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 B3LYP/TZVP

	hartrees
Energy at 0K	-616.902323
Energy at 298.15K	-616.909404
HF Energy	-616.902323
Nuclear repulsion energy	204.722788

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3050	7.33
2	A'	3112	3004	15.81
3	A'	3097	2990	17.57
4	A'	3065	2959	18.14
5	A'	3020	2916	28.96
6	A'	1748	1687	0.96
7	A'	1497	1445	14.15
8	A'	1478	1427	2.49
9	A'	1422	1373	3.03
10	A'	1345	1298	3.19
11	A'	1333	1287	29.50
12	A'	1301	1256	11.04
13	A'	1122	1083	0.23
14	A'	1046	1010	11.60
15	A'	913	882	10.84
16	A'	699	675	21.34
17	A'	580	560	7.99
18	A'	336	324	1.44
19	A'	170	164	0.87
20	A"	3107	2999	5.40
21	A"	3064	2958	19.14
22	A"	1484	1433	8.31
23	A"	1196	1154	3.54
24	A"	1077	1040	1.21
25	A"	995	961	39.49
26	A"	951	918	0.30
27	A"	741	715	0.52
28	A"	241	233	4.95
29	A"	206	199	2.12
30	A"	116	112	1.25

Unscaled Zero Point Vibrational Energy (zpe) 21810.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 21055.3 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 B3LYP/TZVP

A	B	C
0.34856	0.05961	0.05188

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.302	0.000
C2	0.000	1.020	0.000
C3	1.219	0.496	0.000
C4	2.489	1.289	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	1.321	-0.585	0.000
H10	2.298	2.364	0.000
H11	3.098	1.051	0.877
H12	3.098	1.051	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4949	2.5383	3.9267	1.8209	1.0901	1.0901	2.1605	2.7784	4.1565	4.5582	4.5582
C2	1.4949		1.3271	2.5036	2.8011	2.1433	2.1433	1.0896	2.0787	2.6619	3.2202	3.2202
C3	2.5383	1.3271		1.4972	3.1402	3.2405	3.2405	2.0905	1.0857	2.1569	2.1468	2.1468
C4	3.9267	2.5036	1.4972		4.6280	4.5342	4.5342	2.7307	2.2083	1.0914	1.0942	1.0942
Cl5	1.8209	2.8011	3.1402	4.6280		2.3614	2.3614	3.7740	2.6805	5.2179	5.0762	5.0762
H6	1.0901	2.1433	3.2405	4.5342	2.3614		1.7644	2.5164	3.5287	4.6520	5.0206	5.3200
H7	1.0901	2.1433	3.2405	4.5342	2.3614	1.7644		2.5164	3.5287	4.6520	5.3200	5.0206
H8	2.1605	1.0896	2.0905	2.7307	3.7740	2.5164	2.5164		3.0489	2.4293	3.4953	3.4953
H9	2.7784	2.0787	1.0857	2.2083	2.6805	3.5287	3.5287	3.0489		3.1063	2.5701	2.5701
H10	4.1565	2.6619	2.1569	1.0914	5.2179	4.6520	4.6520	2.4293	3.1063		1.7700	1.7700
H11	4.5582	3.2202	2.1468	1.0942	5.0762	5.0206	5.3200	3.4953	2.5701	1.7700		1.7546
H12	4.5582	3.2202	2.1468	1.0942	5.0762	5.3200	5.0206	3.4953	2.5701	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	128.075	C1	C2	H8	112.478
C2	C1	Cl5	114.937	C2	C1	H6	111.047
C2	C1	H7	111.047	C2	C3	C4	124.749
C2	C3	H9	118.639	C3	C2	H8	119.448
C3	C4	H10	111.904	C3	C4	H11	110.913
C3	C4	H12	110.913	C4	C3	H9	116.612
Cl5	C1	H6	105.668	Cl5	C1	H7	105.668
H6	C1	H7	108.055	H10	C4	H11	108.154
H10	C4	H12	108.154	H11	C4	H12	106.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	2.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.033	-2.664	0.000
y	-2.664	-39.056	0.000
z	0.000	0.000	-39.851

Traceless
	x	y	z
x	3.421	-2.664	0.000
y	-2.664	-1.115	0.000
z	0.000	0.000	-2.306

Polar
3z²-r²	-4.612
x²-y²	3.023
xy	-2.664
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	0.446	0.000
y	0.446	9.282	0.000
z	0.000	0.000	6.142

<r²> (average value of r²) Å²

<r²>	211.499
(<r²>)^1/2	14.543

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-616.905124
Energy at 298.15K	-616.912158
HF Energy	-616.905124
Nuclear repulsion energy	200.475196

