CCCBDB calculation results Page

using model chemistry: wB97X-D/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.791725
Energy at 298.15K	-616.798840
HF Energy	-616.791725
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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3053	13.30
2	A	3174	3039	1.07
3	A	3163	3028	24.78
4	A	3142	3008	6.10
5	A	3111	2979	13.79
6	A	3107	2974	14.15
7	A	3044	2914	26.09
8	A	1768	1693	13.83
9	A	1474	1411	16.40
10	A	1462	1400	6.89
11	A	1460	1398	4.95
12	A	1405	1345	2.92
13	A	1344	1287	3.30
14	A	1335	1278	0.96
15	A	1270	1216	39.40
16	A	1201	1150	2.48
17	A	1122	1074	0.72
18	A	1111	1064	1.80
19	A	1069	1023	1.47
20	A	999	956	41.92
21	A	951	910	11.23
22	A	897	859	2.16
23	A	809	774	14.74
24	A	707	677	56.68
25	A	500	479	1.36
26	A	362	346	3.46
27	A	279	267	2.35
28	A	218	209	0.94
29	A	168	161	2.70
30	A	92	88	0.42

Unscaled Zero Point Vibrational Energy (zpe) 21967.7 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 21029.7 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/aug-cc-pVDZ

A	B	C
0.48875	0.04885	0.04708

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.830	0.116
C2	0.519	0.168	0.451
C3	1.603	0.242	-0.324
C4	2.926	-0.386	-0.012
Cl5	-2.102	-0.398	-0.106
H6	-1.124	1.484	0.922
H7	-0.714	1.393	-0.820
H8	0.551	-0.390	1.391
H9	1.538	0.796	-1.266
H10	2.901	-0.919	0.947
H11	3.212	-1.098	-0.799
H12	3.718	0.376	0.035

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4895	2.4869	3.8957	1.8229	1.0952	1.0946	2.2054	2.6928	4.1524	4.5206	4.5143
C2	1.4895		1.3346	2.5131	2.7380	2.1569	2.1535	1.0934	2.0931	2.6646	3.2277	3.2328
C3	2.4869	1.3346		1.4974	3.7659	3.2449	2.6346	2.1088	1.0952	2.1556	2.1472	2.1494
C4	3.8957	2.5131	1.4974		5.0289	4.5571	4.1316	2.7586	2.2134	1.0974	1.0998	1.0997
Cl5	1.8229	2.7380	3.7659	5.0289		2.3568	2.3756	3.0455	4.0022	5.1385	5.4045	5.8727
H6	1.0952	2.1569	3.2449	4.5571	2.3568		1.7921	2.5562	3.5133	4.6870	5.3317	5.0452
H7	1.0946	2.1535	2.6346	4.1316	2.3756	1.7921		3.1093	2.3718	4.6406	4.6500	4.6269
H8	2.2054	1.0934	2.1088	2.7586	3.0455	2.5562	3.1093		3.0726	2.4493	3.5185	3.5295
H9	2.6928	2.0931	1.0952	2.2134	4.0022	3.5133	2.3718	3.0726		3.1142	2.5712	2.5735
H10	4.1524	2.6646	2.1556	1.0974	5.1385	4.6870	4.6406	2.4493	3.1142		1.7826	1.7826
H11	4.5206	3.2277	2.1472	1.0998	5.4045	5.3317	4.6500	3.5185	2.5712	1.7826		1.7678
H12	4.5143	3.2328	2.1494	1.0997	5.8727	5.0452	4.6269	3.5295	2.5735	1.7826	1.7678

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	123.331	C1	C2	H8	116.418
C2	C1	Cl5	111.100	C2	C1	H6	112.223
C2	C1	H7	111.982	C2	C3	C4	124.996
C2	C3	H9	118.623	C3	C2	H8	120.246
C3	C4	H10	111.424	C3	C4	H11	110.602
C3	C4	H12	110.777	C4	C3	H9	116.381
Cl5	C1	H6	104.974	Cl5	C1	H7	106.332
H6	C1	H7	109.843	H10	C4	H11	108.458
H10	C4	H12	108.460	H11	C4	H12	106.974

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.010
2	C	1.081
3	C	0.664
4	C	0.191
5	Cl	-0.095
6	H	-0.075
7	H	-0.207
8	H	-0.624
9	H	-0.669
10	H	-0.229
11	H	-0.023
12	H	-0.024

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

	x	y	z	Total
	2.287	1.211	0.145	2.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.007	-2.030	-1.090
y	-2.030	-38.028	-0.889
z	-1.090	-0.889	-37.421

Traceless
	x	y	z
x	-2.283	-2.030	-1.090
y	-2.030	0.687	-0.889
z	-1.090	-0.889	1.596

Polar
3z²-r²	3.192
x²-y²	-1.980
xy	-2.030
xz	-1.090
yz	-0.889

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

	x	y	z
x	13.629	0.200	-0.675
y	0.200	8.376	-0.145
z	-0.675	-0.145	8.348

<r²> (average value of r²) Å²

<r²>	232.196
(<r²>)^1/2	15.238

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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