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 PBE1PBE/6-31G*

	hartrees
Energy at 0K	-616.455378
Energy at 298.15K	-616.462478
HF Energy	-616.455378
Nuclear repulsion energy	205.650128

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3044	8.08
2	A'	3164	3007	14.22
3	A'	3153	2996	14.57
4	A'	3097	2943	19.53
5	A'	3061	2908	26.77
6	A'	1794	1705	0.84
7	A'	1519	1444	12.14
8	A'	1500	1425	3.03
9	A'	1441	1369	3.55
10	A'	1354	1286	23.07
11	A'	1342	1276	15.20
12	A'	1318	1252	1.72
13	A'	1145	1088	0.11
14	A'	1069	1016	12.62
15	A'	931	885	10.75
16	A'	735	699	21.75
17	A'	595	565	4.26
18	A'	338	321	1.11
19	A'	174	165	0.84
20	A"	3145	2988	6.31
21	A"	3122	2967	17.61
22	A"	1506	1431	7.86
23	A"	1221	1160	2.07
24	A"	1079	1026	0.05
25	A"	1003	953	36.29
26	A"	964	916	0.00
27	A"	734	697	0.42
28	A"	244	232	4.52
29	A"	209	199	2.33
30	A"	118	112	1.50

Unscaled Zero Point Vibrational Energy (zpe) 22137.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 21037.4 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 PBE1PBE/6-31G*

A	B	C
0.35221	0.06027	0.05247

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	0.295	0.000
C2	0.000	1.012	0.000
C3	1.219	0.479	0.000
C4	2.488	1.268	0.000
Cl5	-1.193	-1.492	0.000
H6	-1.901	0.564	0.883
H7	-1.901	0.564	-0.883
H8	-0.112	2.099	0.000
H9	1.316	-0.605	0.000
H10	2.298	2.346	0.000
H11	3.100	1.030	0.880
H12	3.100	1.030	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4946	2.5372	3.9222	1.7908	1.0950	1.0950	2.1659	2.7770	4.1511	4.5574	4.5574
C2	1.4946		1.3307	2.5015	2.7737	2.1430	2.1430	1.0922	2.0854	2.6568	3.2221	3.2221
C3	2.5372	1.3307		1.4943	3.1151	3.2435	3.2435	2.0964	1.0892	2.1560	2.1478	2.1478
C4	3.9222	2.5015	1.4943		4.6010	4.5319	4.5319	2.7298	2.2105	1.0948	1.0975	1.0975
Cl5	1.7908	2.7737	3.1151	4.6010		2.3467	2.3467	3.7497	2.6605	5.1879	5.0556	5.0556
H6	1.0950	2.1430	3.2435	4.5319	2.3467		1.7655	2.5166	3.5344	4.6455	5.0219	5.3222
H7	1.0950	2.1430	3.2435	4.5319	2.3467	1.7655		2.5166	3.5344	4.6455	5.3222	5.0219
H8	2.1659	1.0922	2.0964	2.7298	3.7497	2.5166	2.5166		3.0581	2.4224	3.4973	3.4973
H9	2.7770	2.0854	1.0892	2.2105	2.6605	3.5344	3.5344	3.0581		3.1109	2.5752	2.5752
H10	4.1511	2.6568	2.1560	1.0948	5.1879	4.6455	4.6455	2.4224	3.1109		1.7747	1.7747
H11	4.5574	3.2221	2.1478	1.0975	5.0556	5.0219	5.3222	3.4973	2.5752	1.7747		1.7596
H12	4.5574	3.2221	2.1478	1.0975	5.0556	5.3222	5.0219	3.4973	2.5752	1.7747	1.7596

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	127.711	C1	C2	H8	112.788
C2	C1	Cl5	114.888	C2	C1	H6	110.752
C2	C1	H7	110.752	C2	C3	C4	124.523
C2	C3	H9	118.690	C3	C2	H8	119.501
C3	C4	H10	111.836	C3	C4	H11	111.006
C3	C4	H12	111.006	C4	C3	H9	116.787
Cl5	C1	H6	106.304	Cl5	C1	H7	106.304
H6	C1	H7	107.448	H10	C4	H11	108.104
H10	C4	H12	108.104	H11	C4	H12	106.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.479
2	C	-0.144
3	C	-0.108
4	C	-0.572
5	Cl	-0.065
6	H	0.228
7	H	0.228
8	H	0.168
9	H	0.188
10	H	0.180
11	H	0.188
12	H	0.188

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

	x	y	z	Total
	0.339	2.004	0.000	2.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.084	-2.608	0.000
y	-2.608	-38.144	0.000
z	0.000	0.000	-39.046

Traceless
	x	y	z
x	3.510	-2.608	0.000
y	-2.608	-1.078	0.000
z	0.000	0.000	-2.432

Polar
3z²-r²	-4.865
x²-y²	3.059
xy	-2.608
xz	0.000
yz	0.000

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

	x	y	z
x	9.747	0.407	0.000
y	0.407	8.289	0.000
z	0.000	0.000	4.858

<r²> (average value of r²) Å²

<r²>	209.089
(<r²>)^1/2	14.460

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-616.457322
Energy at 298.15K	-616.464371
HF Energy	-616.457322
Nuclear repulsion energy	201.261454

