CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-615.903429
Energy at 298.15K	-615.910535
HF Energy	-615.032807
Nuclear repulsion energy	205.471033

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 QCISD/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3055	5.11
2	A'	3179	3012	12.86
3	A'	3164	2998	13.00
4	A'	3116	2952	14.65
5	A'	3076	2914	21.45
6	A'	1777	1684	0.57
7	A'	1526	1445	8.82
8	A'	1508	1429	1.63
9	A'	1446	1370	2.74
10	A'	1358	1287	21.64
11	A'	1352	1281	12.07
12	A'	1321	1252	2.89
13	A'	1139	1079	0.09
14	A'	1068	1012	9.73
15	A'	929	880	7.50
16	A'	739	700	17.06
17	A'	593	562	3.15
18	A'	337	319	0.98
19	A'	177	167	0.68
20	A"	3166	3000	4.26
21	A"	3140	2975	15.74
22	A"	1513	1434	5.03
23	A"	1222	1157	1.93
24	A"	1086	1029	0.87
25	A"	1017	963	26.42
26	A"	969	918	0.13
27	A"	741	702	0.20
28	A"	240	228	3.73
29	A"	202	191	1.09
30	A"	106	101	1.28

Unscaled Zero Point Vibrational Energy (zpe) 22215.3 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 21046.8 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 QCISD/6-31G(2df,p)

A	B	C
0.35161	0.06016	0.05237

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.293	0.000
C2	0.000	1.013	0.000
C3	1.218	0.476	0.000
C4	2.490	1.277	0.000
Cl5	-1.190	-1.494	0.000
H6	-1.903	0.559	0.882
H7	-1.903	0.559	-0.882
H8	-0.110	2.096	0.000
H9	1.323	-0.604	0.000
H10	2.289	2.351	0.000
H11	3.098	1.043	0.879
H12	3.098	1.043	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5023	2.5434	3.9338	1.7916	1.0913	1.0913	2.1707	2.7898	4.1527	4.5649	4.5649
C2	1.5023		1.3316	2.5042	2.7755	2.1463	2.1463	1.0889	2.0896	2.6508	3.2204	3.2204
C3	2.5434	1.3316		1.5031	3.1119	3.2448	3.2448	2.0956	1.0853	2.1586	2.1508	2.1508
C4	3.9338	2.5042	1.5031		4.6073	4.5383	4.5383	2.7266	2.2139	1.0922	1.0942	1.0942
Cl5	1.7916	2.7755	3.1119	4.6073		2.3453	2.3453	3.7495	2.6665	5.1852	5.0593	5.0593
H6	1.0913	2.1463	3.2448	4.5383	2.3453		1.7647	2.5213	3.5411	4.6433	5.0243	5.3242
H7	1.0913	2.1463	3.2448	4.5383	2.3453	1.7647		2.5213	3.5411	4.6433	5.3242	5.0243
H8	2.1707	1.0889	2.0956	2.7266	3.7495	2.5213	2.5213		3.0575	2.4125	3.4896	3.4896
H9	2.7898	2.0896	1.0853	2.2139	2.6665	3.5411	3.5411	3.0575		3.1085	2.5755	2.5755
H10	4.1527	2.6508	2.1586	1.0922	5.1852	4.6433	4.6433	2.4125	3.1085		1.7718	1.7718
H11	4.5649	3.2204	2.1508	1.0942	5.0593	5.0243	5.3242	3.4896	2.5755	1.7718		1.7582
H12	4.5649	3.2204	2.1508	1.0942	5.0593	5.3242	5.0243	3.4896	2.5755	1.7718	1.7582

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.566	C1	C2	H8	112.831
C2	C1	Cl5	114.550	C2	C1	H6	110.695
C2	C1	H7	110.695	C2	C3	C4	124.006
C2	C3	H9	119.328	C3	C2	H8	119.603
C3	C4	H10	111.572	C3	C4	H11	110.826
C3	C4	H12	110.826	C4	C3	H9	116.666
Cl5	C1	H6	106.329	Cl5	C1	H7	106.329
H6	C1	H7	107.904	H10	C4	H11	108.266
H10	C4	H12	108.266	H11	C4	H12	106.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-615.905246
Energy at 298.15K	-615.912331
HF Energy	-615.035441
Nuclear repulsion energy	201.300617

