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 M06-2X/3-21G*

	hartrees
Energy at 0K	-613.765597
Energy at 298.15K	-613.772884
HF Energy	-613.765597
Nuclear repulsion energy	205.302930

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3022	2.74
2	A'	3161	2995	9.45
3	A'	3151	2985	5.16
4	A'	3148	2981	9.03
5	A'	3080	2918	13.63
6	A'	1777	1683	0.97
7	A'	1566	1483	15.30
8	A'	1543	1461	5.72
9	A'	1478	1400	6.46
10	A'	1384	1311	12.67
11	A'	1374	1301	4.44
12	A'	1332	1261	2.58
13	A'	1145	1085	3.37
14	A'	1062	1006	9.74
15	A'	939	890	9.80
16	A'	712	674	20.39
17	A'	591	559	5.91
18	A'	350	331	0.76
19	A'	183	174	1.02
20	A"	3201	3032	2.24
21	A"	3159	2992	11.18
22	A"	1562	1479	10.32
23	A"	1273	1205	1.10
24	A"	1132	1072	0.41
25	A"	1030	976	52.90
26	A"	986	934	0.02
27	A"	781	740	0.71
28	A"	267	253	3.30
29	A"	232	220	4.96
30	A"	143	135	1.35

Unscaled Zero Point Vibrational Energy (zpe) 22464.4 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 21278.3 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 M06-2X/3-21G*

A	B	C
0.34216	0.06080	0.05265

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.329	0.313	0.000
C2	0.000	1.028	0.000
C3	1.203	0.467	0.000
C4	2.496	1.247	0.000
Cl5	-1.182	-1.488	0.000
H6	-1.909	0.576	0.888
H7	-1.909	0.576	-0.888
H8	-0.096	2.113	0.000
H9	1.287	-0.616	0.000
H10	2.308	2.325	0.000
H11	3.095	0.998	0.883
H12	3.095	0.998	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5088	2.5366	3.9371	1.8076	1.0925	1.0925	2.1814	2.7763	4.1557	4.5625	4.5625
C2	1.5088		1.3277	2.5056	2.7804	2.1532	2.1532	1.0894	2.0886	2.6470	3.2186	3.2186
C3	2.5366	1.3277		1.5100	3.0845	3.2380	3.2380	2.0974	1.0868	2.1611	2.1542	2.1542
C4	3.9371	2.5056	1.5100		4.5840	4.5433	4.5433	2.7332	2.2214	1.0935	1.0960	1.0960
Cl5	1.8076	2.7804	3.0845	4.5840		2.3614	2.3614	3.7618	2.6189	5.1690	5.0255	5.0255
H6	1.0925	2.1532	3.2380	4.5433	2.3614		1.7757	2.5372	3.5248	4.6504	5.0214	5.3246
H7	1.0925	2.1532	3.2380	4.5433	2.3614	1.7757		2.5372	3.5248	4.6504	5.3246	5.0214
H8	2.1814	1.0894	2.0974	2.7332	3.7618	2.5372	2.5372		3.0605	2.4135	3.4940	3.4940
H9	2.7763	2.0886	1.0868	2.2214	2.6189	3.5248	3.5248	3.0605		3.1130	2.5796	2.5796
H10	4.1557	2.6470	2.1611	1.0935	5.1690	4.6504	4.6504	2.4135	3.1130		1.7774	1.7774
H11	4.5625	3.2186	2.1542	1.0960	5.0255	5.0214	5.3246	3.4940	2.5796	1.7774		1.7669
H12	4.5625	3.2186	2.1542	1.0960	5.0255	5.3246	5.0214	3.4940	2.5796	1.7774	1.7669

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	126.714	C1	C2	H8	113.209
C2	C1	Cl5	113.637	C2	C1	H6	110.718
C2	C1	H7	110.718	C2	C3	C4	123.883
C2	C3	H9	119.439	C3	C2	H8	120.077
C3	C4	H10	111.207	C3	C4	H11	110.502
C3	C4	H12	110.502	C4	C3	H9	116.678
Cl5	C1	H6	106.403	Cl5	C1	H7	106.403
H6	C1	H7	108.713	H10	C4	H11	108.547
H10	C4	H12	108.547	H11	C4	H12	107.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.532
2	C	-0.191
3	C	-0.193
4	C	-0.612
5	Cl	-0.063
6	H	0.261
7	H	0.261
8	H	0.209
9	H	0.228
10	H	0.202
11	H	0.216
12	H	0.216

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

	x	y	z	Total
	0.330	2.048	0.000	2.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.344	-2.666	0.000
y	-2.666	-38.560	0.000
z	0.000	0.000	-39.834

Traceless
	x	y	z
x	3.853	-2.666	0.000
y	-2.666	-0.971	0.000
z	0.000	0.000	-2.882

Polar
3z²-r²	-5.764
x²-y²	3.216
xy	-2.666
xz	0.000
yz	0.000

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

	x	y	z
x	8.990	0.250	0.000
y	0.250	7.906	0.000
z	0.000	0.000	4.354

<r²> (average value of r²) Å²

<r²>	208.811
(<r²>)^1/2	14.450

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-613.766254
Energy at 298.15K	-613.773302
HF Energy	-613.766254
Nuclear repulsion energy	200.733832

