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/TZVP

	hartrees
Energy at 0K	-616.471505
Energy at 298.15K	-616.478461
HF Energy	-616.471505
Nuclear repulsion energy	204.419023

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3048	8.74
2	A'	3042	3008	14.64
3	A'	3041	3006	13.21
4	A'	2988	2954	18.77
5	A'	2957	2923	27.36
6	A'	1699	1679	0.70
7	A'	1444	1427	15.03
8	A'	1420	1404	3.28
9	A'	1366	1350	3.89
10	A'	1292	1277	1.01
11	A'	1279	1264	29.72
12	A'	1253	1238	8.92
13	A'	1096	1084	0.54
14	A'	1024	1012	12.87
15	A'	889	879	12.36
16	A'	692	684	20.72
17	A'	570	563	5.97
18	A'	327	324	1.25
19	A'	165	163	0.84
20	A"	3030	2995	4.77
21	A"	3007	2973	15.24
22	A"	1430	1414	8.95
23	A"	1150	1137	3.38
24	A"	1030	1018	0.41
25	A"	954	943	38.01
26	A"	913	902	0.80
27	A"	706	698	0.49
28	A"	233	231	4.49
29	A"	201	199	3.12
30	A"	114	113	1.06

Unscaled Zero Point Vibrational Energy (zpe) 21196.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 20954.8 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/TZVP

A	B	C
0.34579	0.05968	0.05189

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.308	0.000
C2	0.000	1.022	0.000
C3	1.224	0.486	0.000
C4	2.500	1.270	0.000
Cl5	-1.199	-1.504	0.000
H6	-1.906	0.573	0.888
H7	-1.906	0.573	-0.888
H8	-0.111	2.115	0.000
H9	1.313	-0.605	0.000
H10	2.316	2.354	0.000
H11	3.114	1.026	0.883
H12	3.114	1.026	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4953	2.5443	3.9329	1.8164	1.0998	1.0998	2.1707	2.7812	4.1666	4.5714	4.5714
C2	1.4953		1.3362	2.5119	2.7967	2.1506	2.1506	1.0985	2.0909	2.6716	3.2363	3.2363
C3	2.5443	1.3362		1.4970	3.1361	3.2551	3.2551	2.1058	1.0951	2.1634	2.1542	2.1542
C4	3.9329	2.5119	1.4970		4.6237	4.5483	4.5483	2.7438	2.2191	1.0995	1.1024	1.1024
Cl5	1.8164	2.7967	3.1361	4.6237		2.3669	2.3669	3.7796	2.6682	5.2195	5.0777	5.0777
H6	1.0998	2.1506	3.2551	4.5483	2.3669		1.7766	2.5283	3.5410	4.6679	5.0404	5.3424
H7	1.0998	2.1506	3.2551	4.5483	2.3669	1.7766		2.5283	3.5410	4.6679	5.3424	5.0404
H8	2.1707	1.0985	2.1058	2.7438	3.7796	2.5283	2.5283		3.0702	2.4384	3.5159	3.5159
H9	2.7812	2.0909	1.0951	2.2191	2.6682	3.5410	3.5410	3.0702		3.1245	2.5850	2.5850
H10	4.1666	2.6716	2.1634	1.0995	5.2195	4.6679	4.6679	2.4384	3.1245		1.7829	1.7829
H11	4.5714	3.2363	2.1542	1.1024	5.0777	5.0404	5.3424	3.5159	2.5850	1.7829		1.7650
H12	4.5714	3.2363	2.1542	1.1024	5.0777	5.3424	5.0404	3.5159	2.5850	1.7829	1.7650

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	127.846	C1	C2	H8	112.727
C2	C1	Cl5	114.892	C2	C1	H6	111.013
C2	C1	H7	111.013	C2	C3	C4	124.796
C2	C3	H9	118.292	C3	C2	H8	119.427
C3	C4	H10	111.945	C3	C4	H11	111.025
C3	C4	H12	111.025	C4	C3	H9	116.912
Cl5	C1	H6	105.882	Cl5	C1	H7	105.882
H6	C1	H7	107.738	H10	C4	H11	108.132
H10	C4	H12	108.132	H11	C4	H12	106.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	C	-0.199
3	C	-0.043
4	C	-0.404
5	Cl	-0.125
6	H	0.162
7	H	0.162
8	H	0.130
9	H	0.137
10	H	0.128
11	H	0.134
12	H	0.134

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

	x	y	z	Total
	0.307	1.927	0.000	1.951
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.829	-2.493	0.000
y	-2.493	-38.750	0.000
z	0.000	0.000	-39.818

Traceless
	x	y	z
x	3.455	-2.493	0.000
y	-2.493	-0.927	0.000
z	0.000	0.000	-2.529

Polar
3z²-r²	-5.057
x²-y²	2.921
xy	-2.493
xz	0.000
yz	0.000

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

	x	y	z
x	11.403	0.557	0.000
y	0.557	9.515	0.000
z	0.000	0.000	6.269

<r²> (average value of r²) Å²

<r²>	211.546
(<r²>)^1/2	14.545

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-616.473964
Energy at 298.15K	-616.480883
HF Energy	-616.473964
Nuclear repulsion energy	199.996591

