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/3-21G

	hartrees
Energy at 0K	-613.336302
Energy at 298.15K	-613.343232
HF Energy	-613.336302
Nuclear repulsion energy	202.178076

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3076	4.37
2	A'	3056	3028	8.11
3	A'	3055	3027	11.44
4	A'	3023	2995	11.82
5	A'	2969	2942	19.82
6	A'	1702	1686	1.15
7	A'	1510	1496	15.55
8	A'	1470	1456	2.81
9	A'	1415	1402	5.64
10	A'	1327	1315	0.40
11	A'	1306	1294	11.20
12	A'	1253	1242	18.62
13	A'	1102	1092	2.56
14	A'	1032	1023	12.85
15	A'	902	894	14.22
16	A'	662	656	18.08
17	A'	548	543	11.46
18	A'	330	327	1.33
19	A'	175	174	1.43
20	A"	3078	3050	4.23
21	A"	3021	2993	14.86
22	A"	1501	1487	10.02
23	A"	1172	1162	0.96
24	A"	1068	1058	1.50
25	A"	970	961	49.49
26	A"	896	888	1.55
27	A"	714	708	1.05
28	A"	232	229	6.47
29	A"	198	196	2.40
30	A"	99	98	1.82

Unscaled Zero Point Vibrational Energy (zpe) 21444.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 21249.2 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/3-21G

A	B	C
0.31966	0.05984	0.05140

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

Geometric Data calculated at PBEPBEultrafine/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	1.062	0.000
C3	1.207	0.479	0.000
C4	2.515	1.234	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	1.262	-0.616	0.000
H10	2.350	2.326	0.000
H11	3.118	0.971	0.890
H12	3.118	0.971	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5008	2.5446	3.9444	1.9063	1.1016	1.1016	2.1800	2.7802	4.1694	4.5797	4.5797
C2	1.5008		1.3405	2.5207	2.8472	2.1758	2.1758	1.1005	2.0994	2.6687	3.2435	3.2435
C3	2.5446	1.3405		1.5098	3.1249	3.2629	3.2629	2.1171	1.0965	2.1716	2.1640	2.1640
C4	3.9444	2.5207	1.5098		4.6197	4.5753	4.5753	2.7554	2.2345	1.1035	1.1067	1.1067
Cl5	1.9063	2.8472	3.1249	4.6197		2.4243	2.4243	3.8474	2.6155	5.2310	5.0577	5.0577
H6	1.1016	2.1758	3.2629	4.5753	2.4243		1.8037	2.5774	3.5300	4.6981	5.0573	5.3652
H7	1.1016	2.1758	3.2629	4.5753	2.4243	1.8037		2.5774	3.5300	4.6981	5.3652	5.0573
H8	2.1800	1.1005	2.1171	2.7554	3.8474	2.5774	2.5774		3.0830	2.4370	3.5263	3.5263
H9	2.7802	2.0994	1.0965	2.2345	2.6155	3.5300	3.5300	3.0830		3.1365	2.5987	2.5987
H10	4.1694	2.6687	2.1716	1.1035	5.2310	4.6981	4.6981	2.4370	3.1365		1.7932	1.7932
H11	4.5797	3.2435	2.1640	1.1067	5.0577	5.0573	5.3652	3.5263	2.5987	1.7932		1.7795
H12	4.5797	3.2435	2.1640	1.1067	5.0577	5.3652	5.0573	3.5263	2.5987	1.7932	1.7795

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	127.065	C1	C2	H8	112.965
C2	C1	Cl5	112.829	C2	C1	H6	112.551
C2	C1	H7	112.551	C2	C3	C4	124.229
C2	C3	H9	118.615	C3	C2	H8	119.969
C3	C4	H10	111.453	C3	C4	H11	110.653
C3	C4	H12	110.653	C4	C3	H9	117.156
Cl5	C1	H6	104.195	Cl5	C1	H7	104.195
H6	C1	H7	109.899	H10	C4	H11	108.456
H10	C4	H12	108.456	H11	C4	H12	107.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	2.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.907	-2.902	0.000
y	-2.902	-38.939	0.000
z	0.000	0.000	-39.716

Traceless
	x	y	z
x	4.421	-2.902	0.000
y	-2.902	-1.628	0.000
z	0.000	0.000	-2.793

Polar
3z²-r²	-5.587
x²-y²	4.032
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	9.349	0.441	0.000
y	0.441	8.384	0.000
z	0.000	0.000	4.185

<r²> (average value of r²) Å²

<r²>	213.027
(<r²>)^1/2	14.595

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-613.339376
Energy at 298.15K	-613.346272
HF Energy	-613.339376
Nuclear repulsion energy	197.351073

