CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G(2df,p)

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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-616.768233
Energy at 298.15K	-616.775332
HF Energy	-616.768233
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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3186	14.56
2	A	3169	3169	1.83
3	A	3164	3164	25.66
4	A	3144	3144	4.61
5	A	3115	3115	15.34
6	A	3105	3105	15.23
7	A	3049	3049	24.25
8	A	1776	1776	11.37
9	A	1498	1498	12.41
10	A	1488	1488	6.72
11	A	1481	1481	3.21
12	A	1423	1423	2.46
13	A	1352	1352	5.25
14	A	1343	1343	1.14
15	A	1287	1287	41.17
16	A	1208	1208	2.31
17	A	1127	1127	0.65
18	A	1104	1104	1.58
19	A	1081	1081	0.54
20	A	1016	1016	27.53
21	A	956	956	10.40
22	A	900	900	1.96
23	A	811	811	16.89
24	A	719	719	50.70
25	A	498	498	1.45
26	A	362	362	3.17
27	A	276	276	2.07
28	A	219	219	0.87
29	A	166	166	2.54
30	A	90	90	0.32

Unscaled Zero Point Vibrational Energy (zpe) 22056.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22056.6 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/6-31G(2df,p)

A	B	C
0.49702	0.04899	0.04724

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.820	0.125
C2	0.518	0.154	0.447
C3	1.600	0.248	-0.318
C4	2.924	-0.381	-0.015
Cl5	-2.098	-0.393	-0.109
H6	-1.118	1.466	0.934
H7	-0.717	1.397	-0.799
H8	0.544	-0.420	1.370
H9	1.541	0.820	-1.244
H10	2.899	-0.933	0.928
H11	3.215	-1.074	-0.812
H12	3.711	0.378	0.049

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4898	2.4824	3.8917	1.8102	1.0910	1.0903	2.1979	2.6899	4.1495	4.5153	4.5079
C2	1.4898		1.3279	2.5076	2.7302	2.1534	2.1494	1.0879	2.0849	2.6614	3.2198	3.2249
C3	2.4824	1.3279		1.4971	3.7589	3.2308	2.6298	2.1001	1.0897	2.1531	2.1451	2.1467
C4	3.8917	2.5076	1.4971		5.0233	4.5446	4.1266	2.7539	2.2056	1.0929	1.0954	1.0954
Cl5	1.8102	2.7302	3.7589	5.0233		2.3464	2.3639	3.0287	4.0003	5.1327	5.4031	5.8621
H6	1.0910	2.1534	3.2308	4.5446	2.3464		1.7798	2.5523	3.4971	4.6792	5.3180	5.0281
H7	1.0903	2.1494	2.6298	4.1266	2.3639	1.7798		3.0978	2.3721	4.6350	4.6438	4.6212
H8	2.1979	1.0879	2.1001	2.7539	3.0287	2.5523	3.0978		3.0600	2.4503	3.5106	3.5224
H9	2.6899	2.0849	1.0897	2.2056	4.0003	3.4971	2.3721	3.0600		3.1038	2.5646	2.5641
H10	4.1495	2.6614	2.1531	1.0929	5.1327	4.6792	4.6350	2.4503	3.1038		1.7744	1.7744
H11	4.5153	3.2198	2.1451	1.0954	5.4031	5.3180	4.6438	3.5106	2.5646	1.7744		1.7599
H12	4.5079	3.2249	2.1467	1.0954	5.8621	5.0281	4.6212	3.5224	2.5641	1.7744	1.7599

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	123.429	C1	C2	H8	116.131
C2	C1	Cl5	111.277	C2	C1	H6	112.181
C2	C1	H7	111.901	C2	C3	C4	125.052
C2	C3	H9	118.840	C3	C2	H8	120.435
C3	C4	H10	111.506	C3	C4	H11	110.718
C3	C4	H12	110.843	C4	C3	H9	116.108
Cl5	C1	H6	105.240	Cl5	C1	H7	106.524
H6	C1	H7	109.357	H10	C4	H11	108.357
H10	C4	H12	108.359	H11	C4	H12	106.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	C	-0.063
3	C	-0.058
4	C	-0.471
5	Cl	-0.182
6	H	0.175
7	H	0.169
8	H	0.128
9	H	0.118
10	H	0.145
11	H	0.154
12	H	0.150

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

	x	y	z	Total
	2.212	1.217	0.177	2.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.270	-1.837	-1.042
y	-1.837	-37.098	-0.793
z	-1.042	-0.793	-36.710

Traceless
	x	y	z
x	-2.366	-1.837	-1.042
y	-1.837	0.892	-0.793
z	-1.042	-0.793	1.474

Polar
3z²-r²	2.948
x²-y²	-2.172
xy	-1.837
xz	-1.042
yz	-0.793

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

	x	y	z
x	11.867	0.192	-0.780
y	0.192	6.656	-0.351
z	-0.780	-0.351	6.863

<r²> (average value of r²) Å²

<r²>	230.927
(<r²>)^1/2	15.196

	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(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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