CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-616.699338
Energy at 298.15K	-616.706369
HF Energy	-616.699338
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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3225	12.94
2	A	3204	3204	7.65
3	A	3180	3180	28.46
4	A	3156	3156	6.50
5	A	3143	3143	15.01
6	A	3127	3127	19.37
7	A	3057	3057	26.16
8	A	1781	1781	19.80
9	A	1542	1542	17.69
10	A	1537	1537	6.45
11	A	1529	1529	13.09
12	A	1476	1476	6.90
13	A	1390	1390	3.17
14	A	1377	1377	0.40
15	A	1321	1321	42.62
16	A	1236	1236	4.80
17	A	1151	1151	1.00
18	A	1131	1131	5.94
19	A	1117	1117	0.57
20	A	1027	1027	47.47
21	A	989	989	12.84
22	A	916	916	3.67
23	A	842	842	8.93
24	A	656	656	81.61
25	A	515	515	2.60
26	A	353	353	6.11
27	A	289	289	2.29
28	A	195	195	2.15
29	A	147	147	2.11
30	A	75	75	0.40

Unscaled Zero Point Vibrational Energy (zpe) 22340.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22340.3 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/6-31G

A	B	C
0.45490	0.04856	0.04661

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.758	0.840	0.111
C2	0.537	0.178	0.449
C3	1.624	0.238	-0.329
C4	2.948	-0.397	-0.009
Cl5	-2.139	-0.399	-0.102
H6	-1.086	1.513	0.904
H7	-0.688	1.396	-0.825
H8	0.560	-0.370	1.390
H9	1.574	0.780	-1.275
H10	2.916	-0.925	0.949
H11	3.232	-1.115	-0.787
H12	3.742	0.357	0.041

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4937	2.4964	3.9083	1.8672	1.0910	1.0905	2.1990	2.7133	4.1608	4.5330	4.5263
C2	1.4937		1.3382	2.5196	2.7923	2.1510	2.1469	1.0888	2.0998	2.6686	3.2340	3.2354
C3	2.4964	1.3382		1.5021	3.8233	3.2396	2.6335	2.1115	1.0911	2.1571	2.1503	2.1530
C4	3.9083	2.5196	1.5021		5.0870	4.5555	4.1351	2.7675	2.2079	1.0940	1.0964	1.0964
Cl5	1.8672	2.7923	3.8233	5.0870		2.4031	2.4186	3.0831	4.0681	5.1890	5.4613	5.9307
H6	1.0910	2.1510	3.2396	4.5555	2.4031		1.7779	2.5475	3.5162	4.6862	5.3304	5.0391
H7	1.0905	2.1469	2.6335	4.1351	2.4186	1.7779		3.0951	2.3875	4.6390	4.6557	4.6320
H8	2.1990	1.0888	2.1115	2.7675	3.0831	2.5475	3.0951		3.0744	2.4603	3.5263	3.5320
H9	2.7133	2.0998	1.0911	2.2079	4.0681	3.5162	2.3875	3.0744		3.1067	2.5647	2.5713
H10	4.1608	2.6686	2.1571	1.0940	5.1890	4.6862	4.6390	2.4603	3.1067		1.7746	1.7750
H11	4.5330	3.2340	2.1503	1.0964	5.4613	5.3304	4.6557	3.5263	2.5647	1.7746		1.7643
H12	4.5263	3.2354	2.1530	1.0964	5.9307	5.0391	4.6320	3.5320	2.5713	1.7750	1.7643

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	123.561	C1	C2	H8	115.868
C2	C1	Cl5	111.888	C2	C1	H6	111.706
C2	C1	H7	111.398	C2	C3	C4	124.914
C2	C3	H9	119.264	C3	C2	H8	120.570
C3	C4	H10	111.409	C3	C4	H11	110.723
C3	C4	H12	110.938	C4	C3	H9	115.822
Cl5	C1	H6	105.639	Cl5	C1	H7	106.752
H6	C1	H7	109.171	H10	C4	H11	108.222
H10	C4	H12	108.254	H11	C4	H12	107.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.518
2	C	-0.084
3	C	-0.102
4	C	-0.524
5	Cl	-0.077
6	H	0.225
7	H	0.218
8	H	0.173
9	H	0.160
10	H	0.173
11	H	0.181
12	H	0.176

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

	x	y	z	Total
	2.809	1.583	0.028	3.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.328	-2.969	-0.943
y	-2.969	-37.801	-0.668
z	-0.943	-0.668	-36.576

Traceless
	x	y	z
x	-3.139	-2.969	-0.943
y	-2.969	0.651	-0.668
z	-0.943	-0.668	2.488

Polar
3z²-r²	4.977
x²-y²	-2.527
xy	-2.969
xz	-0.943
yz	-0.668

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

	x	y	z
x	11.329	0.393	-0.938
y	0.393	5.771	-0.202
z	-0.938	-0.202	6.194

<r²> (average value of r²) Å²

<r²>	234.213
(<r²>)^1/2	15.304

	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/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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