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 PBEPBE/3-21G

	hartrees
Energy at 0K	-613.336337
Energy at 298.15K	-613.343307
HF Energy	-613.336337
Nuclear repulsion energy	202.172301

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3078	4.30
2	A'	3057	3029	8.75
3	A'	3055	3027	10.92
4	A'	3024	2996	11.82
5	A'	2970	2943	19.85
6	A'	1703	1687	1.14
7	A'	1511	1497	15.54
8	A'	1472	1458	2.74
9	A'	1416	1404	5.67
10	A'	1330	1318	0.39
11	A'	1308	1297	11.47
12	A'	1256	1245	18.47
13	A'	1103	1093	2.62
14	A'	1033	1024	12.77
15	A'	903	895	14.25
16	A'	663	657	18.19
17	A'	549	544	11.34
18	A'	330	327	1.31
19	A'	178	177	1.45
20	A"	3079	3051	4.25
21	A"	3022	2994	14.89
22	A"	1502	1488	10.00
23	A"	1175	1164	0.94
24	A"	1069	1059	1.50
25	A"	971	962	49.42
26	A"	898	890	1.57
27	A"	716	709	1.10
28	A"	235	232	6.44
29	A"	205	203	2.51
30	A"	109	108	1.72

Unscaled Zero Point Vibrational Energy (zpe) 21473.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 21277.7 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 PBEPBE/3-21G

A	B	C
0.31977	0.05983	0.05139

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.335	0.376	0.000
C2	0.000	1.061	0.000
C3	1.208	0.479	0.000
C4	2.515	1.235	0.000
Cl5	-1.190	-1.525	0.000
H6	-1.926	0.602	0.902
H7	-1.926	0.602	-0.902
H8	-0.081	2.159	0.000
H9	1.263	-0.616	0.000
H10	2.350	2.326	0.000
H11	3.118	0.972	0.890
H12	3.118	0.972	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5008	2.5448	3.9444	1.9063	1.1016	1.1016	2.1798	2.7809	4.1692	4.5798	4.5798
C2	1.5008		1.3406	2.5206	2.8472	2.1758	2.1758	1.1005	2.0996	2.6686	3.2434	3.2434
C3	2.5448	1.3406		1.5098	3.1254	3.2631	3.2631	2.1170	1.0965	2.1717	2.1640	2.1640
C4	3.9444	2.5206	1.5098		4.6202	4.5753	4.5753	2.7551	2.2344	1.1035	1.1067	1.1067
Cl5	1.9063	2.8472	3.1254	4.6202		2.4244	2.4244	3.8472	2.6166	5.2313	5.0585	5.0585
H6	1.1016	2.1758	3.2631	4.5753	2.4244		1.8036	2.5770	3.5308	4.6978	5.0573	5.3653
H7	1.1016	2.1758	3.2631	4.5753	2.4244	1.8036		2.5770	3.5308	4.6978	5.3653	5.0573
H8	2.1798	1.1005	2.1170	2.7551	3.8472	2.5770	2.5770		3.0831	2.4367	3.5260	3.5260
H9	2.7809	2.0996	1.0965	2.2344	2.6166	3.5308	3.5308	3.0831		3.1364	2.5987	2.5987
H10	4.1692	2.6686	2.1717	1.1035	5.2313	4.6978	4.6978	2.4367	3.1364		1.7932	1.7932
H11	4.5798	3.2434	2.1640	1.1067	5.0585	5.0573	5.3653	3.5260	2.5987	1.7932		1.7796
H12	4.5798	3.2434	2.1640	1.1067	5.0585	5.3653	5.0573	3.5260	2.5987	1.7932	1.7796

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	127.087	C1	C2	H8	112.949
C2	C1	Cl5	112.831	C2	C1	H6	112.551
C2	C1	H7	112.551	C2	C3	C4	124.219
C2	C3	H9	118.633	C3	C2	H8	119.964
C3	C4	H10	111.456	C3	C4	H11	110.654
C3	C4	H12	110.654	C4	C3	H9	117.148
Cl5	C1	H6	104.196	Cl5	C1	H7	104.196
H6	C1	H7	109.892	H10	C4	H11	108.452
H10	C4	H12	108.452	H11	C4	H12	107.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.614
2	C	-0.164
3	C	-0.169
4	C	-0.650
5	Cl	-0.040
6	H	0.273
7	H	0.273
8	H	0.208
9	H	0.226
10	H	0.210
11	H	0.223
12	H	0.223

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

	x	y	z	Total
	0.438	2.406	0.000	2.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.906	-2.902	0.000
y	-2.902	-38.940	0.000
z	0.000	0.000	-39.716

Traceless
	x	y	z
x	4.422	-2.902	0.000
y	-2.902	-1.629	0.000
z	0.000	0.000	-2.793

Polar
3z²-r²	-5.586
x²-y²	4.034
xy	-2.902
xz	0.000
yz	0.000

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

	x	y	z
x	9.350	0.441	0.000
y	0.441	8.385	0.000
z	0.000	0.000	4.185

<r²> (average value of r²) Å²

<r²>	213.053
(<r²>)^1/2	14.596

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-613.339376
Energy at 298.15K	-613.346272
HF Energy	-613.339376
Nuclear repulsion energy	197.370631

