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 B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.661075
Energy at 298.15K	-41.668030
HF Energy	-41.661075
Nuclear repulsion energy	87.398182

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3082	12.95
2	A'	3126	3027	49.97
3	A'	3120	3021	12.27
4	A'	3082	2985	33.84
5	A'	3024	2928	44.89
6	A'	1738	1683	2.19
7	A'	1507	1459	17.35
8	A'	1482	1435	2.03
9	A'	1437	1391	6.25
10	A'	1348	1306	0.54
11	A'	1326	1284	29.13
12	A'	1294	1253	12.89
13	A'	1131	1095	0.94
14	A'	1059	1026	11.87
15	A'	918	889	10.73
16	A'	665	644	22.21
17	A'	551	534	12.64
18	A'	327	317	1.58
19	A'	170	164	1.74
20	A"	3152	3052	21.79
21	A"	3090	2992	48.92
22	A"	1496	1449	14.12
23	A"	1166	1129	5.73
24	A"	1089	1055	2.60
25	A"	1015	983	78.67
26	A"	945	915	0.87
27	A"	759	735	1.50
28	A"	237	229	8.54
29	A"	198	192	2.02
30	A"	91	88	2.07

Unscaled Zero Point Vibrational Energy (zpe) 21862.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 21171.6 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/CEP-31G

A	B	C
0.32435	0.05749	0.04976

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.343	0.345	0.000
C2	0.000	1.060	0.000
C3	1.243	0.495	0.000
C4	2.537	1.300	0.000
Cl5	-1.214	-1.554	0.000
H6	-1.935	0.578	0.898
H7	-1.935	0.578	-0.898
H8	-0.099	2.155	0.000
H9	1.331	-0.596	0.000
H10	2.342	2.386	0.000
H11	3.151	1.060	0.889
H12	3.151	1.060	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5215	2.5900	3.9960	1.9039	1.1010	1.1010	2.1967	2.8347	4.2120	4.6363	4.6363
C2	1.5215		1.3656	2.5486	2.8828	2.1870	2.1870	1.0994	2.1253	2.6907	3.2739	3.2739
C3	2.5900	1.3656		1.5248	3.1988	3.3033	3.3033	2.1351	1.0946	2.1873	2.1796	2.1796
C4	3.9960	2.5486	1.5248		4.7137	4.6182	4.6182	2.7712	2.2480	1.1027	1.1064	1.1064
Cl5	1.9039	2.8828	3.1988	4.7137		2.4242	2.4242	3.8738	2.7188	5.3071	5.1647	5.1647
H6	1.1010	2.1870	3.3033	4.6182	2.4242		1.7969	2.5817	3.5851	4.7289	5.1086	5.4121
H7	1.1010	2.1870	3.3033	4.6182	2.4242	1.7969		2.5817	3.5851	4.7289	5.4121	5.1086
H8	2.1967	1.0994	2.1351	2.7712	3.8738	2.5817	2.5817		3.1012	2.4514	3.5426	3.5426
H9	2.8347	2.1253	1.0946	2.2480	2.7188	3.5851	3.5851	3.1012		3.1489	2.6166	2.6166
H10	4.2120	2.6907	2.1873	1.1027	5.3071	4.7289	4.7289	2.4514	3.1489		1.7893	1.7893
H11	4.6363	3.2739	2.1796	1.1064	5.1647	5.1086	5.4121	3.5426	2.6166	1.7893		1.7773
H12	4.6363	3.2739	2.1796	1.1064	5.1647	5.4121	5.1086	3.5426	2.6166	1.7893	1.7773

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	127.468	C1	C2	H8	112.895
C2	C1	Cl5	114.155	C2	C1	H6	112.015
C2	C1	H7	112.015	C2	C3	C4	123.609
C2	C3	H9	119.098	C3	C2	H8	119.637
C3	C4	H10	111.695	C3	C4	H11	110.858
C3	C4	H12	110.858	C4	C3	H9	117.292
Cl5	C1	H6	104.362	Cl5	C1	H7	104.362
H6	C1	H7	109.382	H10	C4	H11	108.189
H10	C4	H12	108.189	H11	C4	H12	106.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.478
2	C	-0.198
3	C	-0.114
4	C	-0.564
5	Cl	-0.102
6	H	0.198
7	H	0.198
8	H	0.278
9	H	0.309
10	H	0.175
11	H	0.150
12	H	0.150

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

	x	y	z	Total
	0.467	2.592	0.000	2.633
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.215	-3.369	0.000
y	-3.369	-38.426	0.000
z	0.000	0.000	-38.907

Traceless
	x	y	z
x	4.451	-3.369	0.000
y	-3.369	-1.865	0.000
z	0.000	0.000	-2.586

Polar
3z²-r²	-5.173
x²-y²	4.210
xy	-3.369
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	0.361	0.000
y	0.361	8.745	0.000
z	0.000	0.000	4.463

<r²> (average value of r²) Å²

<r²>	153.720
(<r²>)^1/2	12.398

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.665977
Energy at 298.15K	-41.672915
HF Energy	-41.665977
Nuclear repulsion energy	86.273834