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3049	16.60
2	A	3142	3033	5.13
3	A	3125	3017	22.41
4	A	3102	2994	6.34
5	A	3091	2984	15.32
6	A	3065	2959	16.87
7	A	3021	2917	24.04
8	A	1729	1670	15.46
9	A	1495	1443	16.75
10	A	1488	1437	3.45
11	A	1483	1432	9.71
12	A	1420	1371	2.61
13	A	1350	1303	3.28
14	A	1340	1294	0.61
15	A	1280	1236	43.74
16	A	1203	1162	4.24
17	A	1121	1082	0.87
18	A	1091	1053	2.86
19	A	1073	1036	1.25
20	A	1000	965	41.26
21	A	957	923	10.52
22	A	889	859	3.77
23	A	808	780	9.17
24	A	656	633	73.50
25	A	497	480	1.75
26	A	348	336	5.96
27	A	280	270	2.05
28	A	211	203	1.33
29	A	158	152	2.68
30	A	90	87	0.35

Unscaled Zero Point Vibrational Energy (zpe) 21835.5 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 21080.0 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 B3LYP/TZVP

A	B	C
0.47764	0.04884	0.04701

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.763	0.849	0.077
C2	0.528	0.223	0.451
C3	1.598	0.209	-0.341
C4	2.922	-0.392	0.005
Cl5	-2.105	-0.412	-0.086
H6	-1.131	1.535	0.836
H7	-0.714	1.354	-0.884
H8	0.572	-0.240	1.433
H9	1.522	0.666	-1.326
H10	2.917	-0.833	1.003
H11	3.194	-1.173	-0.712
H12	3.717	0.358	-0.033

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4834	2.4814	3.8897	1.8483	1.0876	1.0867	2.1927	2.6873	4.1506	4.5130	4.5087
C2	1.4834		1.3311	2.5117	2.7616	2.1504	2.1463	1.0864	2.0839	2.6688	3.2257	3.2285
C3	2.4814	1.3311		1.4957	3.7632	3.2542	2.6360	2.0984	1.0885	2.1525	2.1436	2.1472
C4	3.8897	2.5117	1.4957		5.0285	4.5646	4.1308	2.7546	2.2037	1.0909	1.0943	1.0942
Cl5	1.8483	2.7616	3.7632	5.0285		2.3641	2.3858	3.0829	3.9817	5.1559	5.3899	5.8736
H6	1.0876	2.1504	3.2542	4.5646	2.3641		1.7790	2.5313	3.5306	4.6923	5.3323	5.0642
H7	1.0867	2.1463	2.6360	4.1308	2.3858	1.7790		3.0927	2.3802	4.6395	4.6568	4.6206
H8	2.1927	1.0864	2.0984	2.7546	3.0829	2.5313	3.0927		3.0559	2.4565	3.5138	3.5220
H9	2.6873	2.0839	1.0885	2.2037	3.9817	3.5306	2.3802	3.0559		3.1017	2.5607	2.5667
H10	4.1506	2.6688	2.1525	1.0909	5.1559	4.6923	4.6395	2.4565	3.1017		1.7705	1.7707
H11	4.5130	3.2257	2.1436	1.0943	5.3899	5.3323	4.6568	3.5138	2.5607	1.7705		1.7551
H12	4.5087	3.2285	2.1472	1.0942	5.8736	5.0642	4.6206	3.5220	2.5667	1.7707	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	123.599	C1	C2	H8	116.283
C2	C1	Cl5	111.504	C2	C1	H6	112.615
C2	C1	H7	112.329	C2	C3	C4	125.284
C2	C3	H9	118.575	C3	C2	H8	120.117
C3	C4	H10	111.696	C3	C4	H11	110.764
C3	C4	H12	111.062	C4	C3	H9	116.142
Cl5	C1	H6	104.259	Cl5	C1	H7	105.815
H6	C1	H7	109.810	H10	C4	H11	108.233
H10	C4	H12	108.260	H11	C4	H12	106.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.098
3	C	-0.091
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
	2.333	1.238	0.074	2.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.378	-2.174	-0.952
y	-2.174	-38.363	-0.751
z	-0.952	-0.751	-37.451

Traceless
	x	y	z
x	-2.471	-2.174	-0.952
y	-2.174	0.551	-0.751
z	-0.952	-0.751	1.920

Polar
3z²-r²	3.840
x²-y²	-2.015
xy	-2.174
xz	-0.952
yz	-0.751

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

	x	y	z
x	12.825	0.289	-0.846
y	0.289	7.241	-0.103
z	-0.846	-0.103	7.332

<r²> (average value of r²) Å²

<r²>	232.685
(<r²>)^1/2	15.254

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

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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