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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-616.737487
Energy at 298.15K	-616.744573
HF Energy	-616.737487
Nuclear repulsion energy	205.030300

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3063	7.18
2	A'	3136	3026	14.42
3	A'	3131	3021	11.85
4	A'	3066	2959	19.70
5	A'	3032	2926	29.11
6	A'	1770	1708	0.80
7	A'	1459	1408	12.73
8	A'	1442	1392	2.02
9	A'	1392	1344	1.88
10	A'	1316	1270	0.58
11	A'	1302	1256	33.53
12	A'	1284	1239	4.92
13	A'	1128	1089	0.68
14	A'	1052	1015	14.42
15	A'	914	882	10.92
16	A'	720	695	20.78
17	A'	587	566	4.86
18	A'	335	323	1.20
19	A'	170	164	0.82
20	A"	3117	3008	5.13
21	A"	3098	2989	15.04
22	A"	1448	1397	7.15
23	A"	1182	1140	1.94
24	A"	1054	1017	0.22
25	A"	990	955	30.75
26	A"	936	903	0.00
27	A"	729	703	0.46
28	A"	243	234	3.91
29	A"	209	202	2.75
30	A"	123	118	1.30

Unscaled Zero Point Vibrational Energy (zpe) 21767.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 21006.0 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 B3PW91/cc-pVDZ

A	B	C
0.34826	0.06006	0.05223

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.303	0.000
C2	0.000	1.019	0.000
C3	1.222	0.481	0.000
C4	2.498	1.260	0.000
Cl5	-1.198	-1.493	0.000
H6	-1.907	0.570	0.888
H7	-1.907	0.570	-0.888
H8	-0.110	2.112	0.000
H9	1.307	-0.612	0.000
H10	2.320	2.345	0.000
H11	3.111	1.012	0.883
H12	3.111	1.012	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4955	2.5409	3.9291	1.7996	1.1013	1.1013	2.1723	2.7756	4.1677	4.5668	4.5668
C2	1.4955		1.3348	2.5094	2.7826	2.1510	2.1510	1.0987	2.0898	2.6724	3.2340	3.2340
C3	2.5409	1.3348		1.4952	3.1222	3.2534	3.2534	2.1057	1.0957	2.1642	2.1523	2.1523
C4	3.9291	2.5094	1.4952		4.6080	4.5461	4.5461	2.7436	2.2178	1.1004	1.1035	1.1035
Cl5	1.7996	2.7826	3.1222	4.6080		2.3552	2.3552	3.7653	2.6556	5.2064	5.0616	5.0616
H6	1.1013	2.1510	3.2534	4.5461	2.3552		1.7765	2.5289	3.5379	4.6698	5.0374	5.3398
H7	1.1013	2.1510	3.2534	4.5461	2.3552	1.7765		2.5289	3.5379	4.6698	5.3398	5.0374
H8	2.1723	1.0987	2.1057	2.7436	3.7653	2.5289	2.5289		3.0703	2.4411	3.5164	3.5164
H9	2.7756	2.0898	1.0957	2.2178	2.6556	3.5379	3.5379	3.0703		3.1257	2.5825	2.5825
H10	4.1677	2.6724	2.1642	1.1004	5.2064	4.6698	4.6698	2.4411	3.1257		1.7845	1.7845
H11	4.5668	3.2340	2.1523	1.1035	5.0616	5.0374	5.3398	3.5164	2.5825	1.7845		1.7668
H12	4.5668	3.2340	2.1523	1.1035	5.0616	5.3398	5.0374	3.5164	2.5825	1.7845	1.7668

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	127.642	C1	C2	H8	112.839
C2	C1	Cl5	114.914	C2	C1	H6	110.948
C2	C1	H7	110.948	C2	C3	C4	124.836
C2	C3	H9	118.261	C3	C2	H8	119.519
C3	C4	H10	112.086	C3	C4	H11	110.943
C3	C4	H12	110.943	C4	C3	H9	116.903
Cl5	C1	H6	106.044	Cl5	C1	H7	106.044
H6	C1	H7	107.521	H10	C4	H11	108.138
H10	C4	H12	108.138	H11	C4	H12	106.365

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.048
2	C	-0.081
3	C	-0.089
4	C	-0.035
5	Cl	-0.143
6	H	0.100
7	H	0.100
8	H	0.014
9	H	0.025
10	H	0.038
11	H	0.059
12	H	0.059

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

	x	y	z	Total
	0.325	1.889	0.000	1.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.084	-2.469	0.000
y	-2.469	-38.166	0.000
z	0.000	0.000	-39.023

Traceless
	x	y	z
x	3.511	-2.469	0.000
y	-2.469	-1.113	0.000
z	0.000	0.000	-2.398

Polar
3z²-r²	-4.795
x²-y²	3.082
xy	-2.469
xz	0.000
yz	0.000

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

	x	y	z
x	10.338	0.441	0.000
y	0.441	8.734	0.000
z	0.000	0.000	5.084

<r²> (average value of r²) Å²

<r²>	209.973
(<r²>)^1/2	14.490

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-616.739376
Energy at 298.15K	-616.746397
HF Energy	-616.739376
Nuclear repulsion energy	200.578232

