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/cc-pVDZ

	hartrees
Energy at 0K	-616.845620
Energy at 298.15K	-616.852690
HF Energy	-616.845620
Nuclear repulsion energy	204.147291

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3069	7.38
2	A'	3118	3024	16.60
3	A'	3106	3012	15.19
4	A'	3055	2963	20.82
5	A'	3017	2927	30.72
6	A'	1759	1706	0.80
7	A'	1462	1418	11.27
8	A'	1446	1403	1.04
9	A'	1398	1356	1.30
10	A'	1321	1282	0.33
11	A'	1306	1267	32.77
12	A'	1282	1244	10.36
13	A'	1121	1087	0.32
14	A'	1046	1014	13.05
15	A'	910	883	10.40
16	A'	703	682	20.59
17	A'	581	563	6.66
18	A'	334	324	1.40
19	A'	170	165	0.84
20	A"	3100	3007	7.19
21	A"	3070	2978	19.37
22	A"	1450	1407	6.02
23	A"	1180	1144	1.98
24	A"	1059	1027	0.26
25	A"	991	962	26.19
26	A"	936	908	0.02
27	A"	732	710	0.46
28	A"	242	235	3.41
29	A"	210	204	2.50
30	A"	119	116	1.28

Unscaled Zero Point Vibrational Energy (zpe) 21693.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 21042.3 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/cc-pVDZ

A	B	C
0.34630	0.05940	0.05169

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.303	0.000
C2	0.000	1.022	0.000
C3	1.225	0.491	0.000
C4	2.501	1.280	0.000
Cl5	-1.200	-1.509	0.000
H6	-1.911	0.565	0.889
H7	-1.911	0.565	-0.889
H8	-0.115	2.115	0.000
H9	1.320	-0.600	0.000
H10	2.316	2.366	0.000
H11	3.117	1.037	0.884
H12	3.117	1.037	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5001	2.5484	3.9404	1.8157	1.1012	1.1012	2.1744	2.7863	4.1769	4.5794	4.5794
C2	1.5001		1.3356	2.5143	2.8016	2.1567	2.1567	1.0990	2.0916	2.6770	3.2397	3.2397
C3	2.5484	1.3356		1.5002	3.1434	3.2607	3.2607	2.1062	1.0952	2.1688	2.1580	2.1580
C4	3.9404	2.5143	1.5002		4.6342	4.5571	4.5571	2.7464	2.2207	1.1013	1.1044	1.1044
Cl5	1.8157	2.8016	3.1434	4.6342		2.3662	2.3662	3.7834	2.6784	5.2319	5.0886	5.0886
H6	1.1012	2.1567	3.2607	4.5571	2.3662		1.7777	2.5335	3.5477	4.6794	5.0498	5.3520
H7	1.1012	2.1567	3.2607	4.5571	2.3662	1.7777		2.5335	3.5477	4.6794	5.3520	5.0498
H8	2.1744	1.0990	2.1062	2.7464	3.7834	2.5335	2.5335		3.0715	2.4438	3.5201	3.5201
H9	2.7863	2.0916	1.0952	2.2207	2.6784	3.5477	3.5477	3.0715		3.1287	2.5865	2.5865
H10	4.1769	2.6770	2.1688	1.1013	5.2319	4.6794	4.6794	2.4438	3.1287		1.7859	1.7859
H11	4.5794	3.2397	2.1580	1.1044	5.0886	5.0498	5.3520	3.5201	2.5865	1.7859		1.7678
H12	4.5794	3.2397	2.1580	1.1044	5.0886	5.3520	5.0498	3.5201	2.5865	1.7859	1.7678

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	127.874	C1	C2	H8	112.652
C2	C1	Cl5	114.993	C2	C1	H6	111.076
C2	C1	H7	111.076	C2	C3	C4	124.803
C2	C3	H9	118.402	C3	C2	H8	119.473
C3	C4	H10	112.052	C3	C4	H11	110.985
C3	C4	H12	110.985	C4	C3	H9	116.795
Cl5	C1	H6	105.807	Cl5	C1	H7	105.807
H6	C1	H7	107.636	H10	C4	H11	108.132
H10	C4	H12	108.132	H11	C4	H12	106.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.002
2	C	-0.045
3	C	-0.053
4	C	0.030
5	Cl	-0.147
6	H	0.075
7	H	0.075
8	H	-0.017
9	H	-0.007
10	H	0.014
11	H	0.036
12	H	0.036

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

	x	y	z	Total
	0.307	1.875	0.000	1.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.489	-2.468	0.000
y	-2.468	-38.571	0.000
z	0.000	0.000	-39.175

Traceless
	x	y	z
x	3.384	-2.468	0.000
y	-2.468	-1.239	0.000
z	0.000	0.000	-2.145

Polar
3z²-r²	-4.289
x²-y²	3.082
xy	-2.468
xz	0.000
yz	0.000

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

	x	y	z
x	10.370	0.460	0.000
y	0.460	8.831	0.000
z	0.000	0.000	5.107

<r²> (average value of r²) Å²

<r²>	212.009
(<r²>)^1/2	14.561

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-616.847879
Energy at 298.15K	-616.854892
HF Energy	-616.847879
Nuclear repulsion energy	199.812169

