CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-31G

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 wB97X-D/CEP-31G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-41.687420
Energy at 298.15K	-41.694415
HF Energy	-41.687420
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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3232	23.76
2	A	3202	3202	10.89
3	A	3183	3183	60.55
4	A	3165	3165	2.88
5	A	3151	3151	35.78
6	A	3142	3142	40.31
7	A	3064	3064	36.73
8	A	1759	1759	24.16
9	A	1519	1519	21.47
10	A	1514	1514	7.36
11	A	1506	1506	16.67
12	A	1454	1454	8.02
13	A	1367	1367	7.86
14	A	1359	1359	2.67
15	A	1309	1309	42.30
16	A	1219	1219	7.06
17	A	1139	1139	2.66
18	A	1130	1130	5.44
19	A	1105	1105	0.86
20	A	1042	1042	71.29
21	A	977	977	14.19
22	A	915	915	3.86
23	A	847	847	9.37
24	A	652	652	95.42
25	A	501	501	3.10
26	A	344	344	6.91
27	A	284	284	2.60
28	A	198	198	2.58
29	A	143	143	2.52
30	A	79	79	0.39

Unscaled Zero Point Vibrational Energy (zpe) 22250.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22250.3 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/CEP-31G

A	B	C
0.44520	0.04758	0.04570

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.765	0.890	0.042
C2	0.541	0.274	0.467
C3	1.616	0.187	-0.371
C4	2.957	-0.409	0.021
Cl5	-2.133	-0.433	-0.071
H6	-1.160	1.607	0.770
H7	-0.717	1.336	-0.957
H8	0.600	-0.115	1.488
H9	1.523	0.565	-1.395
H10	2.946	-0.776	1.058
H11	3.216	-1.251	-0.643
H12	3.762	0.340	-0.074

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5061	2.5167	3.9429	1.9063	1.0951	1.0947	2.2281	2.7216	4.1930	4.5719	4.5616
C2	1.5061		1.3653	2.5500	2.8178	2.1823	2.1772	1.0933	2.1256	2.6894	3.2725	3.2662
C3	2.5167	1.3653		1.5195	3.8113	3.3197	2.6657	2.1391	1.0962	2.1767	2.1683	2.1718
C4	3.9429	2.5500	1.5195		5.0912	4.6448	4.1837	2.7916	2.2391	1.1000	1.1031	1.1032
Cl5	1.9063	2.8178	3.8113	5.0912		2.4114	2.4329	3.1622	4.0146	5.2140	5.4411	5.9450
H6	1.0951	2.1823	3.3197	4.6448	2.4114		1.8032	2.5643	3.6014	4.7557	5.4136	5.1513
H7	1.0947	2.1772	2.6657	4.1837	2.4329	1.8032		3.1329	2.4092	4.6838	4.7180	4.6722
H8	2.2281	1.0933	2.1391	2.7916	3.1622	2.5643	3.1329		3.1025	2.4747	3.5595	3.5554
H9	2.7216	2.1256	1.0962	2.2391	4.0146	3.6014	2.4092	3.1025		3.1374	2.5946	2.6091
H10	4.1930	2.6894	2.1767	1.1000	5.2140	4.7557	4.6838	2.4747	3.1374		1.7862	1.7871
H11	4.5719	3.2725	2.1683	1.1031	5.4411	5.4136	4.7180	3.5595	2.5946	1.7862		1.7757
H12	4.5616	3.2662	2.1718	1.1032	5.9450	5.1513	4.6722	3.5554	2.6091	1.7871	1.7757

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	122.366	C1	C2	H8	117.111
C2	C1	Cl5	110.787	C2	C1	H6	113.114
C2	C1	H7	112.720	C2	C3	C4	124.153
C2	C3	H9	119.024	C3	C2	H8	120.522
C3	C4	H10	111.396	C3	C4	H11	110.536
C3	C4	H12	110.808	C4	C3	H9	116.823
Cl5	C1	H6	103.599	Cl5	C1	H7	105.085
H6	C1	H7	110.854	H10	C4	H11	108.346
H10	C4	H12	108.422	H11	C4	H12	107.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.563
2	C	-0.068
3	C	-0.221
4	C	-0.490
5	Cl	-0.117
6	H	0.207
7	H	0.219
8	H	0.300
9	H	0.273
10	H	0.170
11	H	0.147
12	H	0.143

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

	x	y	z	Total
	2.944	1.617	-0.004	3.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.918	-3.059	-1.128
y	-3.059	-37.142	-0.787
z	-1.128	-0.787	-35.682

Traceless
	x	y	z
x	-3.506	-3.059	-1.128
y	-3.059	0.658	-0.787
z	-1.128	-0.787	2.848

Polar
3z²-r²	5.696
x²-y²	-2.776
xy	-3.059
xz	-1.128
yz	-0.787

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

	x	y	z
x	11.798	0.755	-1.031
y	0.755	6.121	-0.048
z	-1.031	-0.048	5.873

<r²> (average value of r²) Å²

<r²>	163.255
(<r²>)^1/2	12.777

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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