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 LSDA/cc-pVTZ

	hartrees
Energy at 0K	-614.880181
Energy at 298.15K	-614.887276
HF Energy	-614.880181
Nuclear repulsion energy	207.945913

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3033	5.76
2	A'	3043	3010	0.53
3	A'	3040	3007	14.21
4	A'	2977	2944	12.38
5	A'	2955	2923	18.47
6	A'	1734	1715	0.74
7	A'	1413	1397	17.29
8	A'	1390	1375	6.19
9	A'	1343	1328	7.79
10	A'	1270	1256	0.18
11	A'	1253	1240	15.43
12	A'	1245	1231	8.98
13	A'	1120	1108	2.49
14	A'	1033	1022	14.76
15	A'	896	886	13.07
16	A'	727	719	17.28
17	A'	584	577	2.56
18	A'	334	330	1.01
19	A'	176	174	0.72
20	A"	3017	2984	0.52
21	A"	3015	2982	6.97
22	A"	1397	1382	9.62
23	A"	1140	1128	1.86
24	A"	1020	1009	0.10
25	A"	949	939	36.87
26	A"	909	899	0.51
27	A"	710	702	0.58
28	A"	249	246	3.36
29	A"	214	212	4.53
30	A"	143	142	0.91

Unscaled Zero Point Vibrational Energy (zpe) 21179.7 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 20948.8 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 LSDA/cc-pVTZ

A	B	C
0.34809	0.06288	0.05434

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.302	0.325	0.000
C2	0.000	1.015	0.000
C3	1.196	0.447	0.000
C4	2.475	1.181	0.000
Cl5	-1.180	-1.446	0.000
H6	-1.896	0.597	0.886
H7	-1.896	0.597	-0.886
H8	-0.076	2.111	0.000
H9	1.235	-0.649	0.000
H10	2.319	2.269	0.000
H11	3.084	0.922	0.880
H12	3.084	0.922	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4734	2.5008	3.8722	1.7749	1.1009	1.1009	2.1665	2.7178	4.1096	4.5134	4.5134
C2	1.4734		1.3241	2.4801	2.7292	2.1341	2.1341	1.0986	2.0728	2.6363	3.2089	3.2089
C3	2.5008	1.3241		1.4743	3.0380	3.2198	3.2198	2.0944	1.0970	2.1405	2.1369	2.1369
C4	3.8722	2.4801	1.4743		4.5010	4.4974	4.4974	2.7144	2.2105	1.0994	1.1017	1.1017
Cl5	1.7749	2.7292	3.0380	4.5010		2.3386	2.3386	3.7244	2.5436	5.1035	4.9567	4.9567
H6	1.1009	2.1341	3.2198	4.4974	2.3386		1.7722	2.5281	3.4846	4.6201	4.9909	5.2942
H7	1.1009	2.1341	3.2198	4.4974	2.3386	1.7722		2.5281	3.4846	4.6201	5.2942	4.9909
H8	2.1665	1.0986	2.0944	2.7144	3.7244	2.5281	2.5281		3.0559	2.3996	3.4893	3.4893
H9	2.7178	2.0728	1.0970	2.2105	2.5436	3.4846	3.4846	3.0559		3.1133	2.5812	2.5812
H10	4.1096	2.6363	2.1405	1.0994	5.1035	4.6201	4.6201	2.3996	3.1133		1.7824	1.7824
H11	4.5134	3.2089	2.1369	1.1017	4.9567	4.9909	5.2942	3.4893	2.5812	1.7824		1.7601
H12	4.5134	3.2089	2.1369	1.1017	4.9567	5.2942	4.9909	3.4893	2.5812	1.7824	1.7601

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	126.666	C1	C2	H8	113.979
C2	C1	Cl5	114.002	C2	C1	H6	111.169
C2	C1	H7	111.169	C2	C3	C4	124.728
C2	C3	H9	117.462	C3	C2	H8	119.355
C3	C4	H10	111.718	C3	C4	H11	111.279
C3	C4	H12	111.279	C4	C3	H9	117.810
Cl5	C1	H6	106.453	Cl5	C1	H7	106.453
H6	C1	H7	107.207	H10	C4	H11	108.146
H10	C4	H12	108.146	H11	C4	H12	106.034

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.135
2	C	-0.194
3	C	-0.090
4	C	-0.320
5	Cl	-0.133
6	H	0.139
7	H	0.139
8	H	0.122
9	H	0.124
10	H	0.103
11	H	0.122
12	H	0.122

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

	x	y	z	Total
	0.290	1.804	0.000	1.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.658	-2.364	0.000
y	-2.364	-38.502	0.000
z	0.000	0.000	-39.598

Traceless
	x	y	z
x	3.392	-2.364	0.000
y	-2.364	-0.874	0.000
z	0.000	0.000	-2.518

Polar
3z²-r²	-5.036
x²-y²	2.844
xy	-2.364
xz	0.000
yz	0.000

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

	x	y	z
x	11.675	0.654	0.000
y	0.654	9.729	0.000
z	0.000	0.000	6.306

<r²> (average value of r²) Å²

<r²>	203.462
(<r²>)^1/2	14.264

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-614.880495
Energy at 298.15K	-614.887462
HF Energy	-614.880495
Nuclear repulsion energy	202.937197

