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 B2PLYP/6-31G

	hartrees
Energy at 0K	-616.312496
Energy at 298.15K	-616.319528
HF Energy	-616.175838
Nuclear repulsion energy	202.038736

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3209	8.00
2	A'	3152	3152	17.57
3	A'	3137	3137	19.45
4	A'	3121	3121	15.97
5	A'	3052	3052	30.12
6	A'	1762	1762	1.20
7	A'	1558	1558	12.12
8	A'	1538	1538	2.18
9	A'	1484	1484	3.63
10	A'	1383	1383	3.14
11	A'	1373	1373	19.12
12	A'	1325	1325	16.88
13	A'	1153	1153	1.12
14	A'	1084	1084	9.29
15	A'	941	941	9.68
16	A'	678	678	17.88
17	A'	565	565	13.74
18	A'	336	336	1.72
19	A'	174	174	1.44
20	A"	3182	3182	7.65
21	A"	3113	3113	24.96
22	A"	1545	1545	8.35
23	A"	1213	1213	2.36
24	A"	1120	1120	0.00
25	A"	1014	1014	44.02
26	A"	970	970	0.42
27	A"	756	756	0.72
28	A"	241	241	5.98
29	A"	198	198	1.07
30	A"	88	88	2.04

Unscaled Zero Point Vibrational Energy (zpe) 22231.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22231.1 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 B2PLYP/6-31G

A	B	C
0.33139	0.05855	0.05070

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.324	0.342	0.000
C2	0.000	1.046	0.000
C3	1.226	0.502	0.000
C4	2.506	1.296	0.000
Cl5	-1.199	-1.548	0.000
H6	-1.913	0.572	0.890
H7	-1.913	0.572	-0.890
H8	-0.105	2.133	0.000
H9	1.324	-0.581	0.000
H10	2.310	2.374	0.000
H11	3.115	1.062	0.882
H12	3.115	1.062	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5000	2.5554	3.9474	1.8945	1.0913	1.0913	2.1669	2.8050	4.1634	4.5834	4.5834
C2	1.5000		1.3414	2.5183	2.8579	2.1626	2.1626	1.0919	2.0979	2.6639	3.2377	3.2377
C3	2.5554	1.3414		1.5063	3.1752	3.2636	3.2636	2.1050	1.0872	2.1628	2.1588	2.1588
C4	3.9474	2.5183	1.5063		4.6705	4.5656	4.5656	2.7413	2.2179	1.0952	1.0971	1.0971
Cl5	1.8945	2.8579	3.1752	4.6705		2.4077	2.4077	3.8404	2.7021	5.2620	5.1186	5.1186
H6	1.0913	2.1626	3.2636	4.5656	2.4077		1.7790	2.5494	3.5501	4.6766	5.0525	5.3539
H7	1.0913	2.1626	3.2636	4.5656	2.4077	1.7790		2.5494	3.5501	4.6766	5.3539	5.0525
H8	2.1669	1.0919	2.1050	2.7413	3.8404	2.5494	2.5494		3.0671	2.4262	3.5061	3.5061
H9	2.8050	2.0979	1.0872	2.2179	2.7021	3.5501	3.5501	3.0671		3.1144	2.5852	2.5852
H10	4.1634	2.6639	2.1628	1.0952	5.2620	4.6766	4.6766	2.4262	3.1144		1.7740	1.7740
H11	4.5834	3.2377	2.1588	1.0971	5.1186	5.0525	5.3539	3.5061	2.5852	1.7740		1.7631
H12	4.5834	3.2377	2.1588	1.0971	5.1186	5.3539	5.0525	3.5061	2.5852	1.7740	1.7631

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	128.066	C1	C2	H8	112.499
C2	C1	Cl5	114.188	C2	C1	H6	112.183
C2	C1	H7	112.183	C2	C3	C4	124.238
C2	C3	H9	119.131	C3	C2	H8	119.435
C3	C4	H10	111.501	C3	C4	H11	111.065
C3	C4	H12	111.065	C4	C3	H9	116.631
Cl5	C1	H6	104.245	Cl5	C1	H7	104.245
H6	C1	H7	109.199	H10	C4	H11	108.041
H10	C4	H12	108.041	H11	C4	H12	106.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.458
2	C	-0.103
3	C	-0.069
4	C	-0.467
5	Cl	-0.061
6	H	0.202
7	H	0.202
8	H	0.141
9	H	0.161
10	H	0.143
11	H	0.154
12	H	0.154

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

	x	y	z	Total
	0.397	2.461	0.000	2.493
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.715	-3.099	0.000
y	-3.099	-39.817	0.000
z	0.000	0.000	-39.670

Traceless
	x	y	z
x	4.028	-3.099	0.000
y	-3.099	-2.124	0.000
z	0.000	0.000	-1.904

Polar
3z²-r²	-3.807
x²-y²	4.101
xy	-3.099
xz	0.000
yz	0.000

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

	x	y	z
x	9.119	0.308	0.000
y	0.308	8.552	0.000
z	0.000	0.000	4.439

<r²> (average value of r²) Å²

<r²>	215.637
(<r²>)^1/2	14.685

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-616.315944
Energy at 298.15K	-616.322957
HF Energy	-616.179374
Nuclear repulsion energy	197.671690