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3105	6.02
2	A	3102	3073	8.90
3	A	3077	3049	19.10
4	A	3058	3030	4.00
5	A	3056	3028	5.85
6	A	3020	2993	11.65
7	A	2970	2943	13.63
8	A	1673	1658	23.91
9	A	1505	1491	19.26
10	A	1498	1484	12.36
11	A	1482	1468	6.29
12	A	1412	1399	8.44
13	A	1337	1325	0.96
14	A	1325	1313	0.05
15	A	1222	1211	30.76
16	A	1184	1173	8.25
17	A	1094	1084	1.34
18	A	1077	1067	9.21
19	A	1062	1053	2.36
20	A	977	968	40.89
21	A	936	928	18.87
22	A	856	848	4.79
23	A	789	782	6.66
24	A	589	584	88.53
25	A	494	489	2.58
26	A	331	328	10.98
27	A	277	275	2.51
28	A	204	203	2.11
29	A	151	149	3.06
30	A	89	88	0.63

Unscaled Zero Point Vibrational Energy (zpe) 21489.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 21293.6 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 PBEPBE/3-21G

A	B	C
0.42801	0.04844	0.04626

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.737	0.924	0.029
C2	0.540	0.304	0.452
C3	1.602	0.179	-0.368
C4	2.924	-0.426	0.030
Cl5	-2.120	-0.447	-0.063
H6	-1.159	1.632	0.756
H7	-0.708	1.348	-0.984
H8	0.592	-0.060	1.485
H9	1.520	0.537	-1.404
H10	2.910	-0.762	1.080
H11	3.163	-1.294	-0.615
H12	3.745	0.306	-0.095

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4825	2.4875	3.9029	1.9492	1.0980	1.0981	2.2039	2.7021	4.1534	4.5328	4.5271
C2	1.4825		1.3475	2.5286	2.8118	2.1780	2.1707	1.0962	2.1120	2.6726	3.2505	3.2514
C3	2.4875	1.3475		1.5074	3.7865	3.3162	2.6616	2.1240	1.0992	2.1662	2.1597	2.1645
C4	3.9029	2.5286	1.5074		5.0453	4.6295	4.1678	2.7732	2.2260	1.1029	1.1069	1.1068
Cl5	1.9492	2.8118	3.7865	5.0453		2.4319	2.4620	3.1466	4.0019	5.1674	5.3786	5.9136
H6	1.0980	2.1780	3.3162	4.6295	2.4319		1.8187	2.5418	3.6111	4.7316	5.3955	5.1510
H7	1.0981	2.1707	2.6616	4.1678	2.4620	1.8187		3.1254	2.4086	4.6692	4.7013	4.6596
H8	2.2039	1.0962	2.1240	2.7732	3.1466	2.5418	3.1254		3.0928	2.4551	3.5408	3.5459
H9	2.7021	2.1120	1.0992	2.2260	4.0019	3.6111	2.4086	3.0928		3.1289	2.5832	2.5923
H10	4.1534	2.6726	2.1662	1.1029	5.1674	4.7316	4.6692	2.4551	3.1289		1.7938	1.7945
H11	4.5328	3.2505	2.1597	1.1069	5.3786	5.3955	4.7013	3.5408	2.5832	1.7938		1.7799
H12	4.5271	3.2514	2.1645	1.1068	5.9136	5.1510	4.6596	3.5459	2.5923	1.7945	1.7799

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	122.971	C1	C2	H8	116.650
C2	C1	Cl5	109.290	C2	C1	H6	114.308
C2	C1	H7	113.696	C2	C3	C4	124.574
C2	C3	H9	119.005	C3	C2	H8	120.379
C3	C4	H10	111.223	C3	C4	H11	110.464
C3	C4	H12	110.846	C4	C3	H9	116.421
Cl5	C1	H6	102.265	Cl5	C1	H7	104.287
H6	C1	H7	111.814	H10	C4	H11	108.538
H10	C4	H12	108.604	H11	C4	H12	107.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.585
2	C	-0.150
3	C	-0.153
4	C	-0.650
5	Cl	-0.086
6	H	0.272
7	H	0.261
8	H	0.212
9	H	0.202
10	H	0.219
11	H	0.230
12	H	0.225

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

	x	y	z	Total
	2.945	1.527	0.028	3.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.070	-3.135	-0.928
y	-3.135	-38.184	-0.718
z	-0.928	-0.718	-36.720

Traceless
	x	y	z
x	-2.618	-3.135	-0.928
y	-3.135	0.211	-0.718
z	-0.928	-0.718	2.407

Polar
3z²-r²	4.813
x²-y²	-1.886
xy	-3.135
xz	-0.928
yz	-0.718

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

	x	y	z
x	12.117	0.278	-0.805
y	0.278	5.623	-0.210
z	-0.805	-0.210	5.925

<r²> (average value of r²) Å²

<r²>	235.928
(<r²>)^1/2	15.360

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

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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