CCCBDB calculation results Page

using model chemistry: wB97X-D/SDD

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/SDD

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

Geometric Data calculated at wB97X-D/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-616.710949
Energy at 298.15K	-616.717966
HF Energy	-616.710949
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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3242	20.16
2	A	3218	3218	10.90
3	A	3193	3193	44.09
4	A	3173	3173	5.91
5	A	3155	3155	26.18
6	A	3148	3148	27.80
7	A	3065	3065	33.06
8	A	1765	1765	18.50
9	A	1531	1531	23.76
10	A	1523	1523	6.50
11	A	1521	1521	16.90
12	A	1461	1461	11.61
13	A	1370	1370	7.43
14	A	1357	1357	0.24
15	A	1316	1316	26.85
16	A	1224	1224	5.16
17	A	1142	1142	1.41
18	A	1129	1129	5.32
19	A	1104	1104	0.22
20	A	1033	1033	63.55
21	A	982	982	13.77
22	A	914	914	3.85
23	A	841	841	6.85
24	A	662	662	69.04
25	A	505	505	2.61
26	A	351	351	5.60
27	A	284	284	2.51
28	A	196	196	2.46
29	A	148	148	2.13
30	A	83	83	0.42

Unscaled Zero Point Vibrational Energy (zpe) 22317.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22317.7 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/SDD

A	B	C
0.45364	0.04827	0.04632

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	0.845	0.112
C2	0.533	0.178	0.450
C3	1.631	0.243	-0.329
C4	2.958	-0.400	-0.008
Cl5	-2.140	-0.402	-0.103
H6	-1.095	1.511	0.911
H7	-0.698	1.406	-0.821
H8	0.552	-0.377	1.386
H9	1.584	0.791	-1.271
H10	2.924	-0.935	0.945
H11	3.241	-1.111	-0.793
H12	3.752	0.354	0.048

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5001	2.5120	3.9301	1.8673	1.0907	1.0903	2.2045	2.7281	4.1826	4.5517	4.5471
C2	1.5001		1.3476	2.5350	2.7907	2.1541	2.1531	1.0888	2.1072	2.6840	3.2470	3.2494
C3	2.5120	1.3476		1.5088	3.8329	3.2522	2.6493	2.1186	1.0912	2.1639	2.1546	2.1574
C4	3.9301	2.5350	1.5088		5.0995	4.5744	4.1577	2.7810	2.2139	1.0941	1.0964	1.0964
Cl5	1.8673	2.7907	3.8329	5.0995		2.4046	2.4221	3.0770	4.0813	5.1994	5.4720	5.9431
H6	1.0907	2.1541	3.2522	4.5744	2.4046		1.7795	2.5506	3.5288	4.7056	5.3466	5.0579
H7	1.0903	2.1531	2.6493	4.1577	2.4221	1.7795		3.1003	2.4053	4.6603	4.6749	4.6546
H8	2.2045	1.0888	2.1186	2.7810	3.0770	2.5506	3.1003		3.0802	2.4765	3.5382	3.5450
H9	2.7281	2.1072	1.0912	2.2139	4.0813	3.5288	2.4053	3.0802		3.1126	2.5684	2.5756
H10	4.1826	2.6840	2.1639	1.0941	5.1994	4.7056	4.6603	2.4765	3.1126		1.7754	1.7757
H11	4.5517	3.2470	2.1546	1.0964	5.4720	5.3466	4.6749	3.5382	2.5684	1.7754		1.7650
H12	4.5471	3.2494	2.1574	1.0964	5.9431	5.0579	4.6546	3.5450	2.5756	1.7757	1.7650

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	123.709	C1	C2	H8	115.847
C2	C1	Cl5	111.476	C2	C1	H6	111.522
C2	C1	H7	111.463	C2	C3	C4	125.015
C2	C3	H9	119.169	C3	C2	H8	120.444
C3	C4	H10	111.477	C3	C4	H11	110.596
C3	C4	H12	110.817	C4	C3	H9	115.815
Cl5	C1	H6	105.754	Cl5	C1	H7	107.012
H6	C1	H7	109.357	H10	C4	H11	108.287
H10	C4	H12	108.318	H11	C4	H12	107.200

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.599
2	C	-0.097
3	C	-0.120
4	C	-0.679
5	Cl	-0.109
6	H	0.261
7	H	0.249
8	H	0.237
9	H	0.210
10	H	0.212
11	H	0.219
12	H	0.215

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

	x	y	z	Total
	2.708	1.496	0.035	3.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.967	-2.899	-1.085
y	-2.899	-37.677	-0.888
z	-1.085	-0.888	-36.273

Traceless
	x	y	z
x	-2.992	-2.899	-1.085
y	-2.899	0.443	-0.888
z	-1.085	-0.888	2.549

Polar
3z²-r²	5.098
x²-y²	-2.290
xy	-2.899
xz	-1.085
yz	-0.888

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

	x	y	z
x	11.005	0.476	-0.973
y	0.476	5.902	-0.114
z	-0.973	-0.114	5.979

<r²> (average value of r²) Å²

<r²>	235.276
(<r²>)^1/2	15.339

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: wB97X-D/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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