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 HF/CEP-121G

	hartrees
Energy at 0K	-40.616409
Energy at 298.15K	-40.623682
HF Energy	-40.616409
Nuclear repulsion energy	88.550315

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3038	10.89
2	A'	3272	2986	31.19
3	A'	3241	2957	25.49
4	A'	3238	2955	31.91
5	A'	3143	2868	51.24
6	A'	1864	1701	3.37
7	A'	1634	1491	14.32
8	A'	1615	1473	2.10
9	A'	1564	1427	5.28
10	A'	1458	1331	27.16
11	A'	1449	1322	15.95
12	A'	1418	1294	10.56
13	A'	1213	1106	0.98
14	A'	1129	1030	11.41
15	A'	982	896	9.45
16	A'	716	653	31.86
17	A'	597	545	21.00
18	A'	351	321	2.35
19	A'	181	165	1.78
20	A"	3317	3027	13.95
21	A"	3217	2935	44.84
22	A"	1623	1481	9.90
23	A"	1300	1186	6.97
24	A"	1196	1091	3.00
25	A"	1094	999	59.44
26	A"	1048	957	1.13
27	A"	826	754	0.97
28	A"	255	233	8.35
29	A"	201	184	0.85
30	A"	92	84	2.58

Unscaled Zero Point Vibrational Energy (zpe) 23281.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 21243.9 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 HF/CEP-121G

A	B	C
0.33855	0.05836	0.05071

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.329	0.320	0.000
C2	0.000	1.036	0.000
C3	1.226	0.507	0.000
C4	2.504	1.319	0.000
Cl5	-1.196	-1.547	0.000
H6	-1.907	0.551	0.883
H7	-1.907	0.551	-0.883
H8	-0.117	2.112	0.000
H9	1.341	-0.564	0.000
H10	2.302	2.386	0.000
H11	3.106	1.087	0.876
H12	3.106	1.087	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5102	2.5626	3.9619	1.8715	1.0798	1.0798	2.1637	2.8125	4.1781	4.5860	4.5860
C2	1.5102		1.3358	2.5203	2.8468	2.1567	2.1567	1.0816	2.0877	2.6685	3.2278	3.2278
C3	2.5626	1.3358		1.5143	3.1759	3.2554	3.2554	2.0925	1.0770	2.1650	2.1535	2.1535
C4	3.9619	2.5203	1.5143		4.6806	4.5638	4.5638	2.7381	2.2137	1.0855	1.0876	1.0876
Cl5	1.8715	2.8468	3.1759	4.6806		2.3841	2.3841	3.8145	2.7204	5.2634	5.1201	5.1201
H6	1.0798	2.1567	3.2554	4.5638	2.3841		1.7657	2.5341	3.5450	4.6758	5.0417	5.3396
H7	1.0798	2.1567	3.2554	4.5638	2.3841	1.7657		2.5341	3.5450	4.6758	5.3396	5.0417
H8	2.1637	1.0816	2.0925	2.7381	3.8145	2.5341	2.5341		3.0467	2.4343	3.4933	3.4933
H9	2.8125	2.0877	1.0770	2.2137	2.7204	3.5450	3.5450	3.0467		3.1025	2.5711	2.5711
H10	4.1781	2.6685	2.1650	1.0855	5.2634	4.6758	4.6758	2.4343	3.1025		1.7605	1.7605
H11	4.5860	3.2278	2.1535	1.0876	5.1201	5.0417	5.3396	3.4933	2.5711	1.7605		1.7512
H12	4.5860	3.2278	2.1535	1.0876	5.1201	5.3396	5.0417	3.4933	2.5711	1.7605	1.7512

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	128.323	C1	C2	H8	112.140
C2	C1	Cl5	114.238	C2	C1	H6	111.672
C2	C1	H7	111.672	C2	C3	C4	124.209
C2	C3	H9	119.442	C3	C2	H8	119.537
C3	C4	H10	111.709	C3	C4	H11	110.650
C3	C4	H12	110.650	C4	C3	H9	116.349
Cl5	C1	H6	104.551	Cl5	C1	H7	104.551
H6	C1	H7	109.689	H10	C4	H11	108.223
H10	C4	H12	108.223	H11	C4	H12	107.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.494
2	C	-0.110
3	C	0.028
4	C	-0.578
5	Cl	-0.095
6	H	0.199
7	H	0.199
8	H	0.177
9	H	0.198
10	H	0.160
11	H	0.158
12	H	0.158

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.470	2.806	0.000	2.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.926	-3.654	0.000
y	-3.654	-40.035	0.000
z	0.000	0.000	-39.557

Traceless
	x	y	z
x	4.870	-3.654	0.000
y	-3.654	-2.794	0.000
z	0.000	0.000	-2.076

Polar
3z²-r²	-4.152
x²-y²	5.109
xy	-3.654
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.648	-0.014	0.000
y	-0.014	8.818	0.000
z	0.000	0.000	5.029

