CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-616.451900
Energy at 298.15K	-616.458840
HF Energy	-616.451900
Nuclear repulsion energy	204.255528

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3050	13.23
2	A'	3040	3008	30.01
3	A'	3039	3007	6.86
4	A'	2988	2957	23.20
5	A'	2956	2925	32.14
6	A'	1707	1689	0.72
7	A'	1462	1447	15.35
8	A'	1434	1419	3.15
9	A'	1378	1364	4.39
10	A'	1302	1289	8.97
11	A'	1291	1277	27.19
12	A'	1265	1252	3.59
13	A'	1102	1091	0.34
14	A'	1028	1017	12.49
15	A'	893	884	12.64
16	A'	692	685	23.35
17	A'	571	565	6.16
18	A'	327	324	1.16
19	A'	166	164	0.74
20	A"	3028	2997	8.43
21	A"	3005	2974	21.98
22	A"	1449	1433	9.56
23	A"	1173	1161	4.26
24	A"	1032	1022	0.01
25	A"	953	943	41.65
26	A"	918	908	0.46
27	A"	698	691	0.55
28	A"	233	230	4.78
29	A"	201	199	2.73
30	A"	111	109	1.25

Unscaled Zero Point Vibrational Energy (zpe) 21260.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 21039.4 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 PBEPBEultrafine/6-311G*

A	B	C
0.34761	0.05941	0.05172

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.302	0.000
C2	0.000	1.019	0.000
C3	1.228	0.489	0.000
C4	2.501	1.279	0.000
Cl5	-1.202	-1.507	0.000
H6	-1.909	0.567	0.888
H7	-1.909	0.567	-0.888
H8	-0.116	2.113	0.000
H9	1.327	-0.603	0.000
H10	2.316	2.364	0.000
H11	3.119	1.039	0.883
H12	3.119	1.039	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4975	2.5496	3.9388	1.8119	1.1010	1.1010	2.1720	2.7924	4.1752	4.5800	4.5800
C2	1.4975		1.3377	2.5145	2.7968	2.1538	2.1538	1.1001	2.0958	2.6781	3.2411	3.2411
C3	2.5496	1.3377		1.4984	3.1441	3.2617	3.2617	2.1080	1.0965	2.1680	2.1578	2.1578
C4	3.9388	2.5145	1.4984		4.6337	4.5550	4.5550	2.7463	2.2186	1.1006	1.1036	1.1036
Cl5	1.8119	2.7968	3.1441	4.6337		2.3637	2.3637	3.7789	2.6853	5.2302	5.0919	5.0919
H6	1.1010	2.1538	3.2617	4.5550	2.3637		1.7757	2.5292	3.5541	4.6767	5.0502	5.3515
H7	1.1010	2.1538	3.2617	4.5550	2.3637	1.7757		2.5292	3.5541	4.6767	5.3515	5.0502
H8	2.1720	1.1001	2.1080	2.7463	3.7789	2.5292	2.5292		3.0755	2.4444	3.5202	3.5202
H9	2.7924	2.0958	1.0965	2.2186	2.6853	3.5541	3.5541	3.0755		3.1278	2.5860	2.5860
H10	4.1752	2.6781	2.1680	1.1006	5.2302	4.6767	4.6767	2.4444	3.1278		1.7828	1.7828
H11	4.5800	3.2411	2.1578	1.1036	5.0919	5.0502	5.3515	3.5202	2.5860	1.7828		1.7653
H12	4.5800	3.2411	2.1578	1.1036	5.0919	5.3515	5.0502	3.5202	2.5860	1.7828	1.7653

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.041	C1	C2	H8	112.573
C2	C1	Cl5	115.039	C2	C1	H6	111.047
C2	C1	H7	111.047	C2	C3	C4	124.806
C2	C3	H9	118.524	C3	C2	H8	119.387
C3	C4	H10	112.151	C3	C4	H11	111.146
C3	C4	H12	111.146	C4	C3	H9	116.670
Cl5	C1	H6	105.884	Cl5	C1	H7	105.884
H6	C1	H7	107.491	H10	C4	H11	107.962
H10	C4	H12	107.962	H11	C4	H12	106.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.528
2	C	-0.181
3	C	-0.150
4	C	-0.676
5	Cl	-0.093
6	H	0.270
7	H	0.270
8	H	0.193
9	H	0.218
10	H	0.218
11	H	0.229
12	H	0.229

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

	x	y	z	Total
	0.401	2.034	0.000	2.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.071	-2.679	0.000
y	-2.679	-39.030	0.000
z	0.000	0.000	-40.062

Traceless
	x	y	z
x	3.475	-2.679	0.000
y	-2.679	-0.963	0.000
z	0.000	0.000	-2.512

Polar
3z²-r²	-5.023
x²-y²	2.959
xy	-2.679
xz	0.000
yz	0.000

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

	x	y	z
x	10.827	0.653	0.000
y	0.653	9.297	0.000
z	0.000	0.000	5.337

<r²> (average value of r²) Å²

<r²>	212.326
(<r²>)^1/2	14.571

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-616.454643
Energy at 298.15K	-616.461546
HF Energy	-616.454643
Nuclear repulsion energy	199.951404

