C3	H14	108.873
C5	C7	H21	112.044	C5	C7	H22	111.159
C5	C7	H23	111.159	C6	C4	H15	108.873
C6	C4	H16	108.873	C6	C8	H24	112.044
C6	C8	H25	111.159	C6	C8	H26	111.159
C7	C5	H17	109.360	C7	C5	H18	109.360
C8	C6	H19	109.360	C8	C6	H20	109.360
H9	C1	H10	106.246	H11	C2	H12	106.246
H13	C3	H14	106.229	H15	C4	H16	106.229
H17	C5	H18	106.159	H19	C6	H20	106.159
H21	C7	H22	107.442	H21	C7	H23	107.442
H22	C7	H23	107.367	H24	C8	H25	107.442
H24	C8	H26	107.442	H25	C8	H26	107.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₈H₁₈ (Octane)

using model chemistry: B3LYP/aug-cc-pVTZ

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 C8H18 (Octane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₁₈ (Octane)