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 BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-616.717288
Energy at 298.15K	-616.724209
HF Energy	-616.717288
Nuclear repulsion energy	203.072299

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3071	9.69
2	A'	3035	3019	18.69
3	A'	3025	3009	15.65
4	A'	2976	2959	21.03
5	A'	2945	2928	31.52
6	A'	1690	1681	0.76
7	A'	1456	1448	8.38
8	A'	1431	1423	0.65
9	A'	1376	1369	1.22
10	A'	1303	1295	0.55
11	A'	1286	1279	33.54
12	A'	1248	1241	16.76
13	A'	1087	1081	0.17
14	A'	1012	1007	10.60
15	A'	881	876	11.45
16	A'	671	668	19.35
17	A'	559	556	8.07
18	A'	322	320	1.55
19	A'	162	161	0.85
20	A"	3013	2997	7.82
21	A"	2985	2969	21.35
22	A"	1444	1436	4.17
23	A"	1148	1141	2.11
24	A"	1038	1032	0.19
25	A"	970	965	20.66
26	A"	914	909	0.10
27	A"	709	705	0.30
28	A"	236	235	2.95
29	A"	206	205	2.01
30	A"	109	108	1.20

Unscaled Zero Point Vibrational Energy (zpe) 21163.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 21046.8 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 BLYP/6-31G(2df,p)

A	B	C
0.34417	0.05857	0.05101

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	0.303	0.000
C2	0.000	1.025	0.000
C3	1.232	0.501	0.000
C4	2.509	1.302	0.000
Cl5	-1.204	-1.526	0.000
H6	-1.919	0.558	0.889
H7	-1.919	0.558	-0.889
H8	-0.125	2.116	0.000
H9	1.340	-0.588	0.000
H10	2.316	2.386	0.000
H11	3.128	1.064	0.883
H12	3.128	1.064	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5058	2.5613	3.9589	1.8329	1.1010	1.1010	2.1727	2.8061	4.1919	4.5994	4.5994
C2	1.5058		1.3391	2.5245	2.8213	2.1659	2.1659	1.0984	2.0966	2.6865	3.2504	3.2504
C3	2.5613	1.3391		1.5075	3.1697	3.2748	3.2748	2.1097	1.0940	2.1745	2.1657	2.1657
C4	3.9589	2.5245	1.5075		4.6681	4.5776	4.5776	2.7570	2.2226	1.1009	1.1044	1.1044
Cl5	1.8329	2.8213	3.1697	4.6681		2.3757	2.3757	3.7992	2.7116	5.2632	5.1242	5.1242
H6	1.1010	2.1659	3.2748	4.5776	2.3757		1.7777	2.5375	3.5667	4.6980	5.0722	5.3729
H7	1.1010	2.1659	3.2748	4.5776	2.3757	1.7777		2.5375	3.5667	4.6980	5.3729	5.0722
H8	2.1727	1.0984	2.1097	2.7570	3.7992	2.5375	2.5375		3.0752	2.4559	3.5308	3.5308
H9	2.8061	2.0966	1.0940	2.2226	2.7116	3.5667	3.5667	3.0752		3.1301	2.5897	2.5897
H10	4.1919	2.6865	2.1745	1.1009	5.2632	4.6980	4.6980	2.4559	3.1301		1.7851	1.7851
H11	4.5994	3.2504	2.1657	1.1044	5.1242	5.0722	5.3729	3.5308	2.5897	1.7851		1.7668
H12	4.5994	3.2504	2.1657	1.1044	5.1242	5.3729	5.0722	3.5308	2.5897	1.7851	1.7668

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	128.303	C1	C2	H8	112.135
C2	C1	Cl5	114.997	C2	C1	H6	111.428
C2	C1	H7	111.428	C2	C3	C4	124.857
C2	C3	H9	118.672	C3	C2	H8	119.562
C3	C4	H10	112.008	C3	C4	H11	111.090
C3	C4	H12	111.090	C4	C3	H9	116.471
Cl5	C1	H6	105.407	Cl5	C1	H7	105.407
H6	C1	H7	107.665	H10	C4	H11	108.086
H10	C4	H12	108.086	H11	C4	H12	106.242

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	C	-0.022
3	C	0.026
4	C	-0.396
5	Cl	-0.191
6	H	0.140
7	H	0.140
8	H	0.070
9	H	0.092
10	H	0.104
11	H	0.116
12	H	0.116

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

	x	y	z	Total
	0.355	1.979	0.000	2.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.540	-2.556	0.000
y	-2.556	-38.555	0.000
z	0.000	0.000	-38.881

Traceless
	x	y	z
x	3.178	-2.556	0.000
y	-2.556	-1.345	0.000
z	0.000	0.000	-1.833

Polar
3z²-r²	-3.667
x²-y²	3.015
xy	-2.556
xz	0.000
yz	0.000

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

	x	y	z
x	10.787	0.764	0.000
y	0.764	9.110	0.000
z	0.000	0.000	5.653

<r²> (average value of r²) Å²

<r²>	214.333
(<r²>)^1/2	14.640

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-616.720487
Energy at 298.15K	-616.727372
HF Energy	-616.720487
Nuclear repulsion energy	198.866143