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3051	18.02
2	A	3070	3035	4.52
3	A	3059	3024	24.35
4	A	3042	3008	1.19
5	A	3016	2982	14.97
6	A	3009	2974	12.98
7	A	2958	2925	21.26
8	A	1679	1660	17.02
9	A	1441	1425	18.42
10	A	1432	1416	4.02
11	A	1429	1413	10.83
12	A	1364	1349	3.92
13	A	1300	1285	2.51
14	A	1291	1277	0.91
15	A	1232	1218	36.36
16	A	1167	1153	5.13
17	A	1087	1075	0.77
18	A	1079	1067	2.46
19	A	1027	1016	0.73
20	A	963	952	38.59
21	A	924	914	14.46
22	A	863	853	4.13
23	A	777	769	9.47
24	A	645	638	70.09
25	A	484	478	1.64
26	A	340	336	6.32
27	A	272	269	2.10
28	A	208	205	1.63
29	A	154	152	2.75
30	A	88	87	0.39

Unscaled Zero Point Vibrational Energy (zpe) 21242.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 21000.6 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 PBEPBEultrafine/TZVP

A	B	C
0.47678	0.04864	0.04686

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	0.846	0.081
C2	0.525	0.216	0.455
C3	1.603	0.210	-0.342
C4	2.928	-0.390	0.004
Cl5	-2.108	-0.410	-0.089
H6	-1.136	1.536	0.849
H7	-0.710	1.363	-0.884
H8	0.569	-0.259	1.441
H9	1.523	0.680	-1.330
H10	2.921	-0.843	1.005
H11	3.208	-1.168	-0.725
H12	3.729	0.367	-0.027

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4837	2.4887	3.8959	1.8462	1.0970	1.0963	2.2027	2.6943	4.1592	4.5277	4.5211
C2	1.4837		1.3407	2.5195	2.7605	2.1579	2.1520	1.0954	2.0975	2.6772	3.2422	3.2437
C3	2.4887	1.3407		1.4952	3.7711	3.2680	2.6403	2.1134	1.0975	2.1587	2.1505	2.1545
C4	3.8959	2.5195	1.4952		5.0372	4.5765	4.1345	2.7655	2.2131	1.0989	1.1025	1.1024
Cl5	1.8462	2.7605	3.7711	5.0372		2.3692	2.3935	3.0879	3.9894	5.1653	5.4077	5.8887
H6	1.0970	2.1579	3.2680	4.5765	2.3692		1.7933	2.5457	3.5434	4.7062	5.3543	5.0796
H7	1.0963	2.1520	2.6403	4.1345	2.3935	1.7933		3.1098	2.3772	4.6494	4.6672	4.6287
H8	2.2027	1.0954	2.1134	2.7655	3.0879	2.5457	3.1098		3.0776	2.4624	3.5334	3.5398
H9	2.6943	2.0975	1.0975	2.2131	3.9894	3.5434	2.3772	3.0776		3.1187	2.5734	2.5805
H10	4.1592	2.6772	2.1587	1.0989	5.1653	4.7062	4.6494	2.4624	3.1187		1.7836	1.7838
H11	4.5277	3.2422	2.1505	1.1025	5.4077	5.3543	4.6672	3.5334	2.5734	1.7836		1.7653
H12	4.5211	3.2437	2.1545	1.1024	5.8887	5.0796	4.6287	3.5398	2.5805	1.7838	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	123.481	C1	C2	H8	116.504
C2	C1	Cl5	111.528	C2	C1	H6	112.612
C2	C1	H7	112.179	C2	C3	C4	125.269
C2	C3	H9	118.354	C3	C2	H8	120.015
C3	C4	H10	111.732	C3	C4	H11	110.857
C3	C4	H12	111.180	C4	C3	H9	116.377
Cl5	C1	H6	104.309	Cl5	C1	H7	106.040
H6	C1	H7	109.692	H10	C4	H11	108.231
H10	C4	H12	108.258	H11	C4	H12	106.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	C	-0.095
3	C	-0.098
4	C	-0.392
5	Cl	-0.140
6	H	0.170
7	H	0.165
8	H	0.135
9	H	0.128
10	H	0.134
11	H	0.137
12	H	0.134

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

	x	y	z	Total
	2.310	1.160	0.080	2.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.860	-2.107	-0.942
y	-2.107	-38.310	-0.751
z	-0.942	-0.751	-37.423

Traceless
	x	y	z
x	-1.993	-2.107	-0.942
y	-2.107	0.331	-0.751
z	-0.942	-0.751	1.662

Polar
3z²-r²	3.324
x²-y²	-1.550
xy	-2.107
xz	-0.942
yz	-0.751

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

	x	y	z
x	13.414	0.189	-0.803
y	0.189	7.399	-0.144
z	-0.803	-0.144	7.514

<r²> (average value of r²) Å²

<r²>	233.390
(<r²>)^1/2	15.277

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

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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