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 BLYP/6-31G

	hartrees
Energy at 0K	-616.655398
Energy at 298.15K	-616.662256
HF Energy	-616.655398
Nuclear repulsion energy	200.278335

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3081	10.89
2	A'	3041	3018	30.63
3	A'	3037	3014	10.88
4	A'	3011	2988	21.52
5	A'	2951	2929	36.37
6	A'	1701	1688	1.30
7	A'	1501	1489	11.61
8	A'	1477	1466	0.85
9	A'	1426	1415	1.86
10	A'	1335	1325	0.30
11	A'	1319	1309	19.97
12	A'	1264	1254	25.15
13	A'	1107	1099	1.17
14	A'	1039	1031	10.03
15	A'	902	895	12.79
16	A'	644	639	15.75
17	A'	533	529	18.16
18	A'	323	321	2.24
19	A'	166	164	1.59
20	A"	3064	3041	11.71
21	A"	2999	2976	29.17
22	A"	1489	1478	7.70
23	A"	1156	1147	2.10
24	A"	1071	1063	0.24
25	A"	974	967	36.36
26	A"	916	909	1.14
27	A"	725	720	0.91
28	A"	233	231	5.25
29	A"	199	198	1.66
30	A"	80	80	1.97

Unscaled Zero Point Vibrational Energy (zpe) 21393.1 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 21230.5 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 BLYP/6-31G

A	B	C
0.32488	0.05753	0.04980

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.330	0.352	0.000
C2	0.000	1.056	0.000
C3	1.234	0.515	0.000
C4	2.522	1.309	0.000
Cl5	-1.208	-1.568	0.000
H6	-1.928	0.576	0.897
H7	-1.928	0.576	-0.897
H8	-0.111	2.152	0.000
H9	1.333	-0.577	0.000
H10	2.336	2.397	0.000
H11	3.139	1.069	0.886
H12	3.139	1.069	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5051	2.5698	3.9695	1.9245	1.1007	1.1007	2.1738	2.8205	4.1975	4.6124	4.6124
C2	1.5051		1.3480	2.5347	2.8892	2.1799	2.1799	1.1011	2.1079	2.6930	3.2618	3.2618
C3	2.5698	1.3480		1.5133	3.2097	3.2877	3.2877	2.1189	1.0958	2.1807	2.1727	2.1727
C4	3.9695	2.5347	1.5133		4.7110	4.5984	4.5984	2.7643	2.2299	1.1030	1.1064	1.1064
Cl5	1.9245	2.8892	3.2097	4.7110		2.4335	2.4335	3.8785	2.7272	5.3176	5.1609	5.1609
H6	1.1007	2.1799	3.2877	4.5984	2.4335		1.7932	2.5669	3.5731	4.7221	5.0912	5.3943
H7	1.1007	2.1799	3.2877	4.5984	2.4335	1.7932		2.5669	3.5731	4.7221	5.3943	5.0912
H8	2.1738	1.1011	2.1189	2.7643	3.8785	2.5669	2.5669		3.0869	2.4587	3.5384	3.5384
H9	2.8205	2.1079	1.0958	2.2299	2.7272	3.5731	3.5731	3.0869		3.1380	2.5993	2.5993
H10	4.1975	2.6930	2.1807	1.1030	5.3176	4.7221	4.7221	2.4587	3.1380		1.7872	1.7872
H11	4.6124	3.2618	2.1727	1.1064	5.1609	5.0912	5.3943	3.5384	2.5993	1.7872		1.7724
H12	4.6124	3.2618	2.1727	1.1064	5.1609	5.3943	5.0912	3.5384	2.5993	1.7872	1.7724

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	128.415	C1	C2	H8	112.112
C2	C1	Cl5	114.239	C2	C1	H6	112.636
C2	C1	H7	112.636	C2	C3	C4	124.614
C2	C3	H9	118.851	C3	C2	H8	119.473
C3	C4	H10	111.965	C3	C4	H11	111.119
C3	C4	H12	111.119	C4	C3	H9	116.535
Cl5	C1	H6	103.750	Cl5	C1	H7	103.750
H6	C1	H7	109.093	H10	C4	H11	107.977
H10	C4	H12	107.977	H11	C4	H12	106.451

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.422
2	C	-0.062
3	C	-0.029
4	C	-0.425
5	Cl	-0.073
6	H	0.184
7	H	0.184
8	H	0.110
9	H	0.129
10	H	0.127
11	H	0.138
12	H	0.138

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

	x	y	z	Total
	0.441	2.468	0.000	2.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.225	-2.974	0.000
y	-2.974	-39.443	0.000
z	0.000	0.000	-39.305

Traceless
	x	y	z
x	4.149	-2.974	0.000
y	-2.974	-2.178	0.000
z	0.000	0.000	-1.971

Polar
3z²-r²	-3.941
x²-y²	4.218
xy	-2.974
xz	0.000
yz	0.000

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

	x	y	z
x	9.800	0.537	0.000
y	0.537	8.876	0.000
z	0.000	0.000	4.549

<r²> (average value of r²) Å²

<r²>	218.803
(<r²>)^1/2	14.792

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-616.660364
Energy at 298.15K	-616.667218
HF Energy	-616.660364
Nuclear repulsion energy	195.694891

