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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-616.419211
Energy at 298.15K	-616.426161
HF Energy	-616.419211
Nuclear repulsion energy	203.910652

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3072	8.60
2	A'	3053	3036	21.47
3	A'	3053	3035	3.78
4	A'	2980	2963	21.10
5	A'	2957	2940	29.09
6	A'	1711	1701	0.64
7	A'	1412	1403	11.92
8	A'	1390	1382	1.59
9	A'	1343	1336	1.42
10	A'	1271	1264	0.04
11	A'	1253	1246	31.70
12	A'	1236	1229	8.52
13	A'	1100	1094	1.19
14	A'	1021	1015	13.72
15	A'	886	881	11.96
16	A'	696	692	20.16
17	A'	570	567	5.02
18	A'	326	324	1.22
19	A'	164	163	0.82
20	A"	3026	3009	5.51
21	A"	3017	3000	14.68
22	A"	1398	1390	6.54
23	A"	1137	1130	1.84
24	A"	1014	1008	0.03
25	A"	953	948	26.52
26	A"	898	893	0.07
27	A"	699	695	0.45
28	A"	236	235	3.04
29	A"	205	204	3.49
30	A"	119	118	1.12

Unscaled Zero Point Vibrational Energy (zpe) 21108.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20985.9 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.34386	0.05948	0.05171

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.308	0.000
C2	0.000	1.025	0.000
C3	1.230	0.482	0.000
C4	2.511	1.260	0.000
Cl5	-1.206	-1.499	0.000
H6	-1.918	0.577	0.894
H7	-1.918	0.577	-0.894
H8	-0.109	2.126	0.000
H9	1.310	-0.619	0.000
H10	2.336	2.354	0.000
H11	3.131	1.010	0.888
H12	3.131	1.010	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4999	2.5533	3.9454	1.8110	1.1099	1.1099	2.1830	2.7869	4.1873	4.5904	4.5904
C2	1.4999		1.3442	2.5222	2.7974	2.1630	2.1630	1.1068	2.1020	2.6876	3.2545	3.2545
C3	2.5533	1.3442		1.4992	3.1398	3.2736	3.2736	2.1203	1.1037	2.1746	2.1638	2.1638
C4	3.9454	2.5222	1.4992		4.6294	4.5699	4.5699	2.7596	2.2298	1.1083	1.1115	1.1115
Cl5	1.8110	2.7974	3.1398	4.6294		2.3703	2.3703	3.7878	2.6660	5.2339	5.0886	5.0886
H6	1.1099	2.1630	3.2736	4.5699	2.3703		1.7880	2.5439	3.5571	4.6959	5.0675	5.3717
H7	1.1099	2.1630	3.2736	4.5699	2.3703	1.7880		2.5439	3.5571	4.6959	5.3717	5.0675
H8	2.1830	1.1068	2.1203	2.7596	3.7878	2.5439	2.5439		3.0902	2.4552	3.5401	3.5401
H9	2.7869	2.1020	1.1037	2.2298	2.6660	3.5571	3.5571	3.0902		3.1449	2.5991	2.5991
H10	4.1873	2.6876	2.1746	1.1083	5.2339	4.6959	4.6959	2.4552	3.1449		1.7969	1.7969
H11	4.5904	3.2545	2.1638	1.1115	5.0886	5.0675	5.3717	3.5401	2.5991	1.7969		1.7762
H12	4.5904	3.2545	2.1638	1.1115	5.0886	5.3717	5.0675	3.5401	2.5991	1.7969	1.7762

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	127.648	C1	C2	H8	112.885
C2	C1	Cl5	114.998	C2	C1	H6	111.065
C2	C1	H7	111.065	C2	C3	C4	124.916
C2	C3	H9	118.011	C3	C2	H8	119.468
C3	C4	H10	112.152	C3	C4	H11	111.086
C3	C4	H12	111.086	C4	C3	H9	117.073
Cl5	C1	H6	105.974	Cl5	C1	H7	105.974
H6	C1	H7	107.307	H10	C4	H11	108.096
H10	C4	H12	108.096	H11	C4	H12	106.070

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.047
2	C	-0.049
3	C	-0.063
4	C	-0.014
5	Cl	-0.129
6	H	0.089
7	H	0.089
8	H	-0.006
9	H	0.002
10	H	0.027
11	H	0.050
12	H	0.050

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

	x	y	z	Total
	0.310	1.802	0.000	1.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.279	-2.312	0.000
y	-2.312	-38.318	0.000
z	0.000	0.000	-39.187

Traceless
	x	y	z
x	3.473	-2.312	0.000
y	-2.312	-1.085	0.000
z	0.000	0.000	-2.388

Polar
3z²-r²	-4.776
x²-y²	3.038
xy	-2.312
xz	0.000
yz	0.000

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

	x	y	z
x	10.805	0.571	0.000
y	0.571	9.024	0.000
z	0.000	0.000	5.201

<r²> (average value of r²) Å²

<r²>	212.017
(<r²>)^1/2	14.561

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-616.421082
Energy at 298.15K	-616.427979
HF Energy	-616.421082
Nuclear repulsion energy	199.430140