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 QCISD/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3042	11.18
2	A	3193	3025	2.34
3	A	3188	3020	17.23
4	A	3167	3000	6.30
5	A	3141	2976	14.34
6	A	3132	2967	12.91
7	A	3078	2916	19.21
8	A	1766	1673	6.69
9	A	1524	1444	9.83
10	A	1513	1434	1.96
11	A	1513	1433	5.85
12	A	1445	1369	2.25
13	A	1367	1295	6.45
14	A	1351	1280	1.10
15	A	1305	1236	37.44
16	A	1224	1160	1.25
17	A	1139	1079	0.55
18	A	1113	1054	1.62
19	A	1085	1028	1.17
20	A	1022	968	26.17
21	A	966	915	7.21
22	A	905	857	1.93
23	A	816	773	16.11
24	A	726	688	39.94
25	A	494	468	1.32
26	A	363	344	2.13
27	A	277	262	1.88
28	A	208	197	0.81
29	A	159	151	1.84
30	A	87	82	0.42

Unscaled Zero Point Vibrational Energy (zpe) 22238.1 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 21068.4 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 QCISD/6-31G(2df,p)

A	B	C
0.49132	0.04907	0.04728

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	0.825	0.122
C2	0.516	0.161	0.451
C3	1.599	0.251	-0.322
C4	2.924	-0.385	-0.014
Cl5	-2.094	-0.397	-0.109
H6	-1.128	1.474	0.926
H7	-0.720	1.397	-0.802
H8	0.542	-0.412	1.374
H9	1.539	0.822	-1.247
H10	2.890	-0.939	0.926
H11	3.217	-1.076	-0.810
H12	3.713	0.370	0.060

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4943	2.4892	3.9012	1.8071	1.0899	1.0890	2.2024	2.6948	4.1520	4.5249	4.5187
C2	1.4943		1.3340	2.5133	2.7263	2.1564	2.1505	1.0865	2.0898	2.6593	3.2278	3.2281
C3	2.4892	1.3340		1.5019	3.7551	3.2384	2.6306	2.1053	1.0883	2.1540	2.1490	2.1515
C4	3.9012	2.5133	1.5019		5.0187	4.5561	4.1322	2.7571	2.2123	1.0918	1.0942	1.0942
Cl5	1.8071	2.7263	3.7551	5.0187		2.3466	2.3638	3.0243	3.9972	5.1183	5.3993	5.8595
H6	1.0899	2.1564	3.2384	4.5561	2.3466		1.7775	2.5586	3.5011	4.6863	5.3286	5.0401
H7	1.0890	2.1505	2.6306	4.1322	2.3638	1.7775		3.0985	2.3729	4.6338	4.6492	4.6313
H8	2.2024	1.0865	2.1053	2.7571	3.0243	2.5586	3.0985		3.0633	2.4472	3.5164	3.5202
H9	2.6948	2.0898	1.0883	2.2123	3.9972	3.5011	2.3729	3.0633		3.1057	2.5709	2.5763
H10	4.1520	2.6593	2.1540	1.0918	5.1183	4.6863	4.6338	2.4472	3.1057		1.7720	1.7723
H11	4.5249	3.2278	2.1490	1.0942	5.3993	5.3286	4.6492	3.5164	2.5709	1.7720		1.7591
H12	4.5187	3.2281	2.1515	1.0942	5.8595	5.0401	4.6313	3.5202	2.5763	1.7723	1.7591

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.206	C1	C2	H8	116.270
C2	C1	Cl5	110.987	C2	C1	H6	112.170
C2	C1	H7	111.751	C2	C3	C4	124.697
C2	C3	H9	118.895	C3	C2	H8	120.524
C3	C4	H10	111.310	C3	C4	H11	110.769
C3	C4	H12	110.966	C4	C3	H9	116.408
Cl5	C1	H6	105.504	Cl5	C1	H7	106.780
H6	C1	H7	109.327	H10	C4	H11	108.316
H10	C4	H12	108.331	H11	C4	H12	106.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)