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3061	19.81
2	A	3140	3046	2.11
3	A	3129	3035	25.13
4	A	3109	3016	3.95
5	A	3080	2987	16.23
6	A	3071	2979	16.96
7	A	3018	2928	26.23
8	A	1740	1688	15.23
9	A	1461	1417	13.64
10	A	1455	1411	2.60
11	A	1449	1405	7.15
12	A	1395	1353	1.09
13	A	1324	1284	2.03
14	A	1317	1278	1.38
15	A	1249	1212	43.86
16	A	1190	1154	3.41
17	A	1106	1073	0.62
18	A	1099	1066	1.83
19	A	1056	1024	0.50
20	A	996	966	26.00
21	A	943	915	11.45
22	A	884	857	3.51
23	A	799	775	9.23
24	A	664	644	69.17
25	A	492	477	1.55
26	A	349	339	5.81
27	A	277	269	1.96
28	A	215	209	1.18
29	A	158	153	2.57
30	A	89	86	0.26

Unscaled Zero Point Vibrational Energy (zpe) 21703.8 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 21052.7 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/cc-pVDZ

A	B	C
0.48011	0.04844	0.04667

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.841	0.095
C2	0.525	0.199	0.454
C3	1.607	0.222	-0.335
C4	2.935	-0.389	-0.002
Cl5	-2.112	-0.406	-0.096
H6	-1.136	1.517	0.880
H7	-0.718	1.379	-0.860
H8	0.564	-0.310	1.424
H9	1.535	0.727	-1.308
H10	2.925	-0.878	0.984
H11	3.221	-1.141	-0.759
H12	3.735	0.373	-0.002

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4894	2.4939	3.9049	1.8423	1.0988	1.0978	2.2066	2.7003	4.1712	4.5374	4.5298
C2	1.4894		1.3393	2.5220	2.7613	2.1635	2.1601	1.0962	2.0977	2.6835	3.2457	3.2463
C3	2.4939	1.3393		1.4988	3.7800	3.2683	2.6502	2.1133	1.0983	2.1648	2.1547	2.1584
C4	3.9049	2.5220	1.4988		5.0482	4.5813	4.1483	2.7682	2.2158	1.1007	1.1044	1.1044
Cl5	1.8423	2.7613	3.7800	5.0482		2.3673	2.3909	3.0792	4.0067	5.1735	5.4248	5.8994
H6	1.0988	2.1635	3.2683	4.5813	2.3673		1.7946	2.5545	3.5417	4.7166	5.3611	5.0808
H7	1.0978	2.1601	2.6502	4.1483	2.3909	1.7946		3.1167	2.3878	4.6659	4.6781	4.6451
H8	2.2066	1.0962	2.1133	2.7682	3.0792	2.5545	3.1167		3.0789	2.4685	3.5380	3.5432
H9	2.7003	2.0977	1.0983	2.2158	4.0067	3.5417	2.3878	3.0789		3.1241	2.5761	2.5824
H10	4.1712	2.6835	2.1648	1.1007	5.1735	4.7166	4.6659	2.4685	3.1241		1.7866	1.7867
H11	4.5374	3.2457	2.1547	1.1044	5.4248	5.3611	4.6781	3.5380	2.5761	1.7866		1.7684
H12	4.5298	3.2463	2.1584	1.1044	5.8994	5.0808	4.6451	3.5432	2.5824	1.7867	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	123.595	C1	C2	H8	116.347
C2	C1	Cl5	111.518	C2	C1	H6	112.550
C2	C1	H7	112.337	C2	C3	C4	125.304
C2	C3	H9	118.426	C3	C2	H8	120.058
C3	C4	H10	111.850	C3	C4	H11	110.819
C3	C4	H12	111.110	C4	C3	H9	116.270
Cl5	C1	H6	104.341	Cl5	C1	H7	106.035
H6	C1	H7	109.570	H10	C4	H11	108.231
H10	C4	H12	108.240	H11	C4	H12	106.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.010
2	C	0.007
3	C	-0.059
4	C	0.027
5	Cl	-0.163
6	H	0.073
7	H	0.057
8	H	-0.014
9	H	-0.017
10	H	0.021
11	H	0.040
12	H	0.037

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

	x	y	z	Total
	2.233	1.175	0.112	2.526
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.466	-1.938	-0.989
y	-1.938	-37.762	-0.658
z	-0.989	-0.658	-37.166

Traceless
	x	y	z
x	-2.002	-1.938	-0.989
y	-1.938	0.555	-0.658
z	-0.989	-0.658	1.448

Polar
3z²-r²	2.896
x²-y²	-1.705
xy	-1.938
xz	-0.989
yz	-0.658

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

	x	y	z
x	12.139	0.163	-0.808
y	0.163	6.418	-0.366
z	-0.808	-0.366	6.704

<r²> (average value of r²) Å²

<r²>	233.877
(<r²>)^1/2	15.293

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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