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 PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-616.407679
Energy at 298.15K	-616.414611
HF Energy	-616.407679
Nuclear repulsion energy	203.858170

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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3063	9.52
2	A'	3058	3023	14.86
3	A'	3055	3020	15.59
4	A'	2994	2960	19.09
5	A'	2964	2931	31.31
6	A'	1701	1681	0.69
7	A'	1446	1430	15.91
8	A'	1422	1406	4.14
9	A'	1367	1351	3.87
10	A'	1288	1274	7.75
11	A'	1278	1264	29.96
12	A'	1255	1240	3.89
13	A'	1097	1085	0.67
14	A'	1023	1012	13.21
15	A'	890	880	13.13
16	A'	694	686	22.67
17	A'	570	563	5.56
18	A'	327	323	1.07
19	A'	164	163	0.90
20	A"	3039	3005	3.10
21	A"	3022	2988	14.22
22	A"	1433	1417	9.13
23	A"	1156	1143	3.95
24	A"	1026	1014	0.30
25	A"	949	938	42.77
26	A"	915	904	0.79
27	A"	700	692	0.59
28	A"	234	231	4.95
29	A"	201	199	3.55
30	A"	113	112	1.25

Unscaled Zero Point Vibrational Energy (zpe) 21239.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 20997.7 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 PBEPBEultrafine/6-31+G**

A	B	C
0.34644	0.05916	0.05151

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.302	0.000
C2	0.000	1.021	0.000
C3	1.234	0.486	0.000
C4	2.509	1.279	0.000
Cl5	-1.206	-1.507	0.000
H6	-1.912	0.570	0.890
H7	-1.912	0.570	-0.890
H8	-0.114	2.116	0.000
H9	1.329	-0.607	0.000
H10	2.320	2.365	0.000
H11	3.126	1.038	0.885
H12	3.126	1.038	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5014	2.5583	3.9501	1.8121	1.1031	1.1031	2.1770	2.7986	4.1822	4.5905	4.5905
C2	1.5014		1.3442	2.5225	2.8006	2.1566	2.1566	1.1009	2.1011	2.6812	3.2486	3.2486
C3	2.5583	1.3442		1.5018	3.1507	3.2701	3.2701	2.1142	1.0976	2.1699	2.1604	2.1604
C4	3.9501	2.5225	1.5018		4.6440	4.5653	4.5653	2.7535	2.2248	1.1023	1.1051	1.1051
Cl5	1.8121	2.8006	3.1507	4.6440		2.3671	2.3671	3.7835	2.6902	5.2368	5.1016	5.1016
H6	1.1031	2.1566	3.2701	4.5653	2.3671		1.7801	2.5325	3.5610	4.6821	5.0594	5.3617
H7	1.1031	2.1566	3.2701	4.5653	2.3671	1.7801		2.5325	3.5610	4.6821	5.3617	5.0594
H8	2.1770	1.1009	2.1142	2.7535	3.7835	2.5325	2.5325		3.0812	2.4467	3.5272	3.5272
H9	2.7986	2.1011	1.0976	2.2248	2.6902	3.5610	3.5610	3.0812		3.1327	2.5917	2.5917
H10	4.1822	2.6812	2.1699	1.1023	5.2368	4.6821	4.6821	2.4467	3.1327		1.7870	1.7870
H11	4.5905	3.2486	2.1604	1.1051	5.1016	5.0594	5.3617	3.5272	2.5917	1.7870		1.7697
H12	4.5905	3.2486	2.1604	1.1051	5.1016	5.3617	5.0594	3.5272	2.5917	1.7870	1.7697

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	127.984	C1	C2	H8	112.656
C2	C1	Cl5	115.070	C2	C1	H6	110.871
C2	C1	H7	110.871	C2	C3	C4	124.739
C2	C3	H9	118.393	C3	C2	H8	119.360
C3	C4	H10	111.957	C3	C4	H11	111.027
C3	C4	H12	111.027	C4	C3	H9	116.867
Cl5	C1	H6	106.012	Cl5	C1	H7	106.012
H6	C1	H7	107.585	H10	C4	H11	108.105
H10	C4	H12	108.105	H11	C4	H12	106.395

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.817
2	C	0.308
3	C	0.053
4	C	-0.897
5	Cl	0.065
6	H	0.220
7	H	0.220
8	H	0.149
9	H	0.162
10	H	0.171
11	H	0.183
12	H	0.183

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

	x	y	z	Total
	0.355	2.012	0.000	2.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.933	-2.606	0.000
y	-2.606	-39.143	0.000
z	0.000	0.000	-40.180

Traceless
	x	y	z
x	3.729	-2.606	0.000
y	-2.606	-1.086	0.000
z	0.000	0.000	-2.642

Polar
3z²-r²	-5.284
x²-y²	3.210
xy	-2.606
xz	0.000
yz	0.000

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

	x	y	z
x	11.485	0.625	0.000
y	0.625	9.625	0.000
z	0.000	0.000	6.726

<r²> (average value of r²) Å²

<r²>	213.102
(<r²>)^1/2	14.598

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-616.410169
Energy at 298.15K	-616.417059
HF Energy	-616.410169
Nuclear repulsion energy	199.516470