<r²> (average value of r²) Å²

<r²>	151.684
(<r²>)^1/2	12.316

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-40.620056
Energy at 298.15K	-40.627325
HF Energy	-40.620056
Nuclear repulsion energy	87.504515

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3354	3060	15.76
2	A	3315	3025	14.22
3	A	3283	2996	39.54
4	A	3261	2976	24.32
5	A	3246	2962	20.42
6	A	3218	2936	41.53
7	A	3144	2869	48.53
8	A	1846	1685	19.90
9	A	1632	1489	16.48
10	A	1622	1480	10.93
11	A	1616	1475	3.81
12	A	1564	1427	3.73
13	A	1465	1337	14.29
14	A	1447	1320	0.70
15	A	1407	1284	67.60
16	A	1304	1190	3.65
17	A	1219	1112	1.39
18	A	1194	1089	2.26
19	A	1169	1067	7.39
20	A	1098	1002	58.89
21	A	1038	947	6.50
22	A	965	881	3.72
23	A	890	812	10.31
24	A	667	609	116.48
25	A	527	481	3.07
26	A	363	332	9.39
27	A	298	272	2.28
28	A	209	191	1.55
29	A	163	149	2.70
30	A	90	82	0.67

Unscaled Zero Point Vibrational Energy (zpe) 23306.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 21267.0 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 HF/CEP-121G

A	B	C
0.46114	0.04793	0.04604

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.757	0.879	0.063
C2	0.543	0.243	0.453
C3	1.611	0.203	-0.353
C4	2.947	-0.406	0.012
Cl5	-2.130	-0.422	-0.079
H6	-1.136	1.559	0.809
H7	-0.724	1.349	-0.906
H8	0.585	-0.189	1.439
H9	1.538	0.629	-1.344
H10	2.935	-0.818	1.015
H11	3.206	-1.203	-0.681
H12	3.739	0.338	-0.042

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4984	2.4979	3.9210	1.8965	1.0778	1.0776	2.1990	2.7039	4.1733	4.5378	4.5294
C2	1.4984		1.3395	2.5295	2.8051	2.1618	2.1618	1.0775	2.0905	2.6768	3.2360	3.2355
C3	2.4979	1.3395		1.5127	3.8028	3.2764	2.6592	2.1024	1.0810	2.1602	2.1509	2.1543
C4	3.9210	2.5295	1.5127		5.0777	4.6005	4.1710	2.7685	2.2122	1.0848	1.0875	1.0876
Cl5	1.8965	2.8051	3.8028	5.0777		2.3875	2.4076	3.1192	4.0200	5.1965	5.4257	5.9176
H6	1.0778	2.1618	3.2764	4.6005	2.3875		1.7759	2.5327	3.5564	4.7183	5.3568	5.0964
H7	1.0776	2.1618	2.6592	4.1710	2.4076	1.7759		3.0950	2.4139	4.6661	4.6907	4.6564
H8	2.1990	1.0775	2.1024	2.7685	3.1192	2.5327	3.0950		3.0536	2.4692	3.5202	3.5238
H9	2.7039	2.0905	1.0810	2.2122	4.0200	3.5564	2.4139	3.0536		3.0999	2.5645	2.5732
H10	4.1733	2.6768	2.1602	1.0848	5.1965	4.7183	4.6661	2.4692	3.0999		1.7603	1.7608
H11	4.5378	3.2360	2.1509	1.0875	5.4257	5.3568	4.6907	3.5202	2.5645	1.7603		1.7518
H12	4.5294	3.2355	2.1543	1.0876	5.9176	5.0964	4.6564	3.5238	2.5732	1.7608	1.7518

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	123.235	C1	C2	H8	116.274
C2	C1	Cl5	110.887	C2	C1	H6	113.083
C2	C1	H7	113.100	C2	C3	C4	124.855
C2	C3	H9	119.079	C3	C2	H8	120.491
C3	C4	H10	111.471	C3	C4	H11	110.560
C3	C4	H12	110.825	C4	C3	H9	116.066
Cl5	C1	H6	103.322	Cl5	C1	H7	104.718
H6	C1	H7	110.966	H10	C4	H11	108.256
H10	C4	H12	108.292	H11	C4	H12	107.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.530
2	C	-0.013
3	C	-0.017
4	C	-0.575
5	Cl	-0.116
6	H	0.201
7	H	0.209
8	H	0.186
9	H	0.166
10	H	0.168
11	H	0.162
12	H	0.158

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	3.053	1.787	0.044	3.538
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.583	-3.317	-1.211
y	-3.317	-37.984	-0.900
z	-1.211	-0.900	-36.697

Traceless
	x	y	z
x	-4.243	-3.317	-1.211
y	-3.317	1.156	-0.900
z	-1.211	-0.900	3.086

Polar
3z²-r²	6.173
x²-y²	-3.599
xy	-3.317
xz	-1.211
yz	-0.900

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.717	0.741	-1.164
y	0.741	6.429	-0.095
z	-1.164	-0.095	6.534

<r²> (average value of r²) Å²

<r²>	162.483
(<r²>)^1/2	12.747

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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