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 CISD/6-311G*

	hartrees
Energy at 0K	-615.671625
Energy at 298.15K	-615.678842
HF Energy	-615.062559
Nuclear repulsion energy	206.030642

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3036	8.07
2	A'	3232	2991	21.94
3	A'	3214	2974	18.59
4	A'	3184	2946	20.98
5	A'	3130	2896	29.67
6	A'	1845	1708	0.98
7	A'	1573	1455	13.68
8	A'	1557	1441	3.19
9	A'	1500	1388	5.26
10	A'	1426	1319	31.33
11	A'	1397	1293	5.21
12	A'	1378	1275	0.58
13	A'	1176	1088	0.12
14	A'	1102	1020	10.11
15	A'	961	889	8.28
16	A'	762	705	22.66
17	A'	615	569	4.09
18	A'	350	324	1.00
19	A'	183	170	0.65
20	A"	3233	2992	8.61
21	A"	3190	2952	24.85
22	A"	1559	1442	8.75
23	A"	1281	1185	4.95
24	A"	1130	1045	1.44
25	A"	1039	962	45.41
26	A"	1010	935	1.57
27	A"	765	708	0.33
28	A"	246	228	5.92
29	A"	201	186	0.73
30	A"	106	98	1.65

Unscaled Zero Point Vibrational Energy (zpe) 22812.6 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 21108.5 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 CISD/6-311G*

A	B	C
0.35667	0.06019	0.05250

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.283	0.000
C2	0.000	1.007	0.000
C3	1.216	0.484	0.000
C4	2.480	1.290	0.000
Cl5	-1.187	-1.497	0.000
H6	-1.891	0.550	0.878
H7	-1.891	0.550	-0.878
H8	-0.116	2.086	0.000
H9	1.331	-0.592	0.000
H10	2.275	2.358	0.000
H11	3.086	1.060	0.876
H12	3.086	1.060	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4984	2.5365	3.9237	1.7848	1.0856	1.0856	2.1636	2.7842	4.1445	4.5511	4.5511
C2	1.4984		1.3241	2.4962	2.7711	2.1348	2.1348	1.0856	2.0800	2.6466	3.2082	3.2082
C3	2.5365	1.3241		1.4991	3.1148	3.2303	3.2303	2.0839	1.0815	2.1530	2.1433	2.1433
C4	3.9237	2.4962	1.4991		4.6064	4.5199	4.5199	2.7152	2.2051	1.0875	1.0896	1.0896
Cl5	1.7848	2.7711	3.1148	4.6064		2.3367	2.3367	3.7400	2.6761	5.1822	5.0562	5.0562
H6	1.0856	2.1348	3.2303	4.5199	2.3367		1.7568	2.5064	3.5298	4.6263	5.0033	5.3019
H7	1.0856	2.1348	3.2303	4.5199	2.3367	1.7568		2.5064	3.5298	4.6263	5.3019	5.0033
H8	2.1636	1.0856	2.0839	2.7152	3.7400	2.5064	2.5064		3.0437	2.4068	3.4745	3.4745
H9	2.7842	2.0800	1.0815	2.2051	2.6761	3.5298	3.5298	3.0437		3.0975	2.5640	2.5640
H10	4.1445	2.6466	2.1530	1.0875	5.1822	4.6263	4.6263	2.4068	3.0975		1.7635	1.7635
H11	4.5511	3.2082	2.1433	1.0896	5.0562	5.0033	5.3019	3.4745	2.5640	1.7635		1.7516
H12	4.5511	3.2082	2.1433	1.0896	5.0562	5.3019	5.0033	3.4745	2.5640	1.7635	1.7516

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	127.865	C1	C2	H8	112.739
C2	C1	Cl5	114.857	C2	C1	H6	110.393
C2	C1	H7	110.393	C2	C3	C4	124.187
C2	C3	H9	119.344	C3	C2	H8	119.397
C3	C4	H10	111.701	C3	C4	H11	110.785
C3	C4	H12	110.785	C4	C3	H9	116.469
Cl5	C1	H6	106.430	Cl5	C1	H7	106.430
H6	C1	H7	108.022	H10	C4	H11	108.204
H10	C4	H12	108.204	H11	C4	H12	106.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-615.673981
Energy at 298.15K	-615.681176
HF Energy	-615.065343
Nuclear repulsion energy	201.991469

