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/cc-pVDZ

	hartrees
Energy at 0K	-616.419228
Energy at 298.15K	-616.426194
HF Energy	-616.419228
Nuclear repulsion energy	203.920772

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3074	8.32
2	A'	3054	3036	20.00
3	A'	3053	3036	5.53
4	A'	2982	2965	21.07
5	A'	2958	2941	29.07
6	A'	1712	1702	0.64
7	A'	1412	1404	11.96
8	A'	1391	1383	1.54
9	A'	1345	1337	1.45
10	A'	1273	1266	0.05
11	A'	1255	1247	30.73
12	A'	1238	1231	9.45
13	A'	1100	1094	1.17
14	A'	1022	1016	13.72
15	A'	887	882	11.95
16	A'	697	693	20.19
17	A'	571	567	5.01
18	A'	327	325	1.22
19	A'	165	164	0.82
20	A"	3028	3011	5.54
21	A"	3019	3001	14.65
22	A"	1399	1391	6.53
23	A"	1138	1131	1.81
24	A"	1014	1008	0.02
25	A"	953	947	26.49
26	A"	899	894	0.07
27	A"	700	696	0.47
28	A"	238	237	3.11
29	A"	207	206	3.44
30	A"	123	122	1.10

Unscaled Zero Point Vibrational Energy (zpe) 21125.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 21002.7 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/cc-pVDZ

A	B	C
0.34362	0.05951	0.05172

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.309	0.000
C2	0.000	1.025	0.000
C3	1.229	0.481	0.000
C4	2.511	1.259	0.000
Cl5	-1.206	-1.499	0.000
H6	-1.918	0.578	0.894
H7	-1.918	0.578	-0.894
H8	-0.108	2.126	0.000
H9	1.309	-0.619	0.000
H10	2.336	2.353	0.000
H11	3.131	1.008	0.888
H12	3.131	1.008	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4999	2.5532	3.9453	1.8114	1.1099	1.1099	2.1830	2.7864	4.1871	4.5902	4.5902
C2	1.4999		1.3442	2.5222	2.7970	2.1632	2.1632	1.1067	2.1018	2.6875	3.2544	3.2544
C3	2.5532	1.3442		1.4992	3.1387	3.2737	3.2737	2.1203	1.1037	2.1746	2.1638	2.1638
C4	3.9453	2.5222	1.4992		4.6283	4.5701	4.5701	2.7596	2.2299	1.1083	1.1115	1.1115
Cl5	1.8114	2.7970	3.1387	4.6283		2.3705	2.3705	3.7876	2.6643	5.2330	5.0873	5.0873
H6	1.1099	2.1632	3.2737	4.5701	2.3705		1.7881	2.5443	3.5566	4.6961	5.0676	5.3718
H7	1.1099	2.1632	3.2737	4.5701	2.3705	1.7881		2.5443	3.5566	4.6961	5.3718	5.0676
H8	2.1830	1.1067	2.1203	2.7596	3.7876	2.5443	2.5443		3.0901	2.4552	3.5400	3.5400
H9	2.7864	2.1018	1.1037	2.2299	2.6643	3.5566	3.5566	3.0901		3.1450	2.5993	2.5993
H10	4.1871	2.6875	2.1746	1.1083	5.2330	4.6961	4.6961	2.4552	3.1450		1.7969	1.7969
H11	4.5902	3.2544	2.1638	1.1115	5.0873	5.0676	5.3718	3.5400	2.5993	1.7969		1.7763
H12	4.5902	3.2544	2.1638	1.1115	5.0873	5.3718	5.0676	3.5400	2.5993	1.7969	1.7763

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	127.640	C1	C2	H8	112.888
C2	C1	Cl5	114.956	C2	C1	H6	111.088
C2	C1	H7	111.088	C2	C3	C4	124.914
C2	C3	H9	117.998	C3	C2	H8	119.472
C3	C4	H10	112.148	C3	C4	H11	111.084
C3	C4	H12	111.084	C4	C3	H9	117.088
Cl5	C1	H6	105.970	Cl5	C1	H7	105.970
H6	C1	H7	107.314	H10	C4	H11	108.095
H10	C4	H12	108.095	H11	C4	H12	106.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.047
2	C	-0.049
3	C	-0.063
4	C	-0.014
5	Cl	-0.129
6	H	0.089
7	H	0.089
8	H	-0.006
9	H	0.002
10	H	0.027
11	H	0.050
12	H	0.050

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

	x	y	z	Total
	0.310	1.803	0.000	1.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.279	-2.315	0.000
y	-2.315	-38.317	0.000
z	0.000	0.000	-39.186

Traceless
	x	y	z
x	3.473	-2.315	0.000
y	-2.315	-1.085	0.000
z	0.000	0.000	-2.388

Polar
3z²-r²	-4.776
x²-y²	3.038
xy	-2.315
xz	0.000
yz	0.000

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

	x	y	z
x	10.806	0.569	0.000
y	0.569	9.024	0.000
z	0.000	0.000	5.202

<r²> (average value of r²) Å²

<r²>	211.960
(<r²>)^1/2	14.559

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-616.421076
Energy at 298.15K	-616.427970
HF Energy	-616.421076
Nuclear repulsion energy	199.450565