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3105	6.04
2	A	3101	3073	8.86
3	A	3077	3049	19.07
4	A	3057	3029	3.17
5	A	3055	3028	6.64
6	A	3020	2992	11.64
7	A	2970	2943	13.61
8	A	1673	1658	23.89
9	A	1505	1491	19.25
10	A	1498	1484	12.36
11	A	1481	1468	6.30
12	A	1413	1400	8.45
13	A	1337	1325	0.98
14	A	1325	1313	0.06
15	A	1222	1211	30.09
16	A	1184	1173	8.90
17	A	1094	1085	1.41
18	A	1077	1067	9.24
19	A	1062	1053	2.37
20	A	977	968	40.77
21	A	936	928	18.97
22	A	856	848	4.79
23	A	789	781	6.69
24	A	590	584	88.60
25	A	494	489	2.57
26	A	331	328	10.93
27	A	277	275	2.53
28	A	204	202	2.09
29	A	152	150	3.13
30	A	87	87	0.64

Unscaled Zero Point Vibrational Energy (zpe) 21487.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 21292.2 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/3-21G

A	B	C
0.42879	0.04840	0.04623

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.737	0.923	0.031
C2	0.541	0.301	0.452
C3	1.603	0.180	-0.368
C4	2.925	-0.426	0.029
Cl5	-2.121	-0.446	-0.064
H6	-1.157	1.629	0.760
H7	-0.708	1.350	-0.980
H8	0.591	-0.069	1.483
H9	1.522	0.544	-1.402
H10	2.909	-0.768	1.077
H11	3.165	-1.290	-0.620
H12	3.746	0.307	-0.091

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4825	2.4876	3.9029	1.9492	1.0980	1.0981	2.2038	2.7024	4.1531	4.5329	4.5271
C2	1.4825		1.3475	2.5285	2.8123	2.1779	2.1707	1.0962	2.1121	2.6723	3.2504	3.2513
C3	2.4876	1.3475		1.5075	3.7888	3.3154	2.6617	2.1240	1.0992	2.1661	2.1596	2.1646
C4	3.9029	2.5285	1.5075		5.0474	4.6287	4.1679	2.7730	2.2261	1.1028	1.1069	1.1068
Cl5	1.9492	2.8123	3.7888	5.0474		2.4317	2.4621	3.1456	4.0054	5.1682	5.3817	5.9156
H6	1.0980	2.1779	3.3154	4.6287	2.4317		1.8187	2.5423	3.6101	4.7310	5.3950	5.1495
H7	1.0981	2.1707	2.6617	4.1679	2.4621	1.8187		3.1255	2.4087	4.6691	4.7008	4.6603
H8	2.2038	1.0962	2.1240	2.7730	3.1456	2.5423	3.1255		3.0928	2.4546	3.5407	3.5456
H9	2.7024	2.1121	1.0992	2.2261	4.0054	3.6101	2.4087	3.0928		3.1289	2.5830	2.5925
H10	4.1531	2.6723	2.1661	1.1028	5.1682	4.7310	4.6691	2.4546	3.1289		1.7938	1.7945
H11	4.5329	3.2504	2.1596	1.1069	5.3817	5.3950	4.7008	3.5407	2.5830	1.7938		1.7799
H12	4.5271	3.2513	2.1646	1.1068	5.9156	5.1495	4.6603	3.5456	2.5925	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	122.979	C1	C2	H8	116.642
C2	C1	Cl5	109.319	C2	C1	H6	114.302
C2	C1	H7	113.695	C2	C3	C4	124.564
C2	C3	H9	119.011	C3	C2	H8	120.379
C3	C4	H10	111.218	C3	C4	H11	110.455
C3	C4	H12	110.851	C4	C3	H9	116.425
Cl5	C1	H6	102.246	Cl5	C1	H7	104.288
H6	C1	H7	111.812	H10	C4	H11	108.544
H10	C4	H12	108.608	H11	C4	H12	107.035

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	0.213
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
	2.948	1.526	0.033	3.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.073	-3.125	-0.938
y	-3.125	-38.178	-0.729
z	-0.938	-0.729	-36.729

Traceless
	x	y	z
x	-2.620	-3.125	-0.938
y	-3.125	0.223	-0.729
z	-0.938	-0.729	2.397

Polar
3z²-r²	4.794
x²-y²	-1.895
xy	-3.125
xz	-0.938
yz	-0.729

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

	x	y	z
x	12.123	0.283	-0.806
y	0.283	5.623	-0.215
z	-0.806	-0.215	5.921

<r²> (average value of r²) Å²

<r²>	236.046
(<r²>)^1/2	15.364

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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