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3064	22.81
2	A	3063	3047	1.81
3	A	3052	3035	26.08
4	A	3031	3014	4.95
5	A	3008	2991	15.22
6	A	2986	2969	18.36
7	A	2945	2929	26.09
8	A	1668	1659	17.28
9	A	1453	1445	11.08
10	A	1442	1434	2.04
11	A	1442	1434	4.52
12	A	1373	1365	1.12
13	A	1307	1300	1.80
14	A	1300	1293	0.41
15	A	1224	1217	47.68
16	A	1161	1154	5.00
17	A	1079	1073	0.58
18	A	1060	1054	3.39
19	A	1036	1030	0.93
20	A	980	975	19.50
21	A	926	920	9.38
22	A	859	854	4.80
23	A	778	774	7.88
24	A	616	613	77.25
25	A	481	478	1.46
26	A	333	332	8.25
27	A	269	268	1.63
28	A	212	211	1.14
29	A	153	152	2.79
30	A	90	90	0.31

Unscaled Zero Point Vibrational Energy (zpe) 21202.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 21086.1 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 BLYP/6-31G(2df,p)

A	B	C
0.46653	0.04816	0.04634

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	0.861	0.066
C2	0.531	0.239	0.455
C3	1.608	0.200	-0.348
C4	2.943	-0.395	0.010
Cl5	-2.119	-0.419	-0.082
H6	-1.154	1.560	0.820
H7	-0.725	1.355	-0.912
H8	0.575	-0.202	1.456
H9	1.530	0.638	-1.351
H10	2.944	-0.817	1.027
H11	3.219	-1.198	-0.696
H12	3.746	0.360	-0.051

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4921	2.5006	3.9187	1.8667	1.0977	1.0968	2.2061	2.7096	4.1855	4.5521	4.5439
C2	1.4921		1.3438	2.5334	2.7824	2.1719	2.1660	1.0949	2.1025	2.6951	3.2583	3.2573
C3	2.5006	1.3438		1.5057	3.7866	3.2921	2.6629	2.1177	1.0972	2.1705	2.1618	2.1655
C4	3.9187	2.5334	1.5057		5.0627	4.6111	4.1675	2.7814	2.2178	1.1002	1.1044	1.1044
Cl5	1.8667	2.7824	3.7866	5.0627		2.3796	2.4040	3.1094	4.0053	5.1979	5.4293	5.9167
H6	1.0977	2.1719	3.2921	4.6111	2.3796		1.7958	2.5494	3.5731	4.7416	5.3877	5.1194
H7	1.0968	2.1660	2.6629	4.1675	2.4040	1.7958		3.1181	2.4066	4.6835	4.7032	4.6609
H8	2.2061	1.0949	2.1177	2.7814	3.1094	2.5494	3.1181		3.0824	2.4849	3.5520	3.5561
H9	2.7096	2.1025	1.0972	2.2178	4.0053	3.5731	2.4066	3.0824		3.1258	2.5794	2.5847
H10	4.1855	2.6951	2.1705	1.1002	5.1979	4.7416	4.6835	2.4849	3.1258		1.7859	1.7861
H11	4.5521	3.2583	2.1618	1.1044	5.4293	5.3877	4.7032	3.5520	2.5794	1.7859		1.7670
H12	4.5439	3.2573	2.1655	1.1044	5.9167	5.1194	4.6609	3.5561	2.5847	1.7861	1.7670

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	123.631	C1	C2	H8	116.177
C2	C1	Cl5	111.377	C2	C1	H6	113.113
C2	C1	H7	112.687	C2	C3	C4	125.423
C2	C3	H9	118.588	C3	C2	H8	120.191
C3	C4	H10	111.851	C3	C4	H11	110.899
C3	C4	H12	111.197	C4	C3	H9	115.988
Cl5	C1	H6	103.733	Cl5	C1	H7	105.463
H6	C1	H7	109.838	H10	C4	H11	108.200
H10	C4	H12	108.220	H11	C4	H12	106.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	C	0.018
3	C	0.019
4	C	-0.394
5	Cl	-0.203
6	H	0.137
7	H	0.130
8	H	0.076
9	H	0.069
10	H	0.111
11	H	0.121
12	H	0.117

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

	x	y	z	Total
	2.391	1.234	0.088	2.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.629	-2.036	-0.841
y	-2.036	-37.553	-0.509
z	-0.841	-0.509	-36.968

Traceless
	x	y	z
x	-2.368	-2.036	-0.841
y	-2.036	0.746	-0.509
z	-0.841	-0.509	1.622

Polar
3z²-r²	3.245
x²-y²	-2.076
xy	-2.036
xz	-0.841
yz	-0.509

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

	x	y	z
x	12.980	0.029	-0.740
y	0.029	6.748	-0.260
z	-0.740	-0.260	7.129

<r²> (average value of r²) Å²

<r²>	235.387
(<r²>)^1/2	15.342

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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