CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.748526
Energy at 298.15K
HF Energy	-616.748526
Nuclear repulsion energy	198.131716

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	0.871	0.059
C2	0.533	0.250	0.456
C3	1.612	0.195	-0.354
C4	2.948	-0.400	0.015
Cl5	-2.124	-0.424	-0.078
H6	-1.156	1.574	0.812
H7	-0.722	1.351	-0.931
H8	0.583	-0.173	1.470
H9	1.530	0.615	-1.370
H10	2.946	-0.800	1.045
H11	3.216	-1.222	-0.679
H12	3.756	0.354	-0.065

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4930	2.5065	3.9254	1.8818	1.1016	1.1009	2.2143	2.7162	4.1880	4.5585	4.5529
C2	1.4930		1.3507	2.5398	2.7928	2.1754	2.1702	1.1006	2.1124	2.6968	3.2643	3.2669
C3	2.5065	1.3507		1.5079	3.7977	3.3054	2.6681	2.1268	1.1027	2.1734	2.1647	2.1688
C4	3.9254	2.5398	1.5079		5.0732	4.6236	4.1748	2.7861	2.2268	1.1048	1.1085	1.1084
Cl5	1.8818	2.7928	3.7977	5.0732		2.3917	2.4169	3.1292	4.0125	5.2066	5.4330	5.9317
H6	1.1016	2.1754	3.3054	4.6236	2.3917		1.8099	2.5524	3.5913	4.7454	5.3998	5.1371
H7	1.1009	2.1702	2.6681	4.1748	2.4169	1.8099		3.1297	2.4096	4.6886	4.7108	4.6688
H8	2.2143	1.1006	2.1268	2.7861	3.1292	2.5524	3.1297		3.0963	2.4811	3.5568	3.5644
H9	2.7162	2.1124	1.1027	2.2268	4.0125	3.5913	2.4096	3.0963		3.1365	2.5874	2.5937
H10	4.1880	2.6968	2.1734	1.1048	5.2066	4.7454	4.6886	2.4811	3.1365		1.7949	1.7947
H11	4.5585	3.2643	2.1647	1.1085	5.4330	5.3998	4.7108	3.5568	2.5874	1.7949		1.7758
H12	4.5529	3.2669	2.1688	1.1084	5.9317	5.1371	4.6688	3.5644	2.5937	1.7947	1.7758

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	123.552	C1	C2	H8	116.433
C2	C1	Cl5	111.172	C2	C1	H6	113.084
C2	C1	H7	112.703	C2	C3	C4	125.279
C2	C3	H9	118.503	C3	C2	H8	120.014
C3	C4	H10	111.655	C3	C4	H11	110.734
C3	C4	H12	111.065	C4	C3	H9	116.218
Cl5	C1	H6	103.464	Cl5	C1	H7	105.226
H6	C1	H7	110.523	H10	C4	H11	108.379
H10	C4	H12	108.364	H11	C4	H12	106.455

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.443
2	C	1.388
3	C	1.010
4	C	0.610
5	Cl	-0.135
6	H	-0.303
7	H	-0.411
8	H	-0.851
9	H	-0.917
10	H	-0.410
11	H	-0.212
12	H	-0.212

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

	x	y	z	Total
	2.469	1.218	0.056	2.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.998	-2.239	-0.895
y	-2.239	-38.965	-0.588
z	-0.895	-0.588	-38.051

Traceless
	x	y	z
x	-2.490	-2.239	-0.895
y	-2.239	0.560	-0.588
z	-0.895	-0.588	1.930

Polar
3z²-r²	3.861
x²-y²	-2.033
xy	-2.239
xz	-0.895
yz	-0.588

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	237.301
(<r²>)^1/2	15.405

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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