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3070	19.25
2	A	3071	3053	3.59
3	A	3069	3051	21.90
4	A	3052	3034	1.97
5	A	3019	3001	11.51
6	A	3007	2990	16.14
7	A	2959	2942	23.49
8	A	1691	1681	16.82
9	A	1410	1402	15.58
10	A	1402	1394	2.56
11	A	1397	1389	7.91
12	A	1342	1334	1.34
13	A	1276	1269	1.14
14	A	1270	1263	1.57
15	A	1200	1193	37.98
16	A	1155	1148	3.80
17	A	1088	1081	1.63
18	A	1072	1066	0.42
19	A	1011	1005	0.32
20	A	961	955	25.50
21	A	912	907	15.19
22	A	857	852	3.51
23	A	770	766	9.87
24	A	653	649	66.39
25	A	480	477	1.47
26	A	342	340	6.24
27	A	269	268	2.01
28	A	212	210	1.47
29	A	155	154	2.61
30	A	88	87	0.30

Unscaled Zero Point Vibrational Energy (zpe) 21137.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 21014.5 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.47795	0.04832	0.04659

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.840	0.095
C2	0.521	0.199	0.458
C3	1.611	0.220	-0.337
C4	2.938	-0.387	-0.002
Cl5	-2.113	-0.407	-0.097
H6	-1.144	1.524	0.883
H7	-0.717	1.383	-0.867
H8	0.563	-0.310	1.436
H9	1.533	0.726	-1.317
H10	2.931	-0.876	0.992
H11	3.230	-1.145	-0.761
H12	3.744	0.379	-0.006

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4892	2.5009	3.9103	1.8401	1.1072	1.1063	2.2150	2.7068	4.1798	4.5499	4.5416
C2	1.4892		1.3484	2.5292	2.7597	2.1702	2.1654	1.1040	2.1097	2.6923	3.2604	3.2605
C3	2.5009	1.3484		1.4976	3.7841	3.2830	2.6555	2.1265	1.1062	2.1702	2.1602	2.1643
C4	3.9103	2.5292	1.4976		5.0525	4.5938	4.1523	2.7778	2.2235	1.1077	1.1115	1.1115
Cl5	1.8401	2.7597	3.7841	5.0525		2.3715	2.3967	3.0858	4.0084	5.1817	5.4352	5.9102
H6	1.1072	2.1702	3.2830	4.5938	2.3715		1.8069	2.5660	3.5560	4.7309	5.3817	5.0986
H7	1.1063	2.1654	2.6555	4.1523	2.3967	1.8069		3.1319	2.3867	4.6762	4.6887	4.6527
H8	2.2150	1.1040	2.1265	2.7778	3.0858	2.5660	3.1319		3.0977	2.4750	3.5549	3.5597
H9	2.7068	2.1097	1.1062	2.2235	4.0084	3.5560	2.3867	3.0977		3.1391	2.5871	2.5938
H10	4.1798	2.6923	2.1702	1.1077	5.1817	4.7309	4.6762	2.4750	3.1391		1.7978	1.7978
H11	4.5499	3.2604	2.1602	1.1115	5.4352	5.3817	4.6887	3.5549	2.5871	1.7978		1.7764
H12	4.5416	3.2605	2.1643	1.1115	5.9102	5.0986	4.6527	3.5597	2.5938	1.7978	1.7764

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	123.533	C1	C2	H8	116.549
C2	C1	Cl5	111.542	C2	C1	H6	112.583
C2	C1	H7	112.244	C2	C3	C4	125.329
C2	C3	H9	118.187	C3	C2	H8	119.918
C3	C4	H10	111.946	C3	C4	H11	110.912
C3	C4	H12	111.234	C4	C3	H9	116.484
Cl5	C1	H6	104.383	Cl5	C1	H7	106.178
H6	C1	H7	109.436	H10	C4	H11	108.211
H10	C4	H12	108.213	H11	C4	H12	106.088

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.061
2	C	0.003
3	C	-0.068
4	C	-0.017
5	Cl	-0.145
6	H	0.087
7	H	0.070
8	H	-0.004
9	H	-0.006
10	H	0.035
11	H	0.055
12	H	0.052

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

	x	y	z	Total
	2.223	1.106	0.107	2.486
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.975	-1.928	-0.975
y	-1.928	-37.759	-0.657
z	-0.975	-0.657	-37.139

Traceless
	x	y	z
x	-1.526	-1.928	-0.975
y	-1.928	0.298	-0.657
z	-0.975	-0.657	1.228

Polar
3z²-r²	2.456
x²-y²	-1.216
xy	-1.928
xz	-0.975
yz	-0.657

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

	x	y	z
x	12.667	0.055	-0.767
y	0.055	6.543	-0.393
z	-0.767	-0.393	6.848

<r²> (average value of r²) Å²

<r²>	234.342
(<r²>)^1/2	15.308

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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