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3052	25.00
2	A	3068	3036	6.23
3	A	3057	3025	32.17
4	A	3040	3008	1.27
5	A	3016	2985	20.10
6	A	3006	2975	18.75
7	A	2957	2927	25.79
8	A	1687	1670	19.16
9	A	1459	1444	19.03
10	A	1447	1432	10.55
11	A	1444	1429	5.00
12	A	1376	1362	4.07
13	A	1309	1296	4.08
14	A	1298	1285	1.49
15	A	1249	1236	40.01
16	A	1179	1167	5.10
17	A	1100	1088	0.97
18	A	1085	1074	3.13
19	A	1030	1019	0.37
20	A	962	952	37.40
21	A	929	920	15.72
22	A	866	857	4.11
23	A	772	764	10.94
24	A	641	635	78.05
25	A	484	479	1.71
26	A	339	336	6.54
27	A	273	270	2.14
28	A	207	204	1.47
29	A	153	151	2.74
30	A	87	86	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21302.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 21081.0 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 PBEPBEultrafine/6-311G*

A	B	C
0.47532	0.04866	0.04688

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.847	0.073
C2	0.524	0.226	0.456
C3	1.600	0.203	-0.345
C4	2.929	-0.388	0.007
Cl5	-2.106	-0.413	-0.086
H6	-1.145	1.546	0.833
H7	-0.717	1.355	-0.898
H8	0.572	-0.228	1.454
H9	1.516	0.652	-1.345
H10	2.933	-0.821	1.018
H11	3.210	-1.181	-0.707
H12	3.730	0.370	-0.044

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4853	2.4914	3.9002	1.8429	1.0982	1.0973	2.2049	2.6975	4.1690	4.5346	4.5268
C2	1.4853		1.3422	2.5227	2.7599	2.1607	2.1561	1.0970	2.1003	2.6856	3.2478	3.2483
C3	2.4914	1.3422		1.4963	3.7659	3.2750	2.6462	2.1166	1.0991	2.1636	2.1537	2.1578
C4	3.9002	2.5227	1.4963		5.0362	4.5844	4.1413	2.7707	2.2144	1.1000	1.1036	1.1036
Cl5	1.8429	2.7599	3.7659	5.0362		2.3671	2.3901	3.0942	3.9800	5.1741	5.4073	5.8886
H6	1.0982	2.1607	3.2750	4.5844	2.3671		1.7927	2.5456	3.5528	4.7180	5.3640	5.0907
H7	1.0973	2.1561	2.6462	4.1413	2.3901	1.7927		3.1141	2.3838	4.6609	4.6789	4.6345
H8	2.2049	1.0970	2.1166	2.7707	3.0942	2.5456	3.1141		3.0822	2.4728	3.5408	3.5463
H9	2.6975	2.1003	1.0991	2.2144	3.9800	3.5528	2.3838	3.0822		3.1236	2.5761	2.5834
H10	4.1690	2.6856	2.1636	1.1000	5.1741	4.7180	4.6609	2.4728	3.1236		1.7834	1.7837
H11	4.5346	3.2478	2.1537	1.1036	5.4073	5.3640	4.6789	3.5408	2.5761	1.7834		1.7653
H12	4.5268	3.2483	2.1578	1.1036	5.8886	5.0907	4.6345	3.5463	2.5834	1.7837	1.7653

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	123.480	C1	C2	H8	116.458
C2	C1	Cl5	111.594	C2	C1	H6	112.656
C2	C1	H7	112.330	C2	C3	C4	125.348
C2	C3	H9	118.364	C3	C2	H8	120.062
C3	C4	H10	111.984	C3	C4	H11	110.964
C3	C4	H12	111.292	C4	C3	H9	116.287
Cl5	C1	H6	104.318	Cl5	C1	H7	105.960
H6	C1	H7	109.481	H10	C4	H11	108.059
H10	C4	H12	108.082	H11	C4	H12	106.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.568
2	C	-0.131
3	C	-0.150
4	C	-0.676
5	Cl	-0.097
6	H	0.273
7	H	0.266
8	H	0.201
9	H	0.192
10	H	0.226
11	H	0.234
12	H	0.230

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

	x	y	z	Total
	2.454	1.245	0.088	2.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.231	-2.211	-0.965
y	-2.211	-38.587	-0.754
z	-0.965	-0.754	-37.541

Traceless
	x	y	z
x	-2.168	-2.211	-0.965
y	-2.211	0.299	-0.754
z	-0.965	-0.754	1.868

Polar
3z²-r²	3.737
x²-y²	-1.644
xy	-2.211
xz	-0.965
yz	-0.754

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

	x	y	z
x	13.003	0.255	-0.745
y	0.255	6.718	-0.255
z	-0.745	-0.255	6.888

<r²> (average value of r²) Å²

<r²>	233.581
(<r²>)^1/2	15.283

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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