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3104	23.54
2	A	3173	3073	10.18
3	A	3146	3047	51.29
4	A	3125	3026	9.49
5	A	3116	3017	30.84
6	A	3090	2992	43.39
7	A	3025	2930	38.78
8	A	1713	1659	27.46
9	A	1503	1455	21.32
10	A	1494	1447	16.68
11	A	1492	1445	5.10
12	A	1433	1388	5.42
13	A	1347	1304	2.60
14	A	1342	1300	0.88
15	A	1270	1230	42.59
16	A	1200	1162	8.66
17	A	1113	1078	4.68
18	A	1111	1076	9.10
19	A	1084	1049	1.13
20	A	1031	999	71.31
21	A	959	928	14.89
22	A	892	864	3.23
23	A	831	805	7.44
24	A	597	578	96.47
25	A	491	476	2.84
26	A	328	318	11.34
27	A	279	270	2.44
28	A	203	196	2.32
29	A	152	147	3.09
30	A	90	87	0.50

Unscaled Zero Point Vibrational Energy (zpe) 21917.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 21224.7 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/CEP-31G

A	B	C
0.43597	0.04696	0.04506

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.752	0.906	0.028
C2	0.551	0.294	0.465
C3	1.627	0.174	-0.376
C4	2.971	-0.416	0.028
Cl5	-2.154	-0.438	-0.063
H6	-1.165	1.627	0.745
H7	-0.715	1.326	-0.984
H8	0.612	-0.064	1.497
H9	1.530	0.522	-1.414
H10	2.968	-0.742	1.080
H11	3.220	-1.289	-0.605
H12	3.786	0.321	-0.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5037	2.5210	3.9505	1.9444	1.0978	1.0969	2.2272	2.7258	4.2023	4.5817	4.5770
C2	1.5037		1.3709	2.5599	2.8512	2.1908	2.1832	1.0948	2.1302	2.7011	3.2825	3.2852
C3	2.5210	1.3709		1.5228	3.8426	3.3408	2.6793	2.1439	1.0983	2.1819	2.1753	2.1807
C4	3.9505	2.5599	1.5228		5.1257	4.6686	4.2005	2.8013	2.2438	1.1020	1.1064	1.1064
Cl5	1.9444	2.8512	3.8426	5.1257		2.4287	2.4559	3.1982	4.0388	5.2569	5.4676	5.9879
H6	1.0978	2.1908	3.3408	4.6686	2.4287		1.8122	2.5663	3.6250	4.7757	5.4363	5.1905
H7	1.0969	2.1832	2.6793	4.2005	2.4559	1.8122		3.1390	2.4224	4.7014	4.7397	4.6942
H8	2.2272	1.0948	2.1439	2.8013	3.1982	2.5663	3.1390		3.1077	2.4865	3.5664	3.5764
H9	2.7258	2.1302	1.0983	2.2438	4.0388	3.6250	2.4224	3.1077		3.1442	2.6059	2.6151
H10	4.2023	2.7011	2.1819	1.1020	5.2569	4.7757	4.7014	2.4865	3.1442		1.7897	1.7905
H11	4.5817	3.2825	2.1753	1.1064	5.4676	5.4363	4.7397	3.5664	2.6059	1.7897		1.7774
H12	4.5770	3.2852	2.1807	1.1064	5.9879	5.1905	4.6942	3.5764	2.6151	1.7905	1.7774

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	122.498	C1	C2	H8	117.114
C2	C1	Cl5	110.918	C2	C1	H6	113.814
C2	C1	H7	113.245	C2	C3	C4	124.336
C2	C3	H9	118.837	C3	C2	H8	120.388
C3	C4	H10	111.449	C3	C4	H11	110.658
C3	C4	H12	111.086	C4	C3	H9	116.827
Cl5	C1	H6	102.346	Cl5	C1	H7	104.219
H6	C1	H7	111.319	H10	C4	H11	108.269
H10	C4	H12	108.342	H11	C4	H12	106.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.577
2	C	-0.046
3	C	-0.213
4	C	-0.526
5	Cl	-0.133
6	H	0.207
7	H	0.223
8	H	0.302
9	H	0.278
10	H	0.181
11	H	0.154
12	H	0.150

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

	x	y	z	Total
	3.078	1.580	-0.018	3.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.041	-3.135	-1.038
y	-3.135	-37.395	-0.702
z	-1.038	-0.702	-35.779

Traceless
	x	y	z
x	-3.454	-3.135	-1.038
y	-3.135	0.515	-0.702
z	-1.038	-0.702	2.939

Polar
3z²-r²	5.878
x²-y²	-2.646
xy	-3.135
xz	-1.038
yz	-0.702

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

	x	y	z
x	12.555	0.617	-0.924
y	0.617	6.166	-0.040
z	-0.924	-0.040	5.888

<r²> (average value of r²) Å²

<r²>	165.058
(<r²>)^1/2	12.847

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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