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3069	19.41
2	A	3070	3053	3.60
3	A	3068	3051	22.02
4	A	3052	3034	1.80
5	A	3018	3000	11.49
6	A	3007	2990	16.15
7	A	2958	2941	23.47
8	A	1692	1682	16.86
9	A	1410	1402	15.70
10	A	1401	1393	2.36
11	A	1397	1389	7.95
12	A	1341	1334	1.34
13	A	1276	1268	1.11
14	A	1271	1264	1.56
15	A	1200	1194	38.01
16	A	1155	1148	3.85
17	A	1088	1081	1.64
18	A	1072	1066	0.40
19	A	1011	1005	0.31
20	A	960	954	25.52
21	A	911	906	15.16
22	A	856	851	3.67
23	A	770	766	10.10
24	A	654	650	65.92
25	A	479	476	1.46
26	A	341	339	6.21
27	A	268	267	1.99
28	A	212	211	1.38
29	A	154	153	2.71
30	A	87	87	0.27

Unscaled Zero Point Vibrational Energy (zpe) 21133.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 21011.3 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/cc-pVDZ

A	B	C
0.47701	0.04836	0.04662

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.841	0.092
C2	0.521	0.203	0.458
C3	1.610	0.218	-0.338
C4	2.938	-0.387	-0.001
Cl5	-2.112	-0.408	-0.096
H6	-1.146	1.528	0.877
H7	-0.718	1.380	-0.872
H8	0.563	-0.301	1.439
H9	1.531	0.718	-1.321
H10	2.932	-0.871	0.995
H11	3.229	-1.150	-0.756
H12	3.743	0.378	-0.011

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4892	2.5010	3.9105	1.8398	1.1072	1.1063	2.2149	2.7068	4.1806	4.5498	4.5419
C2	1.4892		1.3484	2.5294	2.7593	2.1703	2.1653	1.1041	2.1096	2.6931	3.2607	3.2605
C3	2.5010	1.3484		1.4976	3.7819	3.2841	2.6556	2.1266	1.1062	2.1704	2.1601	2.1642
C4	3.9105	2.5294	1.4976		5.0505	4.5951	4.1523	2.7784	2.2233	1.1077	1.1115	1.1115
Cl5	1.8398	2.7593	3.7819	5.0505		2.3716	2.3966	3.0862	4.0053	5.1810	5.4320	5.9084
H6	1.1072	2.1703	3.2841	4.5951	2.3716		1.8067	2.5654	3.5574	4.7325	5.3825	5.1005
H7	1.1063	2.1653	2.6556	4.1523	2.3966	1.8067		3.1318	2.3867	4.6767	4.6887	4.6523
H8	2.2149	1.1041	2.1266	2.7784	3.0862	2.5654	3.1318		3.0978	2.4762	3.5557	3.5603
H9	2.7068	2.1096	1.1062	2.2233	4.0053	3.5574	2.3867	3.0978		3.1391	2.5865	2.5936
H10	4.1806	2.6931	2.1704	1.1077	5.1810	4.7325	4.6767	2.4762	3.1391		1.7978	1.7978
H11	4.5498	3.2607	2.1601	1.1115	5.4320	5.3825	4.6887	3.5557	2.5865	1.7978		1.7763
H12	4.5419	3.2605	2.1642	1.1115	5.9084	5.1005	4.6523	3.5603	2.5936	1.7978	1.7763

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	123.542	C1	C2	H8	116.532
C2	C1	Cl5	111.535	C2	C1	H6	112.583
C2	C1	H7	112.231	C2	C3	C4	125.356
C2	C3	H9	118.177	C3	C2	H8	119.926
C3	C4	H10	111.965	C3	C4	H11	110.905
C3	C4	H12	111.233	C4	C3	H9	116.467
Cl5	C1	H6	104.412	Cl5	C1	H7	106.190
H6	C1	H7	109.418	H10	C4	H11	108.210
H10	C4	H12	108.213	H11	C4	H12	106.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	C	0.003
3	C	-0.067
4	C	-0.017
5	Cl	-0.145
6	H	0.087
7	H	0.070
8	H	-0.004
9	H	-0.006
10	H	0.035
11	H	0.055
12	H	0.052

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

	x	y	z	Total
	2.221	1.106	0.102	2.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.969	-1.937	-0.970
y	-1.937	-37.767	-0.651
z	-0.970	-0.651	-37.131

Traceless
	x	y	z
x	-1.520	-1.937	-0.970
y	-1.937	0.283	-0.651
z	-0.970	-0.651	1.237

Polar
3z²-r²	2.474
x²-y²	-1.202
xy	-1.937
xz	-0.970
yz	-0.651

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

	x	y	z
x	12.660	0.048	-0.767
y	0.048	6.540	-0.388
z	-0.767	-0.388	6.856

<r²> (average value of r²) Å²

<r²>	234.234
(<r²>)^1/2	15.305

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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