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 TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.873961
Energy at 298.15K	-616.881034
HF Energy	-616.873961
Nuclear repulsion energy	204.676575

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 TPSSh/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3059	9.21
2	A'	3119	3017	18.42
3	A'	3102	3001	22.50
4	A'	3057	2957	21.77
5	A'	3015	2916	36.38
6	A'	1743	1686	0.89
7	A'	1482	1434	11.22
8	A'	1465	1417	1.54
9	A'	1401	1355	2.11
10	A'	1330	1287	0.13
11	A'	1313	1270	26.05
12	A'	1282	1240	16.10
13	A'	1121	1084	0.46
14	A'	1044	1010	12.08
15	A'	906	876	10.45
16	A'	703	680	21.20
17	A'	576	557	6.03
18	A'	330	319	1.37
19	A'	169	163	0.85
20	A"	3107	3005	4.80
21	A"	3069	2969	21.84
22	A"	1468	1420	5.52
23	A"	1177	1139	2.98
24	A"	1059	1025	2.20
25	A"	985	952	33.38
26	A"	940	909	0.45
27	A"	725	701	0.58
28	A"	243	235	4.05
29	A"	210	203	2.35
30	A"	120	116	0.93

Unscaled Zero Point Vibrational Energy (zpe) 21710.8 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 21000.9 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 TPSSh/aug-cc-pVDZ

A	B	C
0.34368	0.06010	0.05216

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	0.315	0.000
C2	0.000	1.024	0.000
C3	1.220	0.476	0.000
C4	2.503	1.254	0.000
Cl5	-1.196	-1.494	0.000
H6	-1.910	0.571	0.891
H7	-1.910	0.571	-0.891
H8	-0.104	2.116	0.000
H9	1.302	-0.614	0.000
H10	2.321	2.337	0.000
H11	3.111	1.004	0.884
H12	3.111	1.004	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4995	2.5461	3.9381	1.8128	1.0978	1.0978	2.1734	2.7826	4.1657	4.5716	4.5716
C2	1.4995		1.3376	2.5139	2.7876	2.1552	2.1552	1.0966	2.0927	2.6665	3.2342	3.2342
C3	2.5461	1.3376		1.5009	3.1171	3.2552	3.2552	2.1080	1.0932	2.1627	2.1532	2.1532
C4	3.9381	2.5139	1.5009		4.6083	4.5534	4.5534	2.7465	2.2214	1.0985	1.1015	1.1015
Cl5	1.8128	2.7876	3.1171	4.6083		2.3590	2.3590	3.7710	2.6483	5.2005	5.0567	5.0567
H6	1.0978	2.1552	3.2552	4.5534	2.3590		1.7813	2.5374	3.5371	4.6700	5.0392	5.3425
H7	1.0978	2.1552	3.2552	4.5534	2.3590	1.7813		2.5374	3.5371	4.6700	5.3425	5.0392
H8	2.1734	1.0966	2.1080	2.7465	3.7710	2.5374	2.5374		3.0710	2.4353	3.5152	3.5152
H9	2.7826	2.0927	1.0932	2.2214	2.6483	3.5371	3.5371	3.0710		3.1225	2.5832	2.5832
H10	4.1657	2.6665	2.1627	1.0985	5.2005	4.6700	4.6700	2.4353	3.1225		1.7844	1.7844
H11	4.5716	3.2342	2.1532	1.1015	5.0567	5.0392	5.3425	3.5152	2.5832	1.7844		1.7679
H12	4.5716	3.2342	2.1532	1.1015	5.0567	5.3425	5.0392	3.5152	2.5832	1.7844	1.7679

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	127.560	C1	C2	H8	112.772
C2	C1	Cl5	114.284	C2	C1	H6	111.219
C2	C1	H7	111.219	C2	C3	C4	124.561
C2	C3	H9	118.501	C3	C2	H8	119.668
C3	C4	H10	111.667	C3	C4	H11	110.727
C3	C4	H12	110.727	C4	C3	H9	116.939
Cl5	C1	H6	105.644	Cl5	C1	H7	105.644
H6	C1	H7	108.447	H10	C4	H11	108.406
H10	C4	H12	108.406	H11	C4	H12	106.739

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.193
2	C	0.924
3	C	0.581
4	C	0.028
5	Cl	-0.070
6	H	0.091
7	H	0.091
8	H	-0.643
9	H	-0.586
10	H	-0.211
11	H	-0.006
12	H	-0.006

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

	x	y	z	Total
	0.359	2.009	0.000	2.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.071	0.780	0.000
y	0.780	10.253	0.000
z	0.000	0.000	7.457

