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 B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-616.902296
Energy at 298.15K	-616.909357
HF Energy	-616.902296
Nuclear repulsion energy	204.709913

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3042	7.42
2	A'	3110	2996	15.91
3	A'	3097	2983	17.49
4	A'	3064	2952	18.06
5	A'	3020	2909	28.99
6	A'	1748	1684	0.96
7	A'	1497	1442	14.11
8	A'	1478	1424	2.55
9	A'	1421	1369	3.03
10	A'	1343	1294	3.22
11	A'	1332	1283	29.69
12	A'	1300	1252	10.81
13	A'	1121	1080	0.23
14	A'	1046	1007	11.61
15	A'	913	879	10.85
16	A'	699	673	21.26
17	A'	580	559	8.09
18	A'	336	323	1.44
19	A'	170	164	0.87
20	A"	3106	2992	5.41
21	A"	3063	2951	19.19
22	A"	1484	1430	8.31
23	A"	1195	1151	3.52
24	A"	1076	1037	1.16
25	A"	994	958	39.63
26	A"	950	915	0.35
27	A"	739	712	0.52
28	A"	239	230	4.87
29	A"	204	196	2.22
30	A"	110	106	1.22

Unscaled Zero Point Vibrational Energy (zpe) 21793.8 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 20996.2 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 B3LYPultrafine/TZVP

A	B	C
0.34882	0.05958	0.05186

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	0.302	0.000
C2	0.000	1.019	0.000
C3	1.220	0.496	0.000
C4	2.489	1.291	0.000
Cl5	-1.193	-1.515	0.000
H6	-1.898	0.559	0.882
H7	-1.898	0.559	-0.882
H8	-0.118	2.103	0.000
H9	1.323	-0.584	0.000
H10	2.297	2.365	0.000
H11	3.098	1.053	0.877
H12	3.098	1.053	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4951	2.5385	3.9269	1.8206	1.0901	1.0901	2.1604	2.7792	4.1566	4.5585	4.5585
C2	1.4951		1.3270	2.5036	2.8014	2.1431	2.1431	1.0896	2.0789	2.6619	3.2202	3.2202
C3	2.5385	1.3270		1.4973	3.1413	3.2406	3.2406	2.0904	1.0857	2.1570	2.1469	2.1469
C4	3.9269	2.5036	1.4973		4.6293	4.5342	4.5342	2.7306	2.2081	1.0914	1.0942	1.0942
Cl5	1.8206	2.8014	3.1413	4.6293		2.3612	2.3612	3.7741	2.6826	5.2189	5.0777	5.0777
H6	1.0901	2.1431	3.2406	4.5342	2.3612		1.7643	2.5159	3.5295	4.6516	5.0207	5.3200
H7	1.0901	2.1431	3.2406	4.5342	2.3612	1.7643		2.5159	3.5295	4.6516	5.3200	5.0207
H8	2.1604	1.0896	2.0904	2.7306	3.7741	2.5159	2.5159		3.0490	2.4292	3.4952	3.4952
H9	2.7792	2.0789	1.0857	2.2081	2.6826	3.5295	3.5295	3.0490		3.1062	2.5699	2.5699
H10	4.1566	2.6619	2.1570	1.0914	5.2189	4.6516	4.6516	2.4292	3.1062		1.7700	1.7700
H11	4.5585	3.2202	2.1469	1.0942	5.0777	5.0207	5.3200	3.4952	2.5699	1.7700		1.7546
H12	4.5585	3.2202	2.1469	1.0942	5.0777	5.3200	5.0207	3.4952	2.5699	1.7700	1.7546

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	128.094	C1	C2	H8	112.463
C2	C1	Cl5	114.969	C2	C1	H6	111.029
C2	C1	H7	111.029	C2	C3	C4	124.746
C2	C3	H9	118.663	C3	C2	H8	119.443
C3	C4	H10	111.904	C3	C4	H11	110.916
C3	C4	H12	110.916	C4	C3	H9	116.592
Cl5	C1	H6	105.674	Cl5	C1	H7	105.674
H6	C1	H7	108.048	H10	C4	H11	108.154
H10	C4	H12	108.154	H11	C4	H12	106.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.207
3	C	-0.034
4	C	-0.388
5	Cl	-0.144
6	H	0.155
7	H	0.155
8	H	0.131
9	H	0.140
10	H	0.122
11	H	0.127
12	H	0.127

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

	x	y	z	Total
	0.315	2.017	0.000	2.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.033	-2.662	0.000
y	-2.662	-39.058	0.000
z	0.000	0.000	-39.850

Traceless
	x	y	z
x	3.422	-2.662	0.000
y	-2.662	-1.116	0.000
z	0.000	0.000	-2.305

Polar
3z²-r²	-4.610
x²-y²	3.025
xy	-2.662
xz	0.000
yz	0.000

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

	x	y	z
x	10.924	0.448	0.000
y	0.448	9.282	0.000
z	0.000	0.000	6.142

<r²> (average value of r²) Å²

<r²>	211.563
(<r²>)^1/2	14.545

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-616.905123
Energy at 298.15K	-616.912159
HF Energy	-616.905123
Nuclear repulsion energy	200.454085

