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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.844977
Energy at 298.15K	-616.851951
HF Energy	-616.844977
Nuclear repulsion energy	205.986523

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3049	6.11
2	A'	3146	3009	14.45
3	A'	3129	2993	16.64
4	A'	3083	2950	15.51
5	A'	3042	2910	27.55
6	A'	1780	1703	0.86
7	A'	1495	1430	14.74
8	A'	1474	1410	3.49
9	A'	1425	1363	2.82
10	A'	1355	1297	2.18
11	A'	1343	1285	24.06
12	A'	1316	1259	7.50
13	A'	1134	1085	0.32
14	A'	1061	1014	12.92
15	A'	931	890	9.67
16	A'	730	699	18.72
17	A'	597	571	4.08
18	A'	344	330	1.13
19	A'	182	175	0.74
20	A"	3130	2994	2.25
21	A"	3100	2965	14.67
22	A"	1480	1416	7.55
23	A"	1218	1165	1.91
24	A"	1077	1030	0.62
25	A"	985	943	39.47
26	A"	952	911	0.05
27	A"	731	699	0.50
28	A"	237	227	5.72
29	A"	169	162	0.41
30	A"	54	52	1.65

Unscaled Zero Point Vibrational Energy (zpe) 21944.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20992.3 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.35393	0.06037	0.05257

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	0.297	0.000
C2	0.000	1.013	0.000
C3	1.209	0.479	0.000
C4	2.480	1.268	0.000
Cl5	-1.185	-1.491	0.000
H6	-1.892	0.561	0.882
H7	-1.892	0.561	-0.882
H8	-0.113	2.095	0.000
H9	1.310	-0.601	0.000
H10	2.290	2.340	0.000
H11	3.082	1.025	0.877
H12	3.082	1.025	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4940	2.5270	3.9140	1.7926	1.0883	1.0883	2.1605	2.7706	4.1407	4.5391	4.5391
C2	1.4940		1.3218	2.4935	2.7701	2.1357	2.1357	1.0875	2.0784	2.6470	3.2048	3.2048
C3	2.5270	1.3218		1.4960	3.1001	3.2249	3.2249	2.0876	1.0845	2.1525	2.1393	2.1393
C4	3.9140	2.4935	1.4960		4.5872	4.5160	4.5160	2.7221	2.2048	1.0896	1.0914	1.0914
Cl5	1.7926	2.7701	3.1001	4.5872		2.3426	2.3426	3.7424	2.6484	5.1723	5.0304	5.0304
H6	1.0883	2.1357	3.2249	4.5160	2.3426		1.7640	2.5091	3.5181	4.6296	4.9957	5.2965
H7	1.0883	2.1357	3.2249	4.5160	2.3426	1.7640		2.5091	3.5181	4.6296	5.2965	4.9957
H8	2.1605	1.0875	2.0876	2.7221	3.7424	2.5091	2.5091		3.0479	2.4155	3.4820	3.4820
H9	2.7706	2.0784	1.0845	2.2048	2.6484	3.5181	3.5181	3.0479		3.1002	2.5600	2.5600
H10	4.1407	2.6470	2.1525	1.0896	5.1723	4.6296	4.6296	2.4155	3.1002		1.7689	1.7689
H11	4.5391	3.2048	2.1393	1.0914	5.0304	4.9957	5.2965	3.4820	2.5600	1.7689		1.7549
H12	4.5391	3.2048	2.1393	1.0914	5.0304	5.2965	4.9957	3.4820	2.5600	1.7689	1.7549

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	127.540	C1	C2	H8	112.675
C2	C1	Cl5	114.576	C2	C1	H6	110.613
C2	C1	H7	110.613	C2	C3	C4	124.366
C2	C3	H9	119.153	C3	C2	H8	119.785
C3	C4	H10	111.743	C3	C4	H11	110.570
C3	C4	H12	110.570	C4	C3	H9	116.481
Cl5	C1	H6	106.222	Cl5	C1	H7	106.222
H6	C1	H7	108.283	H10	C4	H11	108.391
H10	C4	H12	108.391	H11	C4	H12	107.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.522
3	C	-0.368
4	C	-0.819
5	Cl	-0.307
6	H	0.250
7	H	0.250
8	H	0.349
9	H	0.428
10	H	0.273
11	H	0.269
12	H	0.269

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

	x	y	z	Total
	0.331	1.964	0.000	1.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.627	-2.603	0.000
y	-2.603	-38.598	0.000
z	0.000	0.000	-39.417

Traceless
	x	y	z
x	3.381	-2.603	0.000
y	-2.603	-1.076	0.000
z	0.000	0.000	-2.305

Polar
3z²-r²	-4.609
x²-y²	2.971
xy	-2.603
xz	0.000
yz	0.000

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

	x	y	z
x	11.673	0.696	0.000
y	0.696	10.026	0.000
z	0.000	0.000	7.452

<r²> (average value of r²) Å²

<r²>	208.888
(<r²>)^1/2	14.453

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.846882
Energy at 298.15K	-616.854020
HF Energy	-616.846882
Nuclear repulsion energy

