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/6-31G*

	hartrees
Energy at 0K	-616.819196
Energy at 298.15K	-616.826242
HF Energy	-616.819196
Nuclear repulsion energy	204.309868

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3055	9.57
2	A'	3133	3008	18.73
3	A'	3117	2994	17.43
4	A'	3075	2953	22.12
5	A'	3035	2914	30.80
6	A'	1769	1699	0.95
7	A'	1523	1462	9.96
8	A'	1504	1444	1.67
9	A'	1445	1388	2.11
10	A'	1353	1299	18.91
11	A'	1343	1290	23.70
12	A'	1314	1261	6.38
13	A'	1132	1087	0.29
14	A'	1053	1011	10.64
15	A'	921	884	10.47
16	A'	706	678	22.14
17	A'	582	559	7.07
18	A'	335	322	1.41
19	A'	171	165	0.91
20	A"	3117	2993	9.41
21	A"	3082	2960	23.67
22	A"	1510	1450	6.08
23	A"	1211	1163	2.13
24	A"	1082	1039	0.08
25	A"	1001	961	29.84
26	A"	959	921	0.01
27	A"	733	704	0.41
28	A"	241	231	3.98
29	A"	208	200	1.94
30	A"	111	106	1.57

Unscaled Zero Point Vibrational Energy (zpe) 21972.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 21100.3 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/6-31G*

A	B	C
0.34901	0.05927	0.05164

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.296	0.000
C2	0.000	1.019	0.000
C3	1.226	0.495	0.000
C4	2.495	1.296	0.000
Cl5	-1.197	-1.515	0.000
H6	-1.907	0.557	0.883
H7	-1.907	0.557	-0.883
H8	-0.121	2.104	0.000
H9	1.333	-0.588	0.000
H10	2.298	2.373	0.000
H11	3.109	1.062	0.880
H12	3.109	1.062	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5009	2.5490	3.9398	1.8151	1.0947	1.0947	2.1675	2.7926	4.1680	4.5759	4.5759
C2	1.5009		1.3329	2.5106	2.8023	2.1515	2.1515	1.0924	2.0881	2.6675	3.2315	3.2315
C3	2.5490	1.3329		1.5013	3.1479	3.2552	3.2552	2.0983	1.0886	2.1630	2.1550	2.1550
C4	3.9398	2.5106	1.5013		4.6407	4.5501	4.5501	2.7377	2.2140	1.0952	1.0982	1.0982
Cl5	1.8151	2.8023	3.1479	4.6407		2.3621	2.3621	3.7763	2.6946	5.2283	5.0951	5.0951
H6	1.0947	2.1515	3.2552	4.5501	2.3621		1.7670	2.5228	3.5484	4.6645	5.0412	5.3408
H7	1.0947	2.1515	3.2552	4.5501	2.3621	1.7670		2.5228	3.5484	4.6645	5.3408	5.0412
H8	2.1675	1.0924	2.0983	2.7377	3.7763	2.5228	2.5228		3.0602	2.4332	3.5058	3.5058
H9	2.7926	2.0881	1.0886	2.2140	2.6946	3.5484	3.5484	3.0602		3.1150	2.5794	2.5794
H10	4.1680	2.6675	2.1630	1.0952	5.2283	4.6645	4.6645	2.4332	3.1150		1.7753	1.7753
H11	4.5759	3.2315	2.1550	1.0982	5.0951	5.0412	5.3408	3.5058	2.5794	1.7753		1.7603
H12	4.5759	3.2315	2.1550	1.0982	5.0951	5.3408	5.0412	3.5058	2.5794	1.7753	1.7603

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	128.085	C1	C2	H8	112.444
C2	C1	Cl5	115.030	C2	C1	H6	111.008
C2	C1	H7	111.008	C2	C3	C4	124.602
C2	C3	H9	118.812	C3	C2	H8	119.472
C3	C4	H10	111.876	C3	C4	H11	111.042
C3	C4	H12	111.042	C4	C3	H9	116.585
Cl5	C1	H6	105.868	Cl5	C1	H7	105.868
H6	C1	H7	107.622	H10	C4	H11	108.066
H10	C4	H12	108.066	H11	C4	H12	106.533

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.108
3	C	-0.069
4	C	-0.491
5	Cl	-0.088
6	H	0.199
7	H	0.199
8	H	0.133
9	H	0.154
10	H	0.152
11	H	0.160
12	H	0.160

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

	x	y	z	Total
	0.343	2.038	0.000	2.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.348	-2.638	0.000
y	-2.638	-38.490	0.000
z	0.000	0.000	-39.044

Traceless
	x	y	z
x	3.419	-2.638	0.000
y	-2.638	-1.294	0.000
z	0.000	0.000	-2.125

Polar
3z²-r²	-4.251
x²-y²	3.142
xy	-2.638
xz	0.000
yz	0.000

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

	x	y	z
x	9.791	0.460	0.000
y	0.460	8.415	0.000
z	0.000	0.000	4.859

<r²> (average value of r²) Å²

<r²>	212.014
(<r²>)^1/2	14.561

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-616.821889
Energy at 298.15K	-616.828901
HF Energy	-616.821889
Nuclear repulsion energy	200.067557