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3042	16.58
2	A	3141	3026	5.10
3	A	3124	3010	22.25
4	A	3101	2988	6.44
5	A	3091	2978	15.32
6	A	3064	2952	16.87
7	A	3021	2910	24.08
8	A	1729	1666	15.35
9	A	1495	1440	16.80
10	A	1488	1434	3.46
11	A	1483	1429	9.70
12	A	1420	1368	2.61
13	A	1350	1301	3.43
14	A	1340	1291	0.69
15	A	1281	1234	43.61
16	A	1204	1160	4.23
17	A	1122	1080	0.91
18	A	1091	1051	2.84
19	A	1074	1034	1.28
20	A	1002	965	41.25
21	A	957	922	10.48
22	A	890	858	3.60
23	A	808	778	8.98
24	A	655	631	73.80
25	A	498	479	1.77
26	A	348	335	5.99
27	A	281	270	2.08
28	A	210	203	1.45
29	A	158	152	2.56
30	A	90	86	0.38

Unscaled Zero Point Vibrational Energy (zpe) 21835.6 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 21036.4 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 B3LYPultrafine/TZVP

A	B	C
0.47973	0.04877	0.04696

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.762	0.847	0.082
C2	0.528	0.215	0.451
C3	1.599	0.213	-0.339
C4	2.924	-0.392	0.003
Cl5	-2.107	-0.409	-0.089
H6	-1.128	1.528	0.847
H7	-0.712	1.360	-0.874
H8	0.570	-0.260	1.427
H9	1.525	0.683	-1.318
H10	2.916	-0.846	0.995
H11	3.199	-1.162	-0.724
H12	3.718	0.361	-0.022

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4833	2.4813	3.8893	1.8482	1.0876	1.0867	2.1929	2.6869	4.1500	4.5138	4.5074
C2	1.4833		1.3311	2.5115	2.7617	2.1502	2.1463	1.0864	2.0839	2.6683	3.2262	3.2278
C3	2.4813	1.3311		1.4956	3.7669	3.2519	2.6356	2.0984	1.0885	2.1524	2.1437	2.1472
C4	3.8893	2.5115	1.4956		5.0323	4.5620	4.1304	2.7542	2.2039	1.0909	1.0943	1.0942
Cl5	1.8482	2.7617	3.7669	5.0323		2.3637	2.3860	3.0804	3.9874	5.1570	5.3972	5.8763
H6	1.0876	2.1502	3.2519	4.5620	2.3637		1.7790	2.5330	3.5271	4.6908	5.3313	5.0592
H7	1.0867	2.1463	2.6356	4.1304	2.3860	1.7790		3.0929	2.3793	4.6390	4.6561	4.6205
H8	2.1929	1.0864	2.0984	2.7542	3.0804	2.5330	3.0929		3.0558	2.4557	3.5144	3.5206
H9	2.6869	2.0839	1.0885	2.2039	3.9874	3.5271	2.3793	3.0558		3.1017	2.5607	2.5673
H10	4.1500	2.6683	2.1524	1.0909	5.1570	4.6908	4.6390	2.4557	3.1017		1.7705	1.7708
H11	4.5138	3.2262	2.1437	1.0943	5.3972	5.3313	4.6561	3.5144	2.5607	1.7705		1.7551
H12	4.5074	3.2278	2.1472	1.0942	5.8763	5.0592	4.6205	3.5206	2.5673	1.7708	1.7551

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	123.583	C1	C2	H8	116.305
C2	C1	Cl5	111.516	C2	C1	H6	112.602
C2	C1	H7	112.336	C2	C3	C4	125.268
C2	C3	H9	118.572	C3	C2	H8	120.111
C3	C4	H10	111.685	C3	C4	H11	110.777
C3	C4	H12	111.060	C4	C3	H9	116.160
Cl5	C1	H6	104.237	Cl5	C1	H7	105.839
H6	C1	H7	109.803	H10	C4	H11	108.231
H10	C4	H12	108.262	H11	C4	H12	106.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.098
3	C	-0.092
4	C	-0.381
5	Cl	-0.157
6	H	0.160
7	H	0.158
8	H	0.137
9	H	0.129
10	H	0.128
11	H	0.131
12	H	0.128

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

	x	y	z	Total
	2.336	1.237	0.084	2.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.383	-2.152	-0.967
y	-2.152	-38.345	-0.770
z	-0.967	-0.770	-37.474

Traceless
	x	y	z
x	-2.474	-2.152	-0.967
y	-2.152	0.583	-0.770
z	-0.967	-0.770	1.891

Polar
3z²-r²	3.782
x²-y²	-2.038
xy	-2.152
xz	-0.967
yz	-0.770

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

	x	y	z
x	12.834	0.302	-0.844
y	0.302	7.240	-0.111
z	-0.844	-0.111	7.324

<r²> (average value of r²) Å²

<r²>	232.869
(<r²>)^1/2	15.260

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

using model chemistry: B3LYPultrafine/TZVP

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: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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