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3036	10.20
2	A	3058	3025	14.82
3	A	3052	3019	1.07
4	A	3038	3005	2.63
5	A	3015	2982	4.86
6	A	2996	2964	10.68
7	A	2957	2924	12.88
8	A	1717	1698	15.78
9	A	1410	1395	21.25
10	A	1400	1385	6.00
11	A	1395	1380	11.24
12	A	1340	1325	7.86
13	A	1275	1261	1.94
14	A	1270	1256	1.10
15	A	1206	1193	23.58
16	A	1165	1153	3.07
17	A	1111	1099	2.20
18	A	1081	1070	0.75
19	A	1016	1005	0.18
20	A	950	940	37.21
21	A	913	903	19.08
22	A	868	858	2.95
23	A	781	772	13.91
24	A	690	683	48.77
25	A	482	477	1.25
26	A	351	347	4.57
27	A	270	268	2.50
28	A	219	216	1.25
29	A	157	155	3.00
30	A	89	88	0.39

Unscaled Zero Point Vibrational Energy (zpe) 21170.4 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 20939.7 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 LSDA/cc-pVTZ

A	B	C
0.49135	0.05028	0.04844

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	0.823	0.109
C2	0.506	0.182	0.453
C3	1.582	0.234	-0.323
C4	2.882	-0.382	-0.010
Cl5	-2.068	-0.399	-0.103
H6	-1.130	1.494	0.899
H7	-0.694	1.381	-0.834
H8	0.543	-0.368	1.401
H9	1.503	0.778	-1.274
H10	2.858	-0.905	0.956
H11	3.176	-1.106	-0.787
H12	3.687	0.370	0.025

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4652	2.4588	3.8440	1.7984	1.0985	1.0981	2.1910	2.6577	4.1029	4.4793	4.4766
C2	1.4652		1.3279	2.4860	2.6968	2.1438	2.1294	1.0966	2.0816	2.6392	3.2135	3.2153
C3	2.4588	1.3279		1.4728	3.7113	3.2300	2.5992	2.1015	1.0982	2.1359	2.1339	2.1379
C4	3.8440	2.4860	1.4728		4.9516	4.5212	4.0717	2.7324	2.2015	1.0987	1.1018	1.1017
Cl5	1.7984	2.6968	3.7113	4.9516		2.3386	2.3641	3.0136	3.9384	5.0641	5.3360	5.8078
H6	1.0985	2.1438	3.2300	4.5212	2.3386		1.7906	2.5526	3.4879	4.6537	5.3049	5.0225
H7	1.0981	2.1294	2.5992	4.0717	2.3641	1.7906		3.0959	2.3205	4.5875	4.6007	4.5776
H8	2.1910	1.0966	2.1015	2.7324	3.0136	2.5526	3.0959		3.0648	2.4178	3.5025	3.5105
H9	2.6577	2.0816	1.0982	2.2015	3.9384	3.4879	2.3205	3.0648		3.1051	2.5666	2.5737
H10	4.1029	2.6392	2.1359	1.0987	5.0641	4.6537	4.5875	2.4178	3.1051		1.7831	1.7829
H11	4.4793	3.2135	2.1339	1.1018	5.3360	5.3049	4.6007	3.5025	2.5666	1.7831		1.7602
H12	4.4766	3.2153	2.1379	1.1017	5.8078	5.0225	4.5776	3.5105	2.5737	1.7829	1.7602

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	123.284	C1	C2	H8	116.843
C2	C1	Cl5	111.032	C2	C1	H6	112.699
C2	C1	H7	111.549	C2	C3	C4	125.075
C2	C3	H9	117.876	C3	C2	H8	119.872
C3	C4	H10	111.490	C3	C4	H11	111.136
C3	C4	H12	111.465	C4	C3	H9	117.050
Cl5	C1	H6	105.085	Cl5	C1	H7	106.909
H6	C1	H7	109.214	H10	C4	H11	108.250
H10	C4	H12	108.242	H11	C4	H12	106.035

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.201
2	C	-0.123
3	C	-0.108
4	C	-0.315
5	Cl	-0.136
6	H	0.150
7	H	0.133
8	H	0.130
9	H	0.116
10	H	0.110
11	H	0.124
12	H	0.121

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

	x	y	z	Total
	2.160	1.077	0.122	2.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.289	-1.944	-1.019
y	-1.944	-38.114	-0.789
z	-1.019	-0.789	-37.482

Traceless
	x	y	z
x	-1.491	-1.944	-1.019
y	-1.944	0.272	-0.789
z	-1.019	-0.789	1.219

Polar
3z²-r²	2.438
x²-y²	-1.175
xy	-1.944
xz	-1.019
yz	-0.789

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

	x	y	z
x	13.455	0.073	-0.677
y	0.073	7.586	-0.315
z	-0.677	-0.315	7.632

<r²> (average value of r²) Å²

<r²>	226.688
(<r²>)^1/2	15.056

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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