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3047	23.29
2	A	3158	3032	1.86
3	A	3144	3019	27.59
4	A	3122	2998	6.23
5	A	3102	2979	17.81
6	A	3084	2961	20.88
7	A	3036	2916	26.43
8	A	1751	1681	14.80
9	A	1520	1460	12.22
10	A	1511	1451	1.92
11	A	1509	1449	7.27
12	A	1442	1385	1.65
13	A	1360	1306	5.15
14	A	1346	1293	1.20
15	A	1296	1245	52.49
16	A	1215	1167	3.63
17	A	1133	1088	0.63
18	A	1100	1056	3.65
19	A	1079	1037	0.55
20	A	1010	970	27.51
21	A	963	925	9.90
22	A	895	860	3.68
23	A	803	771	10.43
24	A	664	638	75.38
25	A	494	475	1.78
26	A	349	335	6.05
27	A	278	267	1.93
28	A	215	207	1.09
29	A	158	152	2.65
30	A	90	87	0.33

Unscaled Zero Point Vibrational Energy (zpe) 22000.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 21126.7 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 B3LYP/6-31G*

A	B	C
0.48256	0.04847	0.04672

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	0.839	0.091
C2	0.528	0.202	0.453
C3	1.604	0.218	-0.338
C4	2.934	-0.388	-0.001
Cl5	-2.113	-0.406	-0.093
H6	-1.130	1.521	0.864
H7	-0.714	1.369	-0.862
H8	0.569	-0.291	1.424
H9	1.532	0.707	-1.311
H10	2.924	-0.862	0.986
H11	3.219	-1.146	-0.742
H12	3.728	0.371	-0.008

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4894	2.4906	3.9023	1.8413	1.0923	1.0913	2.2011	2.6973	4.1636	4.5319	4.5225
C2	1.4894		1.3367	2.5193	2.7637	2.1581	2.1529	1.0895	2.0923	2.6759	3.2388	3.2383
C3	2.4906	1.3367		1.4998	3.7769	3.2594	2.6415	2.1065	1.0917	2.1590	2.1516	2.1549
C4	3.9023	2.5193	1.4998		5.0479	4.5731	4.1404	2.7632	2.2101	1.0947	1.0982	1.0982
Cl5	1.8413	2.7637	3.7769	5.0479		2.3649	2.3865	3.0831	4.0002	5.1715	5.4217	5.8930
H6	1.0923	2.1581	3.2594	4.5731	2.3649		1.7817	2.5465	3.5330	4.7047	5.3488	5.0685
H7	1.0913	2.1529	2.6415	4.1404	2.3865	1.7817		3.1030	2.3845	4.6512	4.6704	4.6329
H8	2.2011	1.0895	2.1065	2.7632	3.0831	2.5465	3.1030		3.0670	2.4630	3.5280	3.5316
H9	2.6973	2.0923	1.0917	2.2101	4.0002	3.5330	2.3845	3.0670		3.1112	2.5700	2.5765
H10	4.1636	2.6759	2.1590	1.0947	5.1715	4.7047	4.6512	2.4630	3.1112		1.7759	1.7762
H11	4.5319	3.2388	2.1516	1.0982	5.4217	5.3488	4.6704	3.5280	2.5700	1.7759		1.7609
H12	4.5225	3.2383	2.1549	1.0982	5.8930	5.0685	4.6329	3.5316	2.5765	1.7762	1.7609

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	123.501	C1	C2	H8	116.332
C2	C1	Cl5	111.719	C2	C1	H6	112.514
C2	C1	H7	112.150	C2	C3	C4	125.193
C2	C3	H9	118.652	C3	C2	H8	120.166
C3	C4	H10	111.692	C3	C4	H11	110.879
C3	C4	H12	111.146	C4	C3	H9	116.155
Cl5	C1	H6	104.535	Cl5	C1	H7	106.099
H6	C1	H7	109.363	H10	C4	H11	108.158
H10	C4	H12	108.182	H11	C4	H12	106.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.406
2	C	-0.069
3	C	-0.077
4	C	-0.490
5	Cl	-0.109
6	H	0.199
7	H	0.194
8	H	0.140
9	H	0.131
10	H	0.160
11	H	0.165
12	H	0.161

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

	x	y	z	Total
	2.380	1.293	0.125	2.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.705	-2.091	-0.955
y	-2.091	-37.574	-0.707
z	-0.955	-0.707	-36.903

Traceless
	x	y	z
x	-2.467	-2.091	-0.955
y	-2.091	0.730	-0.707
z	-0.955	-0.707	1.736

Polar
3z²-r²	3.473
x²-y²	-2.132
xy	-2.091
xz	-0.955
yz	-0.707

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

	x	y	z
x	11.656	0.219	-0.843
y	0.219	6.030	-0.326
z	-0.843	-0.326	6.398

<r²> (average value of r²) Å²

<r²>	233.544
(<r²>)^1/2	15.282

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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