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3107	13.92
2	A	3093	3069	17.34
3	A	3066	3043	33.69
4	A	3054	3031	14.24
5	A	3044	3021	4.74
6	A	2999	2976	23.59
7	A	2953	2930	27.67
8	A	1669	1656	33.40
9	A	1496	1485	16.71
10	A	1488	1477	2.93
11	A	1487	1475	9.76
12	A	1423	1412	2.99
13	A	1343	1333	0.79
14	A	1332	1321	0.33
15	A	1228	1218	43.03
16	A	1183	1174	11.39
17	A	1090	1082	0.79
18	A	1085	1077	11.10
19	A	1066	1058	1.04
20	A	989	981	30.94
21	A	943	936	13.76
22	A	863	857	6.59
23	A	803	797	5.84
24	A	543	539	95.51
25	A	491	487	4.91
26	A	314	311	18.62
27	A	279	276	1.96
28	A	205	204	1.76
29	A	152	150	3.05
30	A	91	90	0.55

Unscaled Zero Point Vibrational Energy (zpe) 21449.9 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 21286.8 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 BLYP/6-31G

A	B	C
0.42528	0.04726	0.04519

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.728	0.927	-0.007
C2	0.560	0.344	0.444
C3	1.618	0.141	-0.379
C4	2.953	-0.425	0.044
Cl5	-2.154	-0.449	-0.044
H6	-1.159	1.664	0.681
H7	-0.714	1.302	-1.037
H8	0.632	0.072	1.504
H9	1.519	0.406	-1.441
H10	2.972	-0.669	1.118
H11	3.187	-1.347	-0.522
H12	3.774	0.287	-0.164

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4845	2.5021	3.9216	1.9821	1.0962	1.0964	2.2052	2.7168	4.1838	4.5564	4.5504
C2	1.4845		1.3556	2.5447	2.8697	2.1810	2.1762	1.0961	2.1164	2.7012	3.2695	3.2715
C3	2.5021	1.3556		1.5102	3.8325	3.3401	2.6867	2.1265	1.0992	2.1752	2.1666	2.1720
C4	3.9216	2.5447	1.5102		5.1077	4.6561	4.1945	2.7865	2.2248	1.1021	1.1065	1.1065
Cl5	1.9821	2.8697	3.8325	5.1077		2.4457	2.4748	3.2294	4.0219	5.2611	5.4367	5.9751
H6	1.0962	2.1810	3.3401	4.6561	2.4457		1.8110	2.5343	3.6416	4.7647	5.4221	5.1914
H7	1.0964	2.1762	2.6867	4.1945	2.4748	1.8110		3.1273	2.4401	4.7027	4.7428	4.6837
H8	2.2052	1.0961	2.1265	2.7865	3.2294	2.5343	3.1273		3.0939	2.4846	3.5556	3.5639
H9	2.7168	2.1164	1.0992	2.2248	4.0219	3.6416	2.4401	3.0939		3.1332	2.5875	2.5945
H10	4.1838	2.7012	2.1752	1.1021	5.2611	4.7647	4.7027	2.4846	3.1332		1.7880	1.7888
H11	4.5564	3.2695	2.1666	1.1065	5.4367	5.4221	4.7428	3.5556	2.5875	1.7880		1.7723
H12	4.5504	3.2715	2.1720	1.1065	5.9751	5.1914	4.6837	3.5639	2.5945	1.7888	1.7723

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	123.460	C1	C2	H8	116.611
C2	C1	Cl5	110.933	C2	C1	H6	114.528
C2	C1	H7	114.121	C2	C3	C4	125.143
C2	C3	H9	118.749	C3	C2	H8	119.929
C3	C4	H10	111.801	C3	C4	H11	110.844
C3	C4	H12	111.278	C4	C3	H9	116.107
Cl5	C1	H6	101.294	Cl5	C1	H7	103.221
H6	C1	H7	111.370	H10	C4	H11	108.103
H10	C4	H12	108.173	H11	C4	H12	106.428

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.396
2	C	-0.015
3	C	-0.038
4	C	-0.423
5	Cl	-0.131
6	H	0.182
7	H	0.174
8	H	0.115
9	H	0.107
10	H	0.137
11	H	0.147
12	H	0.141

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

	x	y	z	Total
	3.142	1.580	-0.049	3.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.549	-3.075	-0.715
y	-3.075	-37.959	-0.369
z	-0.715	-0.369	-36.871

Traceless
	x	y	z
x	-3.134	-3.075	-0.715
y	-3.075	0.751	-0.369
z	-0.715	-0.369	2.383

Polar
3z²-r²	4.767
x²-y²	-2.590
xy	-3.075
xz	-0.715
yz	-0.369

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

	x	y	z
x	12.957	0.262	-0.840
y	0.262	5.952	-0.106
z	-0.840	-0.106	6.374

<r²> (average value of r²) Å²

<r²>	240.773
(<r²>)^1/2	15.517

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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