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3039	12.60
2	A	3162	3025	3.20
3	A	3154	3017	23.29
4	A	3135	2999	4.45
5	A	3109	2974	11.26
6	A	3108	2973	14.91
7	A	3051	2918	23.99
8	A	1764	1687	12.15
9	A	1500	1435	15.45
10	A	1491	1426	7.68
11	A	1484	1420	4.52
12	A	1428	1366	3.06
13	A	1356	1297	3.85
14	A	1345	1286	1.02
15	A	1291	1235	36.47
16	A	1213	1160	2.49
17	A	1130	1081	0.61
18	A	1104	1056	1.49
19	A	1086	1039	0.87
20	A	1007	963	41.19
21	A	958	917	10.92
22	A	901	862	1.91
23	A	812	777	14.26
24	A	711	680	53.06
25	A	500	478	1.34
26	A	361	346	3.25
27	A	278	265	2.22
28	A	224	215	0.79
29	A	169	162	2.80
30	A	92	88	0.37

Unscaled Zero Point Vibrational Energy (zpe) 22049.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 21092.8 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.49768	0.04917	0.04740

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.822	0.121
C2	0.518	0.158	0.446
C3	1.597	0.245	-0.318
C4	2.917	-0.382	-0.014
Cl5	-2.096	-0.393	-0.107
H6	-1.113	1.469	0.924
H7	-0.712	1.390	-0.803
H8	0.548	-0.409	1.371
H9	1.533	0.808	-1.246
H10	2.897	-0.915	0.935
H11	3.200	-1.087	-0.799
H12	3.704	0.373	0.033

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4850	2.4762	3.8815	1.8127	1.0868	1.0862	2.1941	2.6788	4.1385	4.5004	4.4973
C2	1.4850		1.3254	2.5021	2.7281	2.1463	2.1422	1.0852	2.0773	2.6553	3.2083	3.2197
C3	2.4762	1.3254		1.4927	3.7541	3.2230	2.6228	2.0930	1.0868	2.1463	2.1385	2.1393
C4	3.8815	2.5021	1.4927		5.0142	4.5332	4.1153	2.7442	2.2019	1.0892	1.0916	1.0916
Cl5	1.8127	2.7281	3.7541	5.0142		2.3445	2.3619	3.0294	3.9889	5.1271	5.3862	5.8519
H6	1.0868	2.1463	3.2230	4.5332	2.3445		1.7747	2.5462	3.4858	4.6649	5.3013	5.0196
H7	1.0862	2.1422	2.6228	4.1153	2.3619	1.7747		3.0899	2.3617	4.6216	4.6304	4.6078
H8	2.1941	1.0852	2.0930	2.7442	3.0294	2.5462	3.0899		3.0491	2.4415	3.4928	3.5154
H9	2.6788	2.0773	1.0868	2.2019	3.9889	3.4858	2.3617	3.0491		3.0961	2.5626	2.5563
H10	4.1385	2.6553	2.1463	1.0892	5.1271	4.6649	4.6216	2.4415	3.0961		1.7688	1.7682
H11	4.5004	3.2083	2.1385	1.0916	5.3862	5.3013	4.6304	3.4928	2.5626	1.7688		1.7538
H12	4.4973	3.2197	2.1393	1.0916	5.8519	5.0196	4.6078	3.5154	2.5563	1.7682	1.7538

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	123.446	C1	C2	H8	116.361
C2	C1	Cl5	111.252	C2	C1	H6	112.212
C2	C1	H7	111.919	C2	C3	C4	125.108
C2	C3	H9	118.558	C3	C2	H8	120.187
C3	C4	H10	111.506	C3	C4	H11	110.728
C3	C4	H12	110.795	C4	C3	H9	116.332
Cl5	C1	H6	105.152	Cl5	C1	H7	106.423
H6	C1	H7	109.513	H10	C4	H11	108.405
H10	C4	H12	108.353	H11	C4	H12	106.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.356
3	C	-0.464
4	C	-0.748
5	Cl	-0.300
6	H	0.240
7	H	0.267
8	H	0.393
9	H	0.355
10	H	0.272
11	H	0.263
12	H	0.257

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

	x	y	z	Total
	2.204	1.177	0.147	2.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.784	-1.926	-1.069
y	-1.926	-37.838	-0.847
z	-1.069	-0.847	-37.308

Traceless
	x	y	z
x	-2.210	-1.926	-1.069
y	-1.926	0.708	-0.847
z	-1.069	-0.847	1.503

Polar
3z²-r²	3.005
x²-y²	-1.945
xy	-1.926
xz	-1.069
yz	-0.847

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

	x	y	z
x	13.500	0.170	-0.660
y	0.170	8.365	-0.166
z	-0.660	-0.166	8.353

<r²> (average value of r²) Å²

<r²>	230.569
(<r²>)^1/2	15.184

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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