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3039	17.24
2	A	3180	3022	1.68
3	A	3173	3015	26.68
4	A	3156	2999	2.46
5	A	3122	2967	14.94
6	A	3119	2964	16.78
7	A	3061	2909	22.63
8	A	1777	1688	13.40
9	A	1517	1441	14.57
10	A	1506	1431	2.90
11	A	1505	1430	9.50
12	A	1439	1367	2.62
13	A	1359	1292	8.27
14	A	1345	1278	1.61
15	A	1301	1237	40.91
16	A	1224	1163	3.17
17	A	1143	1086	0.70
18	A	1123	1067	2.56
19	A	1077	1024	0.33
20	A	1012	962	33.55
21	A	964	916	12.63
22	A	904	859	2.89
23	A	808	768	15.99
24	A	706	671	60.87
25	A	495	471	1.76
26	A	358	340	4.27
27	A	278	264	2.23
28	A	214	204	1.17
29	A	160	152	2.56
30	A	89	85	0.34

Unscaled Zero Point Vibrational Energy (zpe) 22155.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 21054.5 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 PBE1PBE/6-31G*

A	B	C
0.49523	0.04895	0.04723

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.820	0.114
C2	0.518	0.169	0.452
C3	1.600	0.235	-0.327
C4	2.923	-0.380	-0.011
Cl5	-2.100	-0.395	-0.104
H6	-1.122	1.483	0.910
H7	-0.710	1.385	-0.819
H8	0.554	-0.377	1.394
H9	1.531	0.777	-1.272
H10	2.904	-0.907	0.948
H11	3.217	-1.095	-0.789
H12	3.713	0.381	0.032

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4857	2.4838	3.8885	1.8116	1.0931	1.0920	2.1988	2.6893	4.1480	4.5179	4.5088
C2	1.4857		1.3341	2.5096	2.7352	2.1510	2.1454	1.0897	2.0894	2.6640	3.2286	3.2291
C3	2.4838	1.3341		1.4929	3.7593	3.2394	2.6272	2.1047	1.0917	2.1518	2.1448	2.1483
C4	3.8885	2.5096	1.4929		5.0236	4.5475	4.1195	2.7545	2.2060	1.0943	1.0974	1.0975
Cl5	1.8116	2.7352	3.7593	5.0236		2.3477	2.3684	3.0476	3.9899	5.1390	5.4066	5.8658
H6	1.0931	2.1510	3.2394	4.5475	2.3477		1.7792	2.5499	3.5062	4.6824	5.3258	5.0361
H7	1.0920	2.1454	2.6272	4.1195	2.3684	1.7792		3.0984	2.3662	4.6305	4.6456	4.6150
H8	2.1988	1.0897	2.1047	2.7545	3.0476	2.5499	3.0984		3.0649	2.4505	3.5184	3.5229
H9	2.6893	2.0894	1.0917	2.2060	3.9899	3.5062	2.3662	3.0649		3.1063	2.5658	2.5722
H10	4.1480	2.6640	2.1518	1.0943	5.1390	4.6824	4.6305	2.4505	3.1063		1.7752	1.7755
H11	4.5179	3.2286	2.1448	1.0974	5.4066	5.3258	4.6456	3.5184	2.5658	1.7752		1.7601
H12	4.5088	3.2291	2.1483	1.0975	5.8658	5.0361	4.6150	3.5229	2.5722	1.7755	1.7601

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	123.398	C1	C2	H8	116.405
C2	C1	Cl5	111.723	C2	C1	H6	112.152
C2	C1	H7	111.765	C2	C3	C4	125.079
C2	C3	H9	118.591	C3	C2	H8	120.195
C3	C4	H10	111.628	C3	C4	H11	110.863
C3	C4	H12	111.142	C4	C3	H9	116.330
Cl5	C1	H6	105.150	Cl5	C1	H7	106.665
H6	C1	H7	109.029	H10	C4	H11	108.181
H10	C4	H12	108.207	H11	C4	H12	106.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.487
2	C	-0.108
3	C	-0.115
4	C	-0.571
5	Cl	-0.082
6	H	0.228
7	H	0.223
8	H	0.176
9	H	0.165
10	H	0.187
11	H	0.193
12	H	0.189

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

	x	y	z	Total
	2.305	1.253	0.159	2.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.347	-2.026	-1.045
y	-2.026	-37.434	-0.869
z	-1.045	-0.869	-36.802

Traceless
	x	y	z
x	-2.228	-2.026	-1.045
y	-2.026	0.640	-0.869
z	-1.045	-0.869	1.588

Polar
3z²-r²	3.176
x²-y²	-1.912
xy	-2.026
xz	-1.045
yz	-0.869

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

	x	y	z
x	11.420	0.233	-0.841
y	0.233	6.029	-0.367
z	-0.841	-0.367	6.318

<r²> (average value of r²) Å²

<r²>	231.204
(<r²>)^1/2	15.205

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

using model chemistry: PBE1PBE/6-31G*

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: PBE1PBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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