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 HF/Def2TZVPP

	hartrees
Energy at 0K	-615.100240
Energy at 298.15K	-615.107606
HF Energy	-615.100240
Nuclear repulsion energy	206.189001

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3011	7.59
2	A'	3268	2962	23.31
3	A'	3231	2929	23.29
4	A'	3220	2918	22.81
5	A'	3157	2861	38.35
6	A'	1889	1712	1.62
7	A'	1609	1458	11.66
8	A'	1604	1454	2.00
9	A'	1540	1396	3.28
10	A'	1456	1320	30.14
11	A'	1442	1307	13.81
12	A'	1414	1281	4.74
13	A'	1199	1087	0.55
14	A'	1108	1004	12.18
15	A'	975	884	9.14
16	A'	758	687	26.32
17	A'	625	566	7.86
18	A'	358	324	1.67
19	A'	184	167	0.78
20	A"	3264	2958	7.08
21	A"	3201	2901	29.08
22	A"	1597	1448	6.22
23	A"	1310	1187	3.00
24	A"	1180	1070	4.25
25	A"	1096	994	40.26
26	A"	1046	948	0.17
27	A"	814	738	0.50
28	A"	260	236	4.89
29	A"	221	200	1.63
30	A"	121	110	1.33

Unscaled Zero Point Vibrational Energy (zpe) 23233.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 21058.7 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 HF/Def2TZVPP

A	B	C
0.36073	0.05990	0.05235

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.308	0.275	0.000
C2	0.000	1.004	0.000
C3	1.211	0.497	0.000
C4	2.469	1.312	0.000
Cl5	-1.181	-1.508	0.000
H6	-1.886	0.532	0.874
H7	-1.886	0.532	-0.874
H8	-0.126	2.075	0.000
H9	1.334	-0.570	0.000
H10	2.260	2.373	0.000
H11	3.072	1.082	0.872
H12	3.072	1.082	-0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4979	2.5289	3.9173	1.7875	1.0791	1.0791	2.1540	2.7736	4.1397	4.5385	4.5385
C2	1.4979		1.3126	2.4884	2.7760	2.1314	2.1314	1.0786	2.0631	2.6425	3.1942	3.1942
C3	2.5289	1.3126		1.4990	3.1211	3.2177	3.2177	2.0683	1.0743	2.1495	2.1370	2.1370
C4	3.9173	2.4884	1.4990		4.6123	4.5098	4.5098	2.7056	2.1976	1.0822	1.0847	1.0847
Cl5	1.7875	2.7760	3.1211	4.6123		2.3292	2.3292	3.7355	2.6837	5.1870	5.0552	5.0552
H6	1.0791	2.1314	3.2177	4.5098	2.3292		1.7488	2.4983	3.5133	4.6197	4.9879	5.2849
H7	1.0791	2.1314	3.2177	4.5098	2.3292	1.7488		2.4983	3.5133	4.6197	5.2849	4.9879
H8	2.1540	1.0786	2.0683	2.7056	3.7355	2.4983	2.4983		3.0214	2.4048	3.4604	3.4604
H9	2.7736	2.0631	1.0743	2.1976	2.6837	3.5133	3.5133	3.0214		3.0856	2.5519	2.5519
H10	4.1397	2.6425	2.1495	1.0822	5.1870	4.6197	4.6197	2.4048	3.0856		1.7568	1.7568
H11	4.5385	3.1942	2.1370	1.0847	5.0552	4.9879	5.2849	3.4604	2.5519	1.7568		1.7450
H12	4.5385	3.1942	2.1370	1.0847	5.0552	5.2849	4.9879	3.4604	2.5519	1.7568	1.7450

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	128.142	C1	C2	H8	112.425
C2	C1	Cl5	115.049	C2	C1	H6	110.555
C2	C1	H7	110.555	C2	C3	C4	124.387
C2	C3	H9	119.282	C3	C2	H8	119.433
C3	C4	H10	111.750	C3	C4	H11	110.584
C3	C4	H12	110.584	C4	C3	H9	116.331
Cl5	C1	H6	106.040	Cl5	C1	H7	106.040
H6	C1	H7	108.261	H10	C4	H11	108.336
H10	C4	H12	108.336	H11	C4	H12	107.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.086
2	C	-0.188
3	C	-0.046
4	C	-0.124
5	Cl	-0.186
6	H	0.081
7	H	0.081
8	H	0.051
9	H	0.066
10	H	0.056
11	H	0.063
12	H	0.063

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

	x	y	z	Total
	0.330	2.061	0.000	2.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.981	-2.832	0.000
y	-2.832	-39.148	0.000
z	0.000	0.000	-39.799

Traceless
	x	y	z
x	3.492	-2.832	0.000
y	-2.832	-1.258	0.000
z	0.000	0.000	-2.234

Polar
3z²-r²	-4.468
x²-y²	3.167
xy	-2.832
xz	0.000
yz	0.000

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

	x	y	z
x	10.608	0.400	0.000
y	0.400	9.059	0.000
z	0.000	0.000	6.353

<r²> (average value of r²) Å²

<r²>	209.767
(<r²>)^1/2	14.483

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-615.102765
Energy at 298.15K	-615.110100
HF Energy	-615.102765
Nuclear repulsion energy	202.186095

