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 PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.488736
Energy at 298.15K	-616.495725
HF Energy	-616.488736
Nuclear repulsion energy	204.884501

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3057	7.98
2	A'	3038	3018	13.04
3	A'	3034	3015	14.10
4	A'	2982	2962	17.33
5	A'	2953	2934	28.47
6	A'	1694	1683	0.62
7	A'	1438	1429	13.97
8	A'	1415	1406	2.85
9	A'	1359	1350	2.84
10	A'	1288	1279	0.19
11	A'	1274	1266	24.23
12	A'	1246	1238	10.58
13	A'	1094	1087	0.86
14	A'	1020	1013	13.53
15	A'	887	881	12.01
16	A'	693	689	18.85
17	A'	569	565	4.83
18	A'	325	323	1.18
19	A'	164	163	0.76
20	A"	3020	3000	2.37
21	A"	3001	2982	13.00
22	A"	1425	1416	7.18
23	A"	1152	1144	2.26
24	A"	1029	1022	0.58
25	A"	954	947	34.28
26	A"	912	906	0.54
27	A"	708	703	0.57
28	A"	238	237	4.05
29	A"	205	204	2.68
30	A"	125	124	0.92

Unscaled Zero Point Vibrational Energy (zpe) 21158.9 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 21021.3 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.34752	0.05997	0.05214

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.306	0.000
C2	0.000	1.019	0.000
C3	1.222	0.482	0.000
C4	2.499	1.262	0.000
Cl5	-1.198	-1.496	0.000
H6	-1.907	0.569	0.887
H7	-1.907	0.569	-0.887
H8	-0.108	2.111	0.000
H9	1.308	-0.609	0.000
H10	2.317	2.346	0.000
H11	3.112	1.016	0.881
H12	3.112	1.016	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4947	2.5420	3.9303	1.8059	1.0991	1.0991	2.1705	2.7767	4.1642	4.5676	4.5676
C2	1.4947		1.3354	2.5104	2.7862	2.1505	2.1505	1.0974	2.0886	2.6698	3.2340	3.2340
C3	2.5420	1.3354		1.4962	3.1257	3.2534	3.2534	2.1039	1.0941	2.1617	2.1522	2.1522
C4	3.9303	2.5104	1.4962		4.6126	4.5468	4.5468	2.7417	2.2182	1.0985	1.1014	1.1014
Cl5	1.8059	2.7862	3.1257	4.6126		2.3569	2.3569	3.7684	2.6584	5.2073	5.0659	5.0659
H6	1.0991	2.1505	3.2534	4.5468	2.3569		1.7744	2.5295	3.5367	4.6670	5.0380	5.3394
H7	1.0991	2.1505	3.2534	4.5468	2.3569	1.7744		2.5295	3.5367	4.6670	5.3394	5.0380
H8	2.1705	1.0974	2.1039	2.7417	3.7684	2.5295	2.5295		3.0670	2.4366	3.5133	3.5133
H9	2.7767	2.0886	1.0941	2.2182	2.6584	3.5367	3.5367	3.0670		3.1223	2.5831	2.5831
H10	4.1642	2.6698	2.1617	1.0985	5.2073	4.6670	4.6670	2.4366	3.1223		1.7820	1.7820
H11	4.5676	3.2340	2.1522	1.1014	5.0659	5.0380	5.3394	3.5133	2.5831	1.7820		1.7629
H12	4.5676	3.2340	2.1522	1.1014	5.0659	5.3394	5.0380	3.5133	2.5831	1.7820	1.7629

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	127.761	C1	C2	H8	112.831
C2	C1	Cl5	114.832	C2	C1	H6	111.094
C2	C1	H7	111.094	C2	C3	C4	124.803
C2	C3	H9	118.228	C3	C2	H8	119.408
C3	C4	H10	111.934	C3	C4	H11	110.987
C3	C4	H12	110.987	C4	C3	H9	116.969
Cl5	C1	H6	105.868	Cl5	C1	H7	105.868
H6	C1	H7	107.653	H10	C4	H11	108.197
H10	C4	H12	108.197	H11	C4	H12	106.317

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.064
2	C	-0.370
3	C	-0.281
4	C	-0.633
5	Cl	-0.281
6	H	0.188
7	H	0.188
8	H	0.229
9	H	0.386
10	H	0.234
11	H	0.202
12	H	0.202

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

	x	y	z	Total
	0.352	1.903	0.000	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.107	-2.489	0.000
y	-2.489	-38.993	0.000
z	0.000	0.000	-39.829

Traceless
	x	y	z
x	3.304	-2.489	0.000
y	-2.489	-1.025	0.000
z	0.000	0.000	-2.279

Polar
3z²-r²	-4.557
x²-y²	2.886
xy	-2.489
xz	0.000
yz	0.000

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

	x	y	z
x	12.576	0.910	0.000
y	0.910	10.599	0.000
z	0.000	0.000	7.712

<r²> (average value of r²) Å²

<r²>	210.809
(<r²>)^1/2	14.519

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.490969
Energy at 298.15K	-616.497882
HF Energy	-616.490969
Nuclear repulsion energy	200.427654

