CCCBDB calculation results Page

using model chemistry: wB97X-D/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-613.700848
Energy at 298.15K	-613.707878
HF Energy	-613.700848
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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3238	4.12
2	A	3212	3212	5.75
3	A	3187	3187	15.08
4	A	3161	3161	4.08
5	A	3160	3160	7.33
6	A	3132	3132	11.17
7	A	3074	3074	13.43
8	A	1768	1768	16.94
9	A	1558	1558	18.89
10	A	1549	1549	13.50
11	A	1541	1541	8.62
12	A	1476	1476	10.46
13	A	1397	1397	2.02
14	A	1384	1384	0.13
15	A	1301	1301	35.59
16	A	1233	1233	4.65
17	A	1144	1144	1.99
18	A	1121	1121	1.22
19	A	1098	1098	8.09
20	A	1026	1026	51.31
21	A	978	978	13.80
22	A	902	902	2.59
23	A	836	836	8.48
24	A	650	650	80.41
25	A	517	517	2.69
26	A	355	355	5.77
27	A	290	290	2.77
28	A	194	194	2.39
29	A	146	146	2.13
30	A	75	75	0.49

Unscaled Zero Point Vibrational Energy (zpe) 22350.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22350.6 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/3-21G

A	B	C
0.44148	0.04914	0.04699

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	0.855	0.110
C2	0.535	0.181	0.446
C3	1.615	0.243	-0.329
C4	2.934	-0.405	-0.007
Cl5	-2.127	-0.405	-0.101
H6	-1.085	1.518	0.911
H7	-0.688	1.411	-0.825
H8	0.551	-0.372	1.381
H9	1.570	0.791	-1.270
H10	2.891	-0.938	0.947
H11	3.211	-1.118	-0.793
H12	3.730	0.348	0.050

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4933	2.4867	3.9003	1.8745	1.0905	1.0901	2.1973	2.7046	4.1487	4.5209	4.5140
C2	1.4933		1.3306	2.5113	2.7795	2.1506	2.1497	1.0873	2.0943	2.6567	3.2226	3.2239
C3	2.4867	1.3306		1.5047	3.8039	3.2326	2.6290	2.1060	1.0896	2.1570	2.1485	2.1513
C4	3.9003	2.5113	1.5047		5.0617	4.5489	4.1333	2.7584	2.2100	1.0941	1.0966	1.0966
Cl5	1.8745	2.7795	3.8039	5.0617		2.4098	2.4273	3.0609	4.0574	5.1537	5.4292	5.9066
H6	1.0905	2.1506	3.2326	4.5489	2.4098		1.7842	2.5434	3.5117	4.6736	5.3202	5.0292
H7	1.0901	2.1497	2.6290	4.1333	2.4273	1.7842		3.0956	2.3833	4.6334	4.6473	4.6273
H8	2.1973	1.0873	2.1060	2.7584	3.0609	2.5434	3.0956		3.0691	2.4466	3.5154	3.5209
H9	2.7046	2.0943	1.0896	2.2100	4.0574	3.5117	2.3833	3.0691		3.1062	2.5623	2.5693
H10	4.1487	2.6567	2.1570	1.0941	5.1537	4.6736	4.6334	2.4466	3.1062		1.7778	1.7782
H11	4.5209	3.2226	2.1485	1.0966	5.4292	5.3202	4.6473	3.5154	2.5623	1.7778		1.7687
H12	4.5140	3.2239	2.1513	1.0966	5.9066	5.0292	4.6273	3.5209	2.5693	1.7782	1.7687

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	123.328	C1	C2	H8	115.850
C2	C1	Cl5	110.733	C2	C1	H6	111.736
C2	C1	H7	111.682	C2	C3	C4	124.572
C2	C3	H9	119.518	C3	C2	H8	120.821
C3	C4	H10	111.217	C3	C4	H11	110.388
C3	C4	H12	110.605	C4	C3	H9	115.910
Cl5	C1	H6	105.670	Cl5	C1	H7	106.923
H6	C1	H7	109.818	H10	C4	H11	108.493
H10	C4	H12	108.530	H11	C4	H12	107.497

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.607
2	C	-0.176
3	C	-0.174
4	C	-0.662
5	Cl	-0.074
6	H	0.282
7	H	0.274
8	H	0.230
9	H	0.218
10	H	0.225
11	H	0.235
12	H	0.229

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

	x	y	z	Total
	2.804	1.612	0.043	3.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.442	-3.143	-1.011
y	-3.143	-38.069	-0.830
z	-1.011	-0.830	-36.596

Traceless
	x	y	z
x	-3.109	-3.143	-1.011
y	-3.143	0.450	-0.830
z	-1.011	-0.830	2.659

Polar
3z²-r²	5.318
x²-y²	-2.373
xy	-3.143
xz	-1.011
yz	-0.830

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

	x	y	z
x	10.927	0.437	-0.898
y	0.437	5.483	-0.220
z	-0.898	-0.220	5.785

<r²> (average value of r²) Å²

<r²>	232.671
(<r²>)^1/2	15.254

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

using model chemistry: wB97X-D/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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