<r²> (average value of r²) Å²

<r²>	210.632
(<r²>)^1/2	14.513

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.876367
Energy at 298.15K	-616.883364
HF Energy	-616.876367
Nuclear repulsion energy	200.093118

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 TPSSh/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3058	18.56
2	A	3146	3043	2.51
3	A	3132	3029	28.07
4	A	3106	3005	9.01
5	A	3082	2981	15.89
6	A	3066	2966	19.57
7	A	3012	2914	30.96
8	A	1724	1668	15.90
9	A	1479	1431	14.37
10	A	1468	1420	2.15
11	A	1467	1419	6.47
12	A	1399	1353	1.91
13	A	1334	1291	2.03
14	A	1328	1285	0.34
15	A	1246	1205	43.90
16	A	1192	1153	3.44
17	A	1107	1071	0.83
18	A	1099	1063	2.30
19	A	1055	1021	2.87
20	A	993	960	35.51
21	A	941	910	10.08
22	A	882	853	3.73
23	A	791	765	10.87
24	A	655	634	73.80
25	A	484	468	1.40
26	A	345	334	6.14
27	A	272	263	1.95
28	A	213	206	1.06
29	A	156	151	2.98
30	A	90	87	0.41

Unscaled Zero Point Vibrational Energy (zpe) 21711.8 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 21001.9 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 TPSSh/aug-cc-pVDZ

A	B	C
0.47563	0.04875	0.04694

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.849	0.089
C2	0.521	0.206	0.456
C3	1.602	0.221	-0.338
C4	2.928	-0.391	0.000
Cl5	-2.103	-0.410	-0.094
H6	-1.145	1.522	0.867
H7	-0.719	1.368	-0.872
H8	0.560	-0.289	1.431
H9	1.528	0.713	-1.314
H10	2.911	-0.865	0.990
H11	3.206	-1.152	-0.747
H12	3.725	0.369	-0.009

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4881	2.4906	3.9016	1.8429	1.0954	1.0943	2.2049	2.6962	4.1590	4.5286	4.5219
C2	1.4881		1.3416	2.5218	2.7516	2.1628	2.1571	1.0935	2.0992	2.6728	3.2403	3.2419
C3	2.4906	1.3416		1.4995	3.7666	3.2703	2.6433	2.1153	1.0957	2.1583	2.1502	2.1539
C4	3.9016	2.5218	1.4995		5.0327	4.5834	4.1422	2.7687	2.2157	1.0979	1.1015	1.1015
Cl5	1.8429	2.7516	3.7666	5.0327		2.3614	2.3848	3.0712	3.9925	5.1502	5.4005	5.8812
H6	1.0954	2.1628	3.2703	4.5834	2.3614		1.7978	2.5505	3.5442	4.7082	5.3561	5.0814
H7	1.0943	2.1571	2.6433	4.1422	2.3848	1.7978		3.1120	2.3816	4.6510	4.6657	4.6360
H8	2.2049	1.0935	2.1153	2.7687	3.0712	2.5505	3.1120		3.0784	2.4602	3.5335	3.5391
H9	2.6962	2.0992	1.0957	2.2157	3.9925	3.5442	2.3816	3.0784		3.1170	2.5722	2.5787
H10	4.1590	2.6728	2.1583	1.0979	5.1502	4.7082	4.6510	2.4602	3.1170		1.7850	1.7851
H11	4.5286	3.2403	2.1502	1.1015	5.4005	5.3561	4.6657	3.5335	2.5722	1.7850		1.7682
H12	4.5219	3.2419	2.1539	1.1015	5.8812	5.0814	4.6360	3.5391	2.5787	1.7851	1.7682

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	123.243	C1	C2	H8	116.486
C2	C1	Cl5	110.944	C2	C1	H6	112.802
C2	C1	H7	112.398	C2	C3	C4	125.056
C2	C3	H9	118.569	C3	C2	H8	120.270
C3	C4	H10	111.454	C3	C4	H11	110.579
C3	C4	H12	110.879	C4	C3	H9	116.375
Cl5	C1	H6	104.047	Cl5	C1	H7	105.725
H6	C1	H7	110.376	H10	C4	H11	108.501
H10	C4	H12	108.509	H11	C4	H12	106.763

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.035
2	C	1.114
3	C	0.623
4	C	0.094
5	Cl	-0.141
6	H	-0.067
7	H	-0.165
8	H	-0.573
9	H	-0.632
10	H	-0.199
11	H	-0.009
12	H	-0.009

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

	x	y	z	Total
	2.359	1.216	0.106	2.656
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.235	0.116	-0.661
y	0.116	8.449	-0.132
z	-0.661	-0.132	8.453

<r²> (average value of r²) Å²

<r²>	233.061
(<r²>)^1/2	15.266

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

using model chemistry: TPSSh/aug-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: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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