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3025	19.78
2	A	3254	3011	3.57
3	A	3240	2998	26.47
4	A	3217	2976	9.22
5	A	3200	2961	20.71
6	A	3191	2953	23.13
7	A	3131	2897	27.08
8	A	1835	1698	9.38
9	A	1571	1454	15.50
10	A	1560	1444	3.00
11	A	1558	1441	9.80
12	A	1499	1387	3.47
13	A	1427	1320	20.84
14	A	1398	1294	3.07
15	A	1372	1269	30.11
16	A	1277	1182	2.15
17	A	1187	1098	1.00
18	A	1146	1060	2.49
19	A	1129	1044	1.48
20	A	1044	966	45.19
21	A	1003	928	8.43
22	A	938	868	1.63
23	A	845	782	19.94
24	A	748	693	50.02
25	A	513	475	1.65
26	A	373	346	2.34
27	A	288	267	2.33
28	A	205	190	1.03
29	A	163	151	1.87
30	A	88	82	0.46

Unscaled Zero Point Vibrational Energy (zpe) 22833.8 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 21128.1 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 CISD/6-311G*

A	B	C
0.49663	0.04932	0.04755

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

Geometric Data calculated at CISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	0.820	0.118
C2	0.516	0.165	0.448
C3	1.592	0.245	-0.322
C4	2.917	-0.382	-0.013
Cl5	-2.089	-0.396	-0.106
H6	-1.119	1.470	0.917
H7	-0.717	1.388	-0.803
H8	0.546	-0.394	1.376
H9	1.529	0.800	-1.253
H10	2.891	-0.922	0.930
H11	3.207	-1.079	-0.798
H12	3.700	0.374	0.049

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4902	2.4812	3.8905	1.7997	1.0843	1.0833	2.1950	2.6858	4.1442	4.5108	4.5034
C2	1.4902		1.3264	2.5054	2.7211	2.1438	2.1408	1.0832	2.0793	2.6556	3.2158	3.2159
C3	2.4812	1.3264		1.4979	3.7426	3.2230	2.6215	2.0946	1.0850	2.1485	2.1415	2.1440
C4	3.8905	2.5054	1.4979		5.0068	4.5366	4.1189	2.7479	2.2046	1.0871	1.0895	1.0896
Cl5	1.7997	2.7211	3.7426	5.0068		2.3383	2.3551	3.0226	3.9790	5.1130	5.3842	5.8417
H6	1.0843	2.1438	3.2230	4.5366	2.3383		1.7686	2.5409	3.4884	4.6686	5.3057	5.0175
H7	1.0833	2.1408	2.6215	4.1189	2.3551	1.7686		3.0852	2.3653	4.6213	4.6353	4.6117
H8	2.1950	1.0832	2.0946	2.7479	3.0226	2.5409	3.0852		3.0498	2.4443	3.5035	3.5070
H9	2.6858	2.0793	1.0850	2.2046	3.9790	3.4884	2.3653	3.0498		3.0957	2.5598	2.5668
H10	4.1442	2.6556	2.1485	1.0871	5.1130	4.6686	4.6213	2.4443	3.0957		1.7637	1.7639
H11	4.5108	3.2158	2.1415	1.0895	5.3842	5.3057	4.6353	3.5035	2.5598	1.7637		1.7524
H12	4.5034	3.2159	2.1440	1.0896	5.8417	5.0175	4.6117	3.5070	2.5668	1.7639	1.7524

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	123.408	C1	C2	H8	116.175
C2	C1	Cl5	111.260	C2	C1	H6	111.785
C2	C1	H7	111.606	C2	C3	C4	124.912
C2	C3	H9	118.803	C3	C2	H8	120.416
C3	C4	H10	111.447	C3	C4	H11	110.728
C3	C4	H12	110.927	C4	C3	H9	116.284
Cl5	C1	H6	105.651	Cl5	C1	H7	106.905
H6	C1	H7	109.350	H10	C4	H11	108.249
H10	C4	H12	108.262	H11	C4	H12	107.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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