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3019	6.98
2	A	3157	2990	0.57
3	A	3152	2985	11.92
4	A	3129	2964	3.41
5	A	3105	2941	9.04
6	A	3095	2932	7.20
7	A	3045	2884	9.96
8	A	1777	1683	8.06
9	A	1555	1473	13.57
10	A	1550	1468	13.16
11	A	1529	1448	7.78
12	A	1467	1390	7.15
13	A	1395	1322	3.16
14	A	1380	1307	0.36
15	A	1330	1259	27.38
16	A	1243	1178	2.80
17	A	1152	1091	1.31
18	A	1116	1057	0.34
19	A	1090	1032	3.62
20	A	1028	974	47.18
21	A	980	928	12.70
22	A	910	862	0.87
23	A	826	782	8.67
24	A	696	659	60.91
25	A	507	480	1.86
26	A	368	349	3.09
27	A	275	260	2.80
28	A	191	181	1.54
29	A	167	158	1.92
30	A	70	66	0.46

Unscaled Zero Point Vibrational Energy (zpe) 22235.1 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 21061.1 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 M06-2X/3-21G*

A	B	C
0.47696	0.04913	0.04722

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	0.845	0.112
C2	0.521	0.182	0.450
C3	1.597	0.250	-0.330
C4	2.921	-0.397	-0.008
Cl5	-2.093	-0.408	-0.103
H6	-1.130	1.498	0.913
H7	-0.719	1.403	-0.823
H8	0.544	-0.375	1.383
H9	1.544	0.802	-1.267
H10	2.869	-0.944	0.937
H11	3.209	-1.096	-0.801
H12	3.712	0.358	0.070

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4988	2.4901	3.9064	1.8273	1.0908	1.0904	2.2042	2.7029	4.1474	4.5300	4.5192
C2	1.4988		1.3306	2.5117	2.7359	2.1608	2.1556	1.0869	2.0927	2.6497	3.2293	3.2190
C3	2.4901	1.3306		1.5087	3.7547	3.2458	2.6335	2.1050	1.0893	2.1560	2.1528	2.1556
C4	3.9064	2.5117	1.5087		5.0153	4.5661	4.1418	2.7543	2.2181	1.0934	1.0959	1.0961
Cl5	1.8273	2.7359	3.7547	5.0153		2.3652	2.3841	3.0275	4.0054	5.0983	5.3920	5.8581
H6	1.0908	2.1608	3.2458	4.5661	2.3652		1.7863	2.5557	3.5190	4.6856	5.3380	5.0452
H7	1.0904	2.1556	2.6335	4.1418	2.3841	1.7863		3.1020	2.3829	4.6346	4.6559	4.6394
H8	2.2042	1.0869	2.1050	2.7543	3.0275	2.5557	3.1020		3.0671	2.4347	3.5203	3.5069
H9	2.7029	2.0927	1.0893	2.2181	4.0054	3.5190	2.3829	3.0671		3.1085	2.5681	2.5859
H10	4.1474	2.6497	2.1560	1.0934	5.0983	4.6856	4.6346	2.4347	3.1085		1.7775	1.7772
H11	4.5300	3.2293	2.1528	1.0959	5.3920	5.3380	4.6559	3.5203	2.5681	1.7775		1.7684
H12	4.5192	3.2190	2.1556	1.0961	5.8581	5.0452	4.6394	3.5069	2.5859	1.7772	1.7684

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	123.193	C1	C2	H8	116.050
C2	C1	Cl5	110.295	C2	C1	H6	112.156
C2	C1	H7	111.754	C2	C3	C4	124.295
C2	C3	H9	119.386	C3	C2	H8	120.756
C3	C4	H10	110.902	C3	C4	H11	110.494
C3	C4	H12	110.699	C4	C3	H9	116.319
Cl5	C1	H6	105.501	Cl5	C1	H7	106.862
H6	C1	H7	109.957	H10	C4	H11	108.565
H10	C4	H12	108.523	H11	C4	H12	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.525
2	C	-0.179
3	C	-0.182
4	C	-0.613
5	Cl	-0.075
6	H	0.260
7	H	0.251
8	H	0.215
9	H	0.203
10	H	0.210
11	H	0.219
12	H	0.216

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

	x	y	z	Total
	2.261	1.301	0.159	2.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.823	-2.206	-1.115
y	-2.206	-37.977	-1.043
z	-1.115	-1.043	-37.336

Traceless
	x	y	z
x	-2.167	-2.206	-1.115
y	-2.206	0.603	-1.043
z	-1.115	-1.043	1.564

Polar
3z²-r²	3.128
x²-y²	-1.846
xy	-2.206
xz	-1.115
yz	-1.043

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

	x	y	z
x	10.622	0.358	-0.857
y	0.358	5.618	-0.392
z	-0.857	-0.392	5.845

<r²> (average value of r²) Å²

<r²>	231.534
(<r²>)^1/2	15.216

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

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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