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3056	15.54
2	A	3060	3040	3.97
3	A	3053	3033	21.90
4	A	3036	3016	1.23
5	A	3007	2988	12.44
6	A	3001	2981	11.35
7	A	2953	2934	22.39
8	A	1675	1664	16.92
9	A	1435	1426	17.29
10	A	1426	1416	3.18
11	A	1423	1413	8.44
12	A	1356	1347	3.06
13	A	1293	1285	1.56
14	A	1286	1277	0.41
15	A	1216	1208	34.62
16	A	1162	1155	4.28
17	A	1081	1074	0.58
18	A	1077	1070	1.79
19	A	1025	1019	0.89
20	A	959	953	35.61
21	A	919	913	13.45
22	A	861	855	3.99
23	A	775	770	10.47
24	A	648	644	66.36
25	A	479	476	1.27
26	A	340	337	5.85
27	A	268	266	2.05
28	A	210	208	1.17
29	A	153	152	2.89
30	A	89	88	0.36

Unscaled Zero Point Vibrational Energy (zpe) 21169.4 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 21031.8 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.47881	0.04887	0.04707

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.843	0.085
C2	0.521	0.211	0.455
C3	1.599	0.214	-0.339
C4	2.924	-0.388	0.002
Cl5	-2.101	-0.409	-0.091
H6	-1.143	1.528	0.856
H7	-0.716	1.364	-0.877
H8	0.564	-0.273	1.436
H9	1.520	0.695	-1.321
H10	2.917	-0.851	0.997
H11	3.206	-1.157	-0.735
H12	3.723	0.370	-0.021

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4836	2.4876	3.8943	1.8361	1.0963	1.0954	2.2021	2.6909	4.1583	4.5251	4.5185
C2	1.4836		1.3396	2.5182	2.7489	2.1585	2.1521	1.0945	2.0946	2.6765	3.2403	3.2412
C3	2.4876	1.3396		1.4942	3.7606	3.2666	2.6402	2.1115	1.0964	2.1574	2.1487	2.1525
C4	3.8943	2.5182	1.4942		5.0257	4.5756	4.1336	2.7638	2.2121	1.0979	1.1015	1.1015
Cl5	1.8361	2.7489	3.7606	5.0257		2.3596	2.3834	3.0747	3.9799	5.1532	5.3976	5.8759
H6	1.0963	2.1585	3.2666	4.5756	2.3596		1.7922	2.5479	3.5384	4.7071	5.3522	5.0774
H7	1.0954	2.1521	2.6402	4.1336	2.3834	1.7922		3.1091	2.3751	4.6488	4.6636	4.6279
H8	2.2021	1.0945	2.1115	2.7638	3.0747	2.5479	3.1091		3.0741	2.4619	3.5318	3.5373
H9	2.6909	2.0946	1.0964	2.2121	3.9799	3.5384	2.3751	3.0741		3.1168	2.5716	2.5784
H10	4.1583	2.6765	2.1574	1.0979	5.1532	4.7071	4.6488	2.4619	3.1168		1.7828	1.7827
H11	4.5251	3.2403	2.1487	1.1015	5.3976	5.3522	4.6636	3.5318	2.5716	1.7828		1.7629
H12	4.5185	3.2412	2.1525	1.1015	5.8759	5.0774	4.6279	3.5373	2.5784	1.7827	1.7629

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	123.480	C1	C2	H8	116.526
C2	C1	Cl5	111.356	C2	C1	H6	112.722
C2	C1	H7	112.244	C2	C3	C4	125.310
C2	C3	H9	118.258	C3	C2	H8	119.994
C3	C4	H10	111.756	C3	C4	H11	110.830
C3	C4	H12	111.144	C4	C3	H9	116.432
Cl5	C1	H6	104.305	Cl5	C1	H7	106.007
H6	C1	H7	109.712	H10	C4	H11	108.300
H10	C4	H12	108.298	H11	C4	H12	106.304

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.158
2	C	-0.249
3	C	-0.326
4	C	-0.593
5	Cl	-0.277
6	H	0.176
7	H	0.228
8	H	0.290
9	H	0.271
10	H	0.239
11	H	0.202
12	H	0.198

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

	x	y	z	Total
	2.287	1.132	0.090	2.553
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.027	-2.061	-0.946
y	-2.061	-38.457	-0.690
z	-0.946	-0.690	-37.659

Traceless
	x	y	z
x	-1.969	-2.061	-0.946
y	-2.061	0.385	-0.690
z	-0.946	-0.690	1.583

Polar
3z²-r²	3.167
x²-y²	-1.569
xy	-2.061
xz	-0.946
yz	-0.690

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

	x	y	z
x	14.796	0.022	-0.625
y	0.022	8.730	-0.165
z	-0.625	-0.165	8.778

<r²> (average value of r²) Å²

<r²>	232.596
(<r²>)^1/2	15.251

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

using model chemistry: PBEPBE/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: PBEPBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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