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 wB97X-D/TZVP

	hartrees
Energy at 0K	-616.827824
Energy at 298.15K	-616.834854
HF Energy	-616.827824
Nuclear repulsion energy	205.554069

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3050	6.54
2	A'	3152	3010	13.65
3	A'	3135	2994	17.48
4	A'	3091	2951	16.50
5	A'	3046	2909	26.78
6	A'	1786	1705	1.02
7	A'	1499	1432	15.86
8	A'	1479	1412	3.79
9	A'	1429	1365	4.10
10	A'	1368	1306	2.77
11	A'	1346	1286	27.60
12	A'	1323	1264	6.78
13	A'	1135	1084	0.26
14	A'	1063	1015	11.92
15	A'	933	891	9.55
16	A'	731	698	20.85
17	A'	599	572	4.87
18	A'	346	330	1.15
19	A'	187	178	0.82
20	A"	3141	3000	4.22
21	A"	3106	2967	16.71
22	A"	1485	1418	9.33
23	A"	1217	1162	3.18
24	A"	1079	1031	0.96
25	A"	992	947	45.04
26	A"	956	913	0.14
27	A"	736	703	0.40
28	A"	238	227	6.21
29	A"	175	167	0.65
30	A"	74	71	1.85

Unscaled Zero Point Vibrational Energy (zpe) 22019.8 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 21028.9 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 wB97X-D/TZVP

A	B	C
0.35166	0.06016	0.05237

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.299	0.000
C2	0.000	1.016	0.000
C3	1.211	0.483	0.000
C4	2.482	1.273	0.000
Cl5	-1.186	-1.498	0.000
H6	-1.892	0.566	0.883
H7	-1.892	0.566	-0.883
H8	-0.115	2.099	0.000
H9	1.313	-0.599	0.000
H10	2.291	2.347	0.000
H11	3.085	1.031	0.879
H12	3.085	1.031	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4953	2.5294	3.9176	1.8009	1.0896	1.0896	2.1620	2.7745	4.1443	4.5436	4.5436
C2	1.4953		1.3228	2.4957	2.7794	2.1356	2.1356	1.0891	2.0812	2.6493	3.2079	3.2079
C3	2.5294	1.3228		1.4972	3.1090	3.2267	3.2267	2.0901	1.0862	2.1545	2.1416	2.1416
C4	3.9176	2.4957	1.4972		4.5971	4.5181	4.5181	2.7253	2.2065	1.0911	1.0928	1.0928
Cl5	1.8009	2.7794	3.1090	4.5971		2.3532	2.3532	3.7528	2.6562	5.1835	5.0406	5.0406
H6	1.0896	2.1356	3.2267	4.5181	2.3532		1.7660	2.5074	3.5227	4.6308	4.9986	5.3000
H7	1.0896	2.1356	3.2267	4.5181	2.3532	1.7660		2.5074	3.5227	4.6308	5.3000	4.9986
H8	2.1620	1.0891	2.0901	2.7253	3.7528	2.5074	2.5074		3.0521	2.4181	3.4860	3.4860
H9	2.7745	2.0812	1.0862	2.2065	2.6562	3.5227	3.5227	3.0521		3.1034	2.5625	2.5625
H10	4.1443	2.6493	2.1545	1.0911	5.1835	4.6308	4.6308	2.4181	3.1034		1.7708	1.7708
H11	4.5436	3.2079	2.1416	1.0928	5.0406	4.9986	5.3000	3.4860	2.5625	1.7708		1.7577
H12	4.5436	3.2079	2.1416	1.0928	5.0406	5.3000	4.9986	3.4860	2.5625	1.7708	1.7577

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	127.570	C1	C2	H8	112.614
C2	C1	Cl5	114.644	C2	C1	H6	110.433
C2	C1	H7	110.433	C2	C3	C4	124.381
C2	C3	H9	119.197	C3	C2	H8	119.816
C3	C4	H10	111.729	C3	C4	H11	110.585
C3	C4	H12	110.585	C4	C3	H9	116.422
Cl5	C1	H6	106.387	Cl5	C1	H7	106.387
H6	C1	H7	108.264	H10	C4	H11	108.359
H10	C4	H12	108.359	H11	C4	H12	107.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.226
3	C	-0.057
4	C	-0.399
5	Cl	-0.138
6	H	0.158
7	H	0.158
8	H	0.148
9	H	0.157
10	H	0.127
11	H	0.131
12	H	0.131

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

	x	y	z	Total
	0.309	2.033	0.000	2.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.526	-2.683	0.000
y	-2.683	-38.623	0.000
z	0.000	0.000	-39.516

Traceless
	x	y	z
x	3.544	-2.683	0.000
y	-2.683	-1.102	0.000
z	0.000	0.000	-2.442

Polar
3z²-r²	-4.884
x²-y²	3.097
xy	-2.683
xz	0.000
yz	0.000

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

	x	y	z
x	10.632	0.325	0.000
y	0.325	9.067	0.000
z	0.000	0.000	6.111

<r²> (average value of r²) Å²

<r²>	209.578
(<r²>)^1/2	14.477

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-616.829853
Energy at 298.15K	-616.836997
HF Energy	-616.829853
Nuclear repulsion energy

