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/6-31G*

	hartrees
Energy at 0K	-616.390431
Energy at 298.15K	-616.397366
HF Energy	-616.390431
Nuclear repulsion energy	203.955704

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3052	10.53
2	A'	3062	3011	17.79
3	A'	3059	3009	12.11
4	A'	2996	2947	22.11
5	A'	2970	2921	29.14
6	A'	1719	1691	0.67
7	A'	1474	1450	11.31
8	A'	1450	1426	2.31
9	A'	1391	1368	2.41
10	A'	1303	1281	10.03
11	A'	1294	1273	29.54
12	A'	1268	1247	4.76
13	A'	1108	1090	0.15
14	A'	1031	1014	12.43
15	A'	898	884	12.21
16	A'	698	687	21.50
17	A'	572	563	5.42
18	A'	327	322	1.18
19	A'	167	164	0.90
20	A"	3038	2988	7.85
21	A"	3023	2974	18.76
22	A"	1460	1436	7.10
23	A"	1170	1151	1.96
24	A"	1037	1020	0.04
25	A"	962	946	31.56
26	A"	923	908	0.14
27	A"	700	688	0.42
28	A"	235	231	3.68
29	A"	203	200	3.05
30	A"	111	110	1.41

Unscaled Zero Point Vibrational Energy (zpe) 21376.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 21024.0 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/6-31G*

A	B	C
0.34634	0.05927	0.05159

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.301	0.000
C2	0.000	1.021	0.000
C3	1.231	0.486	0.000
C4	2.506	1.278	0.000
Cl5	-1.204	-1.507	0.000
H6	-1.914	0.570	0.889
H7	-1.914	0.570	-0.889
H8	-0.115	2.116	0.000
H9	1.327	-0.607	0.000
H10	2.316	2.365	0.000
H11	3.124	1.039	0.885
H12	3.124	1.039	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5012	2.5554	3.9466	1.8117	1.1041	1.1041	2.1767	2.7965	4.1791	4.5890	4.5890
C2	1.5012		1.3420	2.5193	2.7995	2.1585	2.1585	1.1010	2.1003	2.6783	3.2474	3.2474
C3	2.5554	1.3420		1.5010	3.1466	3.2698	3.2698	2.1134	1.0977	2.1696	2.1618	2.1618
C4	3.9466	2.5193	1.5010		4.6390	4.5644	4.5644	2.7517	2.2237	1.1031	1.1061	1.1061
Cl5	1.8117	2.7995	3.1466	4.6390		2.3679	2.3679	3.7825	2.6862	5.2329	5.0986	5.0986
H6	1.1041	2.1585	3.2698	4.5644	2.3679		1.7788	2.5335	3.5613	4.6813	5.0605	5.3627
H7	1.1041	2.1585	3.2698	4.5644	2.3679	1.7788		2.5335	3.5613	4.6813	5.3627	5.0605
H8	2.1767	1.1010	2.1134	2.7517	3.7825	2.5335	2.5335		3.0812	2.4443	3.5268	3.5268
H9	2.7965	2.1003	1.0977	2.2237	2.6862	3.5613	3.5613	3.0812		3.1324	2.5926	2.5926
H10	4.1791	2.6783	2.1696	1.1031	5.2329	4.6813	4.6813	2.4443	3.1324		1.7878	1.7878
H11	4.5890	3.2474	2.1618	1.1061	5.0986	5.0605	5.3627	3.5268	2.5926	1.7878		1.7705
H12	4.5890	3.2474	2.1618	1.1061	5.0986	5.3627	5.0605	3.5268	2.5926	1.7878	1.7705

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	127.907	C1	C2	H8	112.631
C2	C1	Cl5	115.030	C2	C1	H6	110.976
C2	C1	H7	110.976	C2	C3	C4	124.694
C2	C3	H9	118.486	C3	C2	H8	119.462
C3	C4	H10	111.946	C3	C4	H11	111.125
C3	C4	H12	111.125	C4	C3	H9	116.820
Cl5	C1	H6	106.044	Cl5	C1	H7	106.044
H6	C1	H7	107.327	H10	C4	H11	108.044
H10	C4	H12	108.044	H11	C4	H12	106.321

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.456
2	C	-0.108
3	C	-0.075
4	C	-0.538
5	Cl	-0.066
6	H	0.213
7	H	0.213
8	H	0.142
9	H	0.161
10	H	0.165
11	H	0.175
12	H	0.175

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

	x	y	z	Total
	0.350	1.982	0.000	2.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.076	-2.503	0.000
y	-2.503	-38.198	0.000
z	0.000	0.000	-39.046

Traceless
	x	y	z
x	3.546	-2.503	0.000
y	-2.503	-1.137	0.000
z	0.000	0.000	-2.409

Polar
3z²-r²	-4.818
x²-y²	3.122
xy	-2.503
xz	0.000
yz	0.000

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

	x	y	z
x	10.197	0.578	0.000
y	0.578	8.595	0.000
z	0.000	0.000	4.949

<r²> (average value of r²) Å²

<r²>	212.217
(<r²>)^1/2	14.568

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-616.392799
Energy at 298.15K	-616.399696
HF Energy	-616.392799
Nuclear repulsion energy	199.556151