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	2998	20.52
2	A	3292	2984	1.53
3	A	3277	2971	22.22
4	A	3239	2935	17.59
5	A	3235	2932	18.75
6	A	3202	2902	27.42
7	A	3158	2862	36.16
8	A	1878	1702	9.93
9	A	1612	1462	8.31
10	A	1606	1456	7.37
11	A	1597	1448	6.82
12	A	1540	1396	2.91
13	A	1460	1324	10.42
14	A	1442	1307	1.09
15	A	1397	1266	52.04
16	A	1300	1179	1.25
17	A	1209	1096	0.98
18	A	1178	1067	3.66
19	A	1148	1040	2.34
20	A	1099	996	44.38
21	A	1029	933	5.67
22	A	966	876	2.22
23	A	877	795	12.50
24	A	746	676	74.45
25	A	526	476	1.64
26	A	382	346	3.74
27	A	297	269	2.50
28	A	227	205	0.81
29	A	171	155	2.30
30	A	97	87	0.42

Unscaled Zero Point Vibrational Energy (zpe) 23246.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 21070.9 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 HF/Def2TZVPP

A	B	C
0.50556	0.04916	0.04739

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.816	0.126
C2	0.521	0.150	0.442
C3	1.593	0.252	-0.313
C4	2.917	-0.382	-0.017
Cl5	-2.094	-0.390	-0.109
H6	-1.109	1.448	0.932
H7	-0.720	1.391	-0.783
H8	0.547	-0.430	1.348
H9	1.536	0.829	-1.222
H10	2.890	-0.946	0.906
H11	3.206	-1.052	-0.819
H12	3.693	0.372	0.065

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4901	2.4720	3.8831	1.8039	1.0776	1.0762	2.1888	2.6738	4.1391	4.4971	4.4890
C2	1.4901		1.3150	2.4970	2.7268	2.1400	2.1402	1.0758	2.0636	2.6505	3.2011	3.2016
C3	2.4720	1.3150		1.4978	3.7478	3.2060	2.6205	2.0777	1.0777	2.1452	2.1355	2.1374
C4	3.8831	2.4970	1.4978		5.0121	4.5228	4.1182	2.7354	2.1966	1.0818	1.0847	1.0847
Cl5	1.8039	2.7268	3.7478	5.0121		2.3307	2.3482	3.0163	3.9873	5.1160	5.3885	5.8395
H6	1.0776	2.1400	3.2060	4.5228	2.3307		1.7593	2.5377	3.4664	4.6599	5.2854	4.9964
H7	1.0762	2.1402	2.6205	4.1182	2.3482	1.7593		3.0758	2.3660	4.6196	4.6246	4.6079
H8	2.1888	1.0758	2.0777	2.7354	3.0163	2.5377	3.0758		3.0272	2.4389	3.4862	3.4904
H9	2.6738	2.0636	1.0777	2.1966	3.9873	3.4664	2.3660	3.0272		3.0834	2.5476	2.5534
H10	4.1391	2.6505	2.1452	1.0818	5.1160	4.6599	4.6196	2.4389	3.0834		1.7570	1.7571
H11	4.4971	3.2011	2.1355	1.0847	5.3885	5.2854	4.6246	3.4862	2.5476	1.7570		1.7459
H12	4.4890	3.2016	2.1374	1.0847	5.8395	4.9964	4.6079	3.4904	2.5534	1.7571	1.7459

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	123.473	C1	C2	H8	116.154
C2	C1	Cl5	111.392	C2	C1	H6	111.903
C2	C1	H7	112.007	C2	C3	C4	125.052
C2	C3	H9	118.853	C3	C2	H8	120.372
C3	C4	H10	111.500	C3	C4	H11	110.547
C3	C4	H12	110.697	C4	C3	H9	116.094
Cl5	C1	H6	105.163	Cl5	C1	H7	106.485
H6	C1	H7	109.534	H10	C4	H11	108.382
H10	C4	H12	108.395	H11	C4	H12	107.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.053
2	C	-0.121
3	C	-0.064
4	C	-0.130
5	Cl	-0.201
6	H	0.082
7	H	0.082
8	H	0.058
9	H	0.052
10	H	0.061
11	H	0.065
12	H	0.062

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

	x	y	z	Total
	2.222	1.276	0.171	2.568
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.612	-1.986	-1.173
y	-1.986	-38.088	-1.008
z	-1.173	-1.008	-37.569

Traceless
	x	y	z
x	-2.784	-1.986	-1.173
y	-1.986	1.003	-1.008
z	-1.173	-1.008	1.781

Polar
3z²-r²	3.561
x²-y²	-2.525
xy	-1.986
xz	-1.173
yz	-1.008

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

	x	y	z
x	12.127	0.415	-0.827
y	0.415	7.315	-0.142
z	-0.827	-0.142	7.294

<r²> (average value of r²) Å²

<r²>	230.662
(<r²>)^1/2	15.188

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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