CCCBDB calculation results Page

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

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/STO-3G

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-609.897561
Energy at 298.15K	-609.904317
HF Energy	-609.897561
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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3528	0.48
2	A	3506	3506	5.10
3	A	3498	3498	2.55
4	A	3496	3496	0.03
5	A	3479	3479	14.40
6	A	3378	3378	0.61
7	A	3341	3341	0.12
8	A	1911	1911	10.83
9	A	1683	1683	7.20
10	A	1673	1673	5.39
11	A	1637	1637	1.44
12	A	1584	1584	2.84
13	A	1449	1449	3.67
14	A	1432	1432	1.28
15	A	1385	1385	36.91
16	A	1291	1291	1.05
17	A	1205	1205	2.64
18	A	1170	1170	1.41
19	A	1165	1165	5.27
20	A	1089	1089	18.29
21	A	1030	1030	7.14
22	A	945	945	3.25
23	A	880	880	21.03
24	A	786	786	20.40
25	A	520	520	2.17
26	A	368	368	2.68
27	A	287	287	1.65
28	A	183	183	1.46
29	A	139	139	1.22
30	A	69	69	0.50

Unscaled Zero Point Vibrational Energy (zpe) 24051.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24051.1 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 wB97X-D/STO-3G

A	B	C
0.45174	0.04857	0.04666

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.785	0.840	0.115
C2	0.542	0.172	0.454
C3	1.626	0.245	-0.331
C4	2.974	-0.396	-0.011
Cl5	-2.143	-0.403	-0.105
H6	-1.117	1.520	0.928
H7	-0.715	1.415	-0.829
H8	0.571	-0.384	1.404
H9	1.574	0.803	-1.281
H10	2.941	-0.933	0.949
H11	3.260	-1.109	-0.804
H12	3.765	0.373	0.043

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5245	2.5239	3.9594	1.8537	1.1102	1.1079	2.2358	2.7418	4.2102	4.5835	4.5753
C2	1.5245		1.3403	2.5400	2.8023	2.1892	2.1844	1.1010	2.1149	2.6870	3.2571	3.2552
C3	2.5239	1.3403		1.5261	3.8310	3.2763	2.6642	2.1256	1.1034	2.1806	2.1739	2.1751
C4	3.9594	2.5400	1.5261		5.1175	4.6135	4.1898	2.7886	2.2385	1.1011	1.1044	1.1044
Cl5	1.8537	2.8023	3.8310	5.1175		2.4119	2.4227	3.1049	4.0804	5.2185	5.4929	5.9605
H6	1.1102	2.1892	3.2763	4.6135	2.4119		1.8061	2.5879	3.5546	4.7414	5.3912	5.0925
H7	1.1079	2.1844	2.6642	4.1898	2.4227	1.8061		3.1426	2.4117	4.6948	4.7083	4.6816
H8	2.2358	1.1010	2.1256	2.7886	3.1049	2.5879	3.1426		3.1022	2.4748	3.5539	3.5537
H9	2.7418	2.1149	1.1034	2.2385	4.0804	3.5546	2.4117	3.1022		3.1399	2.5935	2.5964
H10	4.2102	2.6870	2.1806	1.1011	5.2185	4.7414	4.6948	2.4748	3.1399		1.7907	1.7910
H11	4.5835	3.2571	2.1739	1.1044	5.4929	5.3912	4.7083	3.5539	2.5935	1.7907		1.7803
H12	4.5753	3.2552	2.1751	1.1044	5.9605	5.0925	4.6816	3.5537	2.5964	1.7910	1.7803

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	123.399	C1	C2	H8	115.831
C2	C1	Cl5	111.732	C2	C1	H6	111.410
C2	C1	H7	111.175	C2	C3	C4	124.661
C2	C3	H9	119.560	C3	C2	H8	120.769
C3	C4	H10	111.171	C3	C4	H11	110.440
C3	C4	H12	110.538	C4	C3	H9	115.778
Cl5	C1	H6	106.200	Cl5	C1	H7	107.073
H6	C1	H7	109.024	H10	C4	H11	108.568
H10	C4	H12	108.602	H11	C4	H12	107.412

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.102
2	C	-0.079
3	C	-0.060
4	C	-0.227
5	Cl	-0.171
6	H	0.110
7	H	0.108
8	H	0.084
9	H	0.079
10	H	0.085
11	H	0.088
12	H	0.086

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

	x	y	z	Total
	2.263	1.441	0.029	2.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.005	-2.499	-0.640
y	-2.499	-35.137	-0.410
z	-0.640	-0.410	-34.317

Traceless
	x	y	z
x	-3.278	-2.499	-0.640
y	-2.499	1.025	-0.410
z	-0.640	-0.410	2.254

Polar
3z²-r²	4.507
x²-y²	-2.868
xy	-2.499
xz	-0.640
yz	-0.410

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

	x	y	z
x	6.488	0.232	-0.734
y	0.232	2.904	-0.115
z	-0.734	-0.115	3.335

<r²> (average value of r²) Å²

<r²>	232.907
(<r²>)^1/2	15.261

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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