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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-616.511915
Energy at 298.15K	-616.519022
HF Energy	-616.511915
Nuclear repulsion energy	205.915195

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3049	10.54
2	A'	3140	3010	19.30
3	A'	3131	3001	16.96
4	A'	3086	2958	21.60
5	A'	3044	2918	30.25
6	A'	1781	1707	0.93
7	A'	1507	1445	15.82
8	A'	1484	1422	3.69
9	A'	1427	1368	5.31
10	A'	1352	1295	18.94
11	A'	1339	1283	17.46
12	A'	1315	1260	1.18
13	A'	1140	1092	0.22
14	A'	1065	1021	12.49
15	A'	926	887	11.16
16	A'	730	699	23.59
17	A'	594	569	4.73
18	A'	338	324	1.09
19	A'	173	166	0.71
20	A"	3131	3001	7.52
21	A"	3101	2972	21.32
22	A"	1495	1433	10.12
23	A"	1222	1172	4.46
24	A"	1074	1029	0.35
25	A"	995	954	45.72
26	A"	959	919	0.00
27	A"	732	701	0.50
28	A"	243	232	5.51
29	A"	206	197	2.10
30	A"	118	113	1.42

Unscaled Zero Point Vibrational Energy (zpe) 22012.4 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 21098.8 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 PBE1PBE/6-311G*

A	B	C
0.35322	0.06041	0.05259

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.309	0.296	0.000
C2	0.000	1.011	0.000
C3	1.217	0.481	0.000
C4	2.484	1.268	0.000
Cl5	-1.191	-1.491	0.000
H6	-1.897	0.562	0.882
H7	-1.897	0.562	-0.882
H8	-0.112	2.097	0.000
H9	1.315	-0.603	0.000
H10	2.298	2.345	0.000
H11	3.095	1.029	0.878
H12	3.095	1.029	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4913	2.5323	3.9155	1.7910	1.0925	1.0925	2.1623	2.7730	4.1481	4.5497	4.5497
C2	1.4913		1.3271	2.4974	2.7711	2.1391	2.1391	1.0917	2.0814	2.6572	3.2169	3.2169
C3	2.5323	1.3271		1.4918	3.1126	3.2368	3.2368	2.0919	1.0883	2.1547	2.1443	2.1443
C4	3.9155	2.4974	1.4918		4.5958	4.5240	4.5240	2.7251	2.2064	1.0928	1.0955	1.0955
Cl5	1.7910	2.7711	3.1126	4.5958		2.3431	2.3431	3.7468	2.6586	5.1856	5.0492	5.0492
H6	1.0925	2.1391	3.2368	4.5240	2.3431		1.7632	2.5135	3.5279	4.6422	5.0132	5.3129
H7	1.0925	2.1391	3.2368	4.5240	2.3431	1.7632		2.5135	3.5279	4.6422	5.3129	5.0132
H8	2.1623	1.0917	2.0919	2.7251	3.7468	2.5135	2.5135		3.0533	2.4227	3.4918	3.4918
H9	2.7730	2.0814	1.0883	2.2064	2.6586	3.5279	3.5279	3.0533		3.1075	2.5698	2.5698
H10	4.1481	2.6572	2.1547	1.0928	5.1856	4.6422	4.6422	2.4227	3.1075		1.7707	1.7707
H11	4.5497	3.2169	2.1443	1.0955	5.0492	5.0132	5.3129	3.4918	2.5698	1.7707		1.7552
H12	4.5497	3.2169	2.1443	1.0955	5.0492	5.3129	5.0132	3.4918	2.5698	1.7707	1.7552

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	127.827	C1	C2	H8	112.760
C2	C1	Cl5	114.883	C2	C1	H6	110.821
C2	C1	H7	110.821	C2	C3	C4	124.634
C2	C3	H9	118.685	C3	C2	H8	119.413
C3	C4	H10	112.032	C3	C4	H11	111.022
C3	C4	H12	111.022	C4	C3	H9	116.681
Cl5	C1	H6	106.161	Cl5	C1	H7	106.161
H6	C1	H7	107.598	H10	C4	H11	108.030
H10	C4	H12	108.030	H11	C4	H12	106.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.528
2	C	-0.211
3	C	-0.172
4	C	-0.695
5	Cl	-0.099
6	H	0.278
7	H	0.278
8	H	0.209
9	H	0.237
10	H	0.227
11	H	0.237
12	H	0.237

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

	x	y	z	Total
	0.393	2.052	0.000	2.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.866	-2.766	0.000
y	-2.766	-38.793	0.000
z	0.000	0.000	-39.859

Traceless
	x	y	z
x	3.460	-2.766	0.000
y	-2.766	-0.930	0.000
z	0.000	0.000	-2.530

Polar
3z²-r²	-5.059
x²-y²	2.927
xy	-2.766
xz	0.000
yz	0.000

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

	x	y	z
x	10.301	0.481	0.000
y	0.481	8.888	0.000
z	0.000	0.000	5.198

<r²> (average value of r²) Å²

<r²>	209.120
(<r²>)^1/2	14.461

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-616.514139
Energy at 298.15K	-616.521197
HF Energy	-616.514139
Nuclear repulsion energy	201.613357