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3045	14.66
2	A	3174	3031	2.93
3	A	3160	3018	25.75
4	A	3142	3000	4.16
5	A	3117	2977	13.72
6	A	3116	2976	16.24
7	A	3055	2918	23.09
8	A	1766	1687	12.69
9	A	1503	1436	17.37
10	A	1494	1427	8.25
11	A	1492	1424	5.98
12	A	1429	1365	3.51
13	A	1360	1299	6.56
14	A	1349	1288	1.46
15	A	1300	1242	38.04
16	A	1216	1161	2.93
17	A	1134	1083	0.70
18	A	1105	1055	2.17
19	A	1086	1038	1.30
20	A	1017	971	45.37
21	A	963	920	10.83
22	A	903	862	2.60
23	A	822	785	13.02
24	A	711	679	57.59
25	A	503	481	1.73
26	A	362	345	3.57
27	A	281	268	2.14
28	A	220	210	1.06
29	A	171	163	2.73
30	A	94	89	0.44

Unscaled Zero Point Vibrational Energy (zpe) 22116.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 21121.5 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 wB97X-D/TZVP

A	B	C
0.48996	0.04912	0.04733

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	0.831	0.105
C2	0.522	0.182	0.450
C3	1.596	0.233	-0.327
C4	2.917	-0.386	-0.008
Cl5	-2.097	-0.400	-0.100
H6	-1.117	1.496	0.893
H7	-0.710	1.377	-0.833
H8	0.557	-0.347	1.398
H9	1.527	0.757	-1.278
H10	2.899	-0.892	0.958
H11	3.197	-1.115	-0.772
H12	3.706	0.370	0.015

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4855	2.4772	3.8837	1.8226	1.0878	1.0874	2.1953	2.6818	4.1414	4.5037	4.4992
C2	1.4855		1.3264	2.5039	2.7386	2.1470	2.1433	1.0865	2.0804	2.6575	3.2139	3.2190
C3	2.4772	1.3264		1.4939	3.7536	3.2316	2.6236	2.0955	1.0883	2.1485	2.1396	2.1420
C4	3.8837	2.5039	1.4939		5.0155	4.5419	4.1171	2.7472	2.2032	1.0906	1.0930	1.0929
Cl5	1.8226	2.7386	3.7536	5.0155		2.3537	2.3708	3.0484	3.9832	5.1308	5.3841	5.8551
H6	1.0878	2.1470	3.2316	4.5419	2.3537		1.7771	2.5410	3.5001	4.6728	5.3102	5.0296
H7	1.0874	2.1433	2.6236	4.1171	2.3708	1.7771		3.0918	2.3641	4.6245	4.6346	4.6079
H8	2.1953	1.0865	2.0955	2.7472	3.0484	2.5410	3.0918		3.0535	2.4441	3.5022	3.5131
H9	2.6818	2.0804	1.0883	2.2032	3.9832	3.5001	2.3641	3.0535		3.0991	2.5592	2.5625
H10	4.1414	2.6575	2.1485	1.0906	5.1308	4.6728	4.6245	2.4441	3.0991		1.7702	1.7706
H11	4.5037	3.2139	2.1396	1.0930	5.3841	5.3102	4.6346	3.5022	2.5592	1.7702		1.7568
H12	4.4992	3.2190	2.1420	1.0929	5.8551	5.0296	4.6079	3.5131	2.5625	1.7706	1.7568

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	123.423	C1	C2	H8	116.337
C2	C1	Cl5	111.351	C2	C1	H6	112.170
C2	C1	H7	111.891	C2	C3	C4	125.100
C2	C3	H9	118.655	C3	C2	H8	120.238
C3	C4	H10	111.517	C3	C4	H11	110.651
C3	C4	H12	110.847	C4	C3	H9	116.245
Cl5	C1	H6	105.126	Cl5	C1	H7	106.363
H6	C1	H7	109.570	H10	C4	H11	108.330
H10	C4	H12	108.370	H11	C4	H12	106.969

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.131
3	C	-0.109
4	C	-0.391
5	Cl	-0.147
6	H	0.164
7	H	0.162
8	H	0.157
9	H	0.143
10	H	0.132
11	H	0.134
12	H	0.131

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

	x	y	z	Total
	2.261	1.246	0.118	2.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.909	-2.093	-1.053
y	-2.093	-37.875	-0.887
z	-1.053	-0.887	-37.156

Traceless
	x	y	z
x	-2.393	-2.093	-1.053
y	-2.093	0.657	-0.887
z	-1.053	-0.887	1.736

Polar
3z²-r²	3.471
x²-y²	-2.033
xy	-2.093
xz	-1.053
yz	-0.887

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

	x	y	z
x	12.261	0.365	-0.861
y	0.365	7.158	-0.136
z	-0.861	-0.136	7.234

<r²> (average value of r²) Å²

<r²>	230.952
(<r²>)^1/2	15.197

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

using model chemistry: wB97X-D/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: wB97X-D/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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