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3058	16.60
2	A	3153	3043	1.69
3	A	3147	3037	24.62
4	A	3131	3021	1.30
5	A	3098	2990	12.58
6	A	3088	2980	16.04
7	A	3033	2927	24.62
8	A	1751	1690	14.90
9	A	1459	1408	15.86
10	A	1451	1400	2.80
11	A	1446	1396	8.43
12	A	1390	1341	1.44
13	A	1319	1273	2.57
14	A	1314	1268	1.61
15	A	1250	1206	39.25
16	A	1192	1150	2.97
17	A	1111	1073	1.48
18	A	1108	1070	0.62
19	A	1051	1014	0.44
20	A	995	960	30.01
21	A	941	908	13.81
22	A	886	855	3.03
23	A	799	771	12.02
24	A	687	663	62.66
25	A	490	473	1.58
26	A	353	341	4.88
27	A	275	265	2.16
28	A	214	207	1.25
29	A	158	153	2.57
30	A	88	85	0.29

Unscaled Zero Point Vibrational Energy (zpe) 21773.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 21011.1 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 B3PW91/cc-pVDZ

A	B	C
0.48713	0.04876	0.04702

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.830	0.104
C2	0.519	0.185	0.454
C3	1.603	0.228	-0.330
C4	2.927	-0.384	-0.007
Cl5	-2.103	-0.401	-0.100
H6	-1.133	1.501	0.896
H7	-0.717	1.383	-0.843
H8	0.557	-0.343	1.414
H9	1.531	0.753	-1.292
H10	2.917	-0.893	0.968
H11	3.218	-1.119	-0.777
H12	3.724	0.380	0.011

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4865	2.4898	3.8960	1.8235	1.0992	1.0980	2.2048	2.6949	4.1630	4.5279	4.5204
C2	1.4865		1.3384	2.5166	2.7438	2.1587	2.1555	1.0962	2.0961	2.6782	3.2398	3.2406
C3	2.4898	1.3384		1.4938	3.7666	3.2579	2.6423	2.1125	1.0983	2.1601	2.1494	2.1530
C4	3.8960	2.5166	1.4938		5.0315	4.5669	4.1354	2.7639	2.2122	1.0999	1.1035	1.1035
Cl5	1.8235	2.7438	3.7666	5.0315		2.3564	2.3782	3.0614	3.9946	5.1560	5.4118	5.8801
H6	1.0992	2.1587	3.2579	4.5669	2.3564		1.7919	2.5547	3.5277	4.7053	5.3475	5.0627
H7	1.0980	2.1555	2.6423	4.1354	2.3782	1.7919		3.1138	2.3772	4.6545	4.6635	4.6320
H8	2.2048	1.0962	2.1125	2.7639	3.0614	2.5547	3.1138		3.0775	2.4638	3.5330	3.5383
H9	2.6949	2.0961	1.0983	2.2122	3.9946	3.5277	2.3772	3.0775		3.1205	2.5719	2.5781
H10	4.1630	2.6782	2.1601	1.0999	5.1560	4.7053	4.6545	2.4638	3.1205		1.7851	1.7852
H11	4.5279	3.2398	2.1494	1.1035	5.4118	5.3475	4.6635	3.5330	2.5719	1.7851		1.7671
H12	4.5204	3.2406	2.1530	1.1035	5.8801	5.0627	4.6320	3.5383	2.5781	1.7852	1.7671

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	123.532	C1	C2	H8	116.416
C2	C1	Cl5	111.582	C2	C1	H6	112.342
C2	C1	H7	112.157	C2	C3	C4	125.302
C2	C3	H9	118.347	C3	C2	H8	120.051
C3	C4	H10	111.888	C3	C4	H11	110.803
C3	C4	H12	111.093	C4	C3	H9	116.351
Cl5	C1	H6	104.730	Cl5	C1	H7	106.316
H6	C1	H7	109.285	H10	C4	H11	108.218
H10	C4	H12	108.234	H11	C4	H12	106.392

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.069
2	C	-0.026
3	C	-0.094
4	C	-0.038
5	Cl	-0.154
6	H	0.099
7	H	0.083
8	H	0.018
9	H	0.013
10	H	0.045
11	H	0.063
12	H	0.060

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

	x	y	z	Total
	2.228	1.165	0.125	2.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.043	-1.964	-1.032
y	-1.964	-37.521	-0.764
z	-1.032	-0.764	-36.879

Traceless
	x	y	z
x	-1.843	-1.964	-1.032
y	-1.964	0.440	-0.764
z	-1.032	-0.764	1.403

Polar
3z²-r²	2.806
x²-y²	-1.522
xy	-1.964
xz	-1.032
yz	-0.764

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

	x	y	z
x	12.015	0.159	-0.801
y	0.159	6.390	-0.375
z	-0.801	-0.375	6.633

<r²> (average value of r²) Å²

<r²>	232.204
(<r²>)^1/2	15.238

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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