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3050	21.99
2	A	3084	3033	1.59
3	A	3077	3026	29.63
4	A	3061	3010	1.19
5	A	3025	2976	13.55
6	A	3025	2975	19.14
7	A	2971	2922	23.55
8	A	1700	1672	16.56
9	A	1471	1446	14.24
10	A	1459	1435	5.39
11	A	1459	1435	5.93
12	A	1389	1366	2.09
13	A	1313	1292	3.81
14	A	1301	1280	1.36
15	A	1249	1229	44.71
16	A	1180	1160	4.52
17	A	1101	1083	0.58
18	A	1088	1070	3.20
19	A	1035	1018	0.26
20	A	973	957	28.14
21	A	933	917	14.05
22	A	870	856	4.03
23	A	773	760	10.99
24	A	651	641	73.22
25	A	482	474	1.73
26	A	341	335	6.51
27	A	271	266	2.05
28	A	211	208	1.41
29	A	154	152	2.77
30	A	88	87	0.34

Unscaled Zero Point Vibrational Energy (zpe) 21418.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 21064.6 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/6-31G*

A	B	C
0.48104	0.04827	0.04655

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.838	0.094
C2	0.524	0.198	0.457
C3	1.610	0.218	-0.339
C4	2.940	-0.386	-0.001
Cl5	-2.116	-0.405	-0.095
H6	-1.136	1.523	0.875
H7	-0.712	1.376	-0.864
H8	0.567	-0.303	1.433
H9	1.533	0.715	-1.318
H10	2.931	-0.867	0.990
H11	3.232	-1.145	-0.751
H12	3.740	0.379	-0.006

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4895	2.4982	3.9089	1.8409	1.1014	1.1005	2.2101	2.7055	4.1728	4.5460	4.5352
C2	1.4895		1.3463	2.5274	2.7639	2.1654	2.1589	1.0981	2.1059	2.6851	3.2544	3.2537
C3	2.4982	1.3463		1.4993	3.7854	3.2740	2.6476	2.1211	1.1003	2.1653	2.1578	2.1619
C4	3.9089	2.5274	1.4993		5.0573	4.5857	4.1458	2.7742	2.2187	1.1025	1.1061	1.1062
Cl5	1.8409	2.7639	3.7854	5.0573		2.3708	2.3944	3.0896	4.0084	5.1828	5.4382	5.9088
H6	1.1014	2.1654	3.2740	4.5857	2.3708		1.7955	2.5591	3.5480	4.7188	5.3703	5.0852
H7	1.1005	2.1589	2.6476	4.1458	2.3944	1.7955		3.1195	2.3847	4.6627	4.6822	4.6423
H8	2.2101	1.0981	2.1211	2.7742	3.0896	2.5591	3.1195		3.0881	2.4699	3.5464	3.5497
H9	2.7055	2.1059	1.1003	2.2187	4.0084	3.5480	2.3847	3.0881		3.1276	2.5815	2.5888
H10	4.1728	2.6851	2.1653	1.1025	5.1828	4.7188	4.6627	2.4699	3.1276		1.7885	1.7888
H11	4.5460	3.2544	2.1578	1.1061	5.4382	5.3703	4.6822	3.5464	2.5815	1.7885		1.7709
H12	4.5352	3.2537	2.1619	1.1062	5.9088	5.0852	4.6423	3.5497	2.5888	1.7888	1.7709

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	123.438	C1	C2	H8	116.511
C2	C1	Cl5	111.746	C2	C1	H6	112.533
C2	C1	H7	112.062	C2	C3	C4	125.202
C2	C3	H9	118.454	C3	C2	H8	120.049
C3	C4	H10	111.757	C3	C4	H11	110.929
C3	C4	H12	111.253	C4	C3	H9	116.344
Cl5	C1	H6	104.549	Cl5	C1	H7	106.241
H6	C1	H7	109.262	H10	C4	H11	108.156
H10	C4	H12	108.172	H11	C4	H12	106.357

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.460
2	C	-0.069
3	C	-0.084
4	C	-0.536
5	Cl	-0.089
6	H	0.213
7	H	0.206
8	H	0.149
9	H	0.140
10	H	0.173
11	H	0.180
12	H	0.177

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

	x	y	z	Total
	2.393	1.233	0.128	2.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.205	-2.099	-0.962
y	-2.099	-37.541	-0.734
z	-0.962	-0.734	-36.831

Traceless
	x	y	z
x	-2.019	-2.099	-0.962
y	-2.099	0.477	-0.734
z	-0.962	-0.734	1.542

Polar
3z²-r²	3.083
x²-y²	-1.664
xy	-2.099
xz	-0.962
yz	-0.734

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

	x	y	z
x	12.197	0.128	-0.799
y	0.128	6.149	-0.351
z	-0.799	-0.351	6.515

<r²> (average value of r²) Å²

<r²>	234.321
(<r²>)^1/2	15.308

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

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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