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3225	10.25
2	A	3192	3192	12.56
3	A	3166	3166	28.46
4	A	3147	3147	13.19
5	A	3142	3142	7.47
6	A	3114	3114	21.51
7	A	3053	3053	25.31
8	A	1739	1739	18.65
9	A	1554	1554	14.21
10	A	1543	1543	9.57
11	A	1541	1541	4.56
12	A	1482	1482	3.81
13	A	1392	1392	1.84
14	A	1376	1376	0.13
15	A	1307	1307	51.39
16	A	1234	1234	5.59
17	A	1144	1144	1.00
18	A	1124	1124	6.82
19	A	1116	1116	1.78
20	A	1023	1023	38.52
21	A	984	984	11.14
22	A	902	902	3.84
23	A	828	828	7.44
24	A	609	609	85.74
25	A	505	505	2.72
26	A	339	339	8.93
27	A	285	285	1.97
28	A	203	203	1.58
29	A	154	154	2.52
30	A	88	88	0.53

Unscaled Zero Point Vibrational Energy (zpe) 22254.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22254.5 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 B2PLYP/6-31G

A	B	C
0.44674	0.04788	0.04591

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.740	0.896	0.033
C2	0.548	0.288	0.451
C3	1.612	0.175	-0.367
C4	2.940	-0.413	0.026
Cl5	-2.136	-0.433	-0.064
H6	-1.141	1.612	0.749
H7	-0.707	1.325	-0.967
H8	0.606	-0.075	1.475
H9	1.527	0.530	-1.395
H10	2.933	-0.749	1.067
H11	3.190	-1.273	-0.609
H12	3.749	0.318	-0.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4847	2.4926	3.9059	1.9293	1.0884	1.0888	2.1984	2.7042	4.1557	4.5345	4.5277
C2	1.4847		1.3465	2.5281	2.8263	2.1668	2.1589	1.0881	2.1031	2.6727	3.2459	3.2465
C3	2.4926	1.3465		1.5044	3.8086	3.2996	2.6569	2.1138	1.0909	2.1581	2.1548	2.1593
C4	3.9059	2.5281	1.5044		5.0765	4.6124	4.1598	2.7682	2.2148	1.0945	1.0971	1.0971
Cl5	1.9293	2.8263	3.8086	5.0765		2.4147	2.4383	3.1642	4.0140	5.2034	5.4191	5.9324
H6	1.0884	2.1668	3.2996	4.6124	2.4147		1.7926	2.5347	3.5888	4.7196	5.3776	5.1271
H7	1.0888	2.1589	2.6569	4.1598	2.4383	1.7926		3.1058	2.4089	4.6572	4.6968	4.6508
H8	2.1984	1.0881	2.1138	2.7682	3.1642	2.5347	3.1058		3.0743	2.4572	3.5290	3.5343
H9	2.7042	2.1031	1.0909	2.2148	4.0140	3.5888	2.4089	3.0743		3.1110	2.5759	2.5844
H10	4.1557	2.6727	2.1581	1.0945	5.2034	4.7196	4.6572	2.4572	3.1110		1.7744	1.7750
H11	4.5345	3.2459	2.1548	1.0971	5.4191	5.3776	4.6968	3.5290	2.5759	1.7744		1.7636
H12	4.5277	3.2465	2.1593	1.0971	5.9324	5.1271	4.6508	3.5343	2.5844	1.7750	1.7636

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	123.304	C1	C2	H8	116.559
C2	C1	Cl5	111.088	C2	C1	H6	113.839
C2	C1	H7	113.146	C2	C3	C4	124.850
C2	C3	H9	118.898	C3	C2	H8	120.137
C3	C4	H10	111.296	C3	C4	H11	110.879
C3	C4	H12	111.234	C4	C3	H9	116.252
Cl5	C1	H6	102.712	Cl5	C1	H7	104.298
H6	C1	H7	110.841	H10	C4	H11	108.120
H10	C4	H12	108.168	H11	C4	H12	106.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	C	-0.063
3	C	-0.074
4	C	-0.467
5	Cl	-0.102
6	H	0.202
7	H	0.195
8	H	0.149
9	H	0.136
10	H	0.153
11	H	0.160
12	H	0.155

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

	x	y	z	Total
	2.853	1.588	0.027	3.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.185	-2.885	-0.881
y	-2.885	-38.305	-0.559
z	-0.881	-0.559	-37.239

Traceless
	x	y	z
x	-3.413	-2.885	-0.881
y	-2.885	0.907	-0.559
z	-0.881	-0.559	2.506

Polar
3z²-r²	5.012
x²-y²	-2.880
xy	-2.885
xz	-0.881
yz	-0.559

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

	x	y	z
x	11.602	0.473	-0.879
y	0.473	5.797	-0.186
z	-0.879	-0.186	6.152

<r²> (average value of r²) Å²

<r²>	237.585
(<r²>)^1/2	15.414

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

using model chemistry: B2PLYP/6-31G

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: B2PLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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