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3046	21.91
2	A	3162	3031	3.70
3	A	3151	3020	30.48
4	A	3133	3003	2.90
5	A	3107	2978	19.80
6	A	3101	2973	19.05
7	A	3045	2919	25.57
8	A	1764	1691	15.58
9	A	1505	1443	18.98
10	A	1493	1431	10.37
11	A	1491	1429	5.43
12	A	1424	1365	3.97
13	A	1356	1299	8.83
14	A	1342	1287	1.62
15	A	1300	1246	37.78
16	A	1223	1172	3.66
17	A	1140	1093	1.02
18	A	1119	1073	2.52
19	A	1072	1027	0.52
20	A	1003	961	42.28
21	A	960	920	13.76
22	A	899	862	2.92
23	A	807	773	15.64
24	A	698	669	65.56
25	A	497	476	1.73
26	A	356	342	4.23
27	A	279	267	2.34
28	A	212	203	1.16
29	A	159	152	2.61
30	A	89	85	0.37

Unscaled Zero Point Vibrational Energy (zpe) 22031.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 21117.4 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 PBE1PBE/6-311G*

A	B	C
0.48957	0.04931	0.04754

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.829	0.095
C2	0.518	0.194	0.453
C3	1.591	0.222	-0.333
C4	2.913	-0.382	-0.004
Cl5	-2.090	-0.402	-0.096
H6	-1.130	1.505	0.872
H7	-0.715	1.367	-0.850
H8	0.558	-0.310	1.417
H9	1.515	0.722	-1.300
H10	2.906	-0.867	0.975
H11	3.199	-1.130	-0.752
H12	3.705	0.375	-0.003

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4820	2.4778	3.8809	1.8134	1.0905	1.0895	2.1947	2.6817	4.1453	4.5081	4.5014
C2	1.4820		1.3306	2.5056	2.7313	2.1473	2.1430	1.0890	2.0845	2.6650	3.2234	3.2244
C3	2.4778	1.3306		1.4902	3.7414	3.2414	2.6258	2.1009	1.0910	2.1506	2.1413	2.1448
C4	3.8809	2.5056	1.4902		5.0043	4.5474	4.1152	2.7515	2.2027	1.0923	1.0955	1.0955
Cl5	1.8134	2.7313	3.7414	5.0043		2.3446	2.3646	3.0516	3.9639	5.1311	5.3787	5.8477
H6	1.0905	2.1473	3.2414	4.5474	2.3446		1.7775	2.5386	3.5114	4.6831	5.3216	5.0420
H7	1.0895	2.1430	2.6258	4.1152	2.3646	1.7775		3.0943	2.3643	4.6293	4.6426	4.6077
H8	2.1947	1.0890	2.1009	2.7515	3.0516	2.5386	3.0943		3.0600	2.4533	3.5139	3.5198
H9	2.6817	2.0845	1.0910	2.2027	3.9639	3.5114	2.3643	3.0600		3.1036	2.5616	2.5680
H10	4.1453	2.6650	2.1506	1.0923	5.1311	4.6831	4.6293	2.4533	3.1036		1.7711	1.7713
H11	4.5081	3.2234	2.1413	1.0955	5.3787	5.3216	4.6426	3.5139	2.5616	1.7711		1.7556
H12	4.5014	3.2244	2.1448	1.0955	5.8477	5.0420	4.6077	3.5198	2.5680	1.7713	1.7556

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	123.431	C1	C2	H8	116.383
C2	C1	Cl5	111.565	C2	C1	H6	112.285
C2	C1	H7	111.995	C2	C3	C4	125.219
C2	C3	H9	118.475	C3	C2	H8	120.185
C3	C4	H10	111.847	C3	C4	H11	110.893
C3	C4	H12	111.174	C4	C3	H9	116.306
Cl5	C1	H6	104.943	Cl5	C1	H7	106.407
H6	C1	H7	109.248	H10	C4	H11	108.097
H10	C4	H12	108.116	H11	C4	H12	106.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.572
2	C	-0.160
3	C	-0.172
4	C	-0.697
5	Cl	-0.096
6	H	0.281
7	H	0.276
8	H	0.218
9	H	0.207
10	H	0.235
11	H	0.241
12	H	0.238

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

	x	y	z	Total
	2.359	1.261	0.122	2.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.138	-2.129	-1.055
y	-2.129	-38.279	-0.899
z	-1.055	-0.899	-37.340

Traceless
	x	y	z
x	-2.328	-2.129	-1.055
y	-2.129	0.460	-0.899
z	-1.055	-0.899	1.868

Polar
3z²-r²	3.737
x²-y²	-1.859
xy	-2.129
xz	-1.055
yz	-0.899

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

	x	y	z
x	12.112	0.347	-0.788
y	0.347	6.523	-0.261
z	-0.788	-0.261	6.627

<r²> (average value of r²) Å²

<r²>	230.470
(<r²>)^1/2	15.181

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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