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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3062	19.00
2	A	3081	3046	2.16
3	A	3073	3038	27.60
4	A	3057	3022	1.03
5	A	3023	2989	10.45
6	A	3021	2987	15.88
7	A	2966	2932	24.78
8	A	1682	1663	19.08
9	A	1444	1427	19.30
10	A	1434	1417	3.99
11	A	1432	1416	10.97
12	A	1365	1350	3.50
13	A	1298	1283	4.10
14	A	1287	1272	1.28
15	A	1235	1221	41.90
16	A	1167	1154	5.05
17	A	1090	1078	0.66
18	A	1082	1069	2.39
19	A	1023	1012	0.90
20	A	959	948	41.38
21	A	924	913	15.45
22	A	863	853	4.20
23	A	772	763	11.28
24	A	646	638	74.25
25	A	482	476	1.61
26	A	340	336	6.55
27	A	271	268	2.24
28	A	207	205	1.74
29	A	154	152	2.84
30	A	87	86	0.40

Unscaled Zero Point Vibrational Energy (zpe) 21280.0 cm^-1
Scaled (by 0.9886) 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 PBEPBEultrafine/6-31+G**

A	B	C
0.47811	0.04830	0.04657

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.841	0.085
C2	0.524	0.210	0.458
C3	1.609	0.211	-0.343
C4	2.940	-0.387	0.002
Cl5	-2.114	-0.408	-0.091
H6	-1.141	1.534	0.856
H7	-0.713	1.365	-0.881
H8	0.571	-0.269	1.445
H9	1.527	0.685	-1.332
H10	2.935	-0.844	1.005
H11	3.224	-1.164	-0.730
H12	3.740	0.376	-0.026

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4896	2.5002	3.9116	1.8417	1.1005	1.0998	2.2111	2.7054	4.1755	4.5450	4.5376
C2	1.4896		1.3485	2.5303	2.7648	2.1640	2.1580	1.0980	2.1063	2.6878	3.2543	3.2561
C3	2.5002	1.3485		1.4997	3.7825	3.2787	2.6483	2.1221	1.1001	2.1652	2.1562	2.1605
C4	3.9116	2.5303	1.4997		5.0553	4.5908	4.1470	2.7763	2.2197	1.1017	1.1051	1.1050
Cl5	1.8417	2.7648	3.7825	5.0553		2.3699	2.3941	3.0965	3.9991	5.1853	5.4290	5.9064
H6	1.1005	2.1640	3.2787	4.5908	2.3699		1.7965	2.5554	3.5535	4.7215	5.3711	5.0933
H7	1.0998	2.1580	2.6483	4.1470	2.3941	1.7965		3.1191	2.3843	4.6633	4.6820	4.6409
H8	2.2111	1.0980	2.1221	2.7763	3.0965	2.5554	3.1191		3.0880	2.4725	3.5452	3.5524
H9	2.7054	2.1063	1.1001	2.2197	3.9991	3.5535	2.3843	3.0880		3.1276	2.5809	2.5880
H10	4.1755	2.6878	2.1652	1.1017	5.1853	4.7215	4.6633	2.4725	3.1276		1.7877	1.7879
H11	4.5450	3.2543	2.1562	1.1051	5.4290	5.3711	4.6820	3.5452	2.5809	1.7877		1.7700
H12	4.5376	3.2561	2.1605	1.1050	5.9064	5.0933	4.6409	3.5524	2.5880	1.7879	1.7700

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	123.439	C1	C2	H8	116.596
C2	C1	Cl5	111.756	C2	C1	H6	112.467
C2	C1	H7	112.020	C2	C3	C4	125.262
C2	C3	H9	118.326	C3	C2	H8	119.965
C3	C4	H10	111.762	C3	C4	H11	110.827
C3	C4	H12	111.185	C4	C3	H9	116.412
Cl5	C1	H6	104.482	Cl5	C1	H7	106.201
H6	C1	H7	109.471	H10	C4	H11	108.209
H10	C4	H12	108.232	H11	C4	H12	106.418

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.510
2	C	0.063
3	C	0.067
4	C	-0.829
5	Cl	-0.064
6	H	0.220
7	H	0.206
8	H	0.154
9	H	0.146
10	H	0.177
11	H	0.187
12	H	0.184

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

	x	y	z	Total
	2.420	1.218	0.083	2.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.201	-2.263	-1.007
y	-2.263	-38.668	-0.794
z	-1.007	-0.794	-37.707

Traceless
	x	y	z
x	-2.014	-2.263	-1.007
y	-2.263	0.286	-0.794
z	-1.007	-0.794	1.728

Polar
3z²-r²	3.455
x²-y²	-1.534
xy	-2.263
xz	-1.007
yz	-0.794

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

	x	y	z
x	13.829	0.135	-0.759
y	0.135	7.733	-0.137
z	-0.759	-0.137	7.892

<r²> (average value of r²) Å²

<r²>	234.886
(<r²>)^1/2	15.326

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

using model chemistry: PBEPBEultrafine/6-31+G**

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: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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