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 B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.518774
Energy at 298.15K	-616.525882
HF Energy	-616.278872
Nuclear repulsion energy	204.547301

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 B2PLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3195	5.80
2	A'	3148	3148	14.45
3	A'	3131	3131	17.47
4	A'	3084	3084	18.24
5	A'	3041	3041	30.00
6	A'	1743	1743	0.69
7	A'	1480	1480	12.07
8	A'	1466	1466	2.24
9	A'	1404	1404	3.00
10	A'	1332	1332	1.79
11	A'	1321	1321	25.95
12	A'	1295	1295	10.16
13	A'	1128	1128	0.38
14	A'	1054	1054	11.63
15	A'	915	915	9.44
16	A'	712	712	19.61
17	A'	583	583	5.36
18	A'	337	337	1.25
19	A'	175	175	0.79
20	A"	3137	3137	2.91
21	A"	3103	3103	16.63
22	A"	1465	1465	6.31
23	A"	1191	1191	2.69
24	A"	1063	1063	1.51
25	A"	983	983	35.80
26	A"	950	950	0.10
27	A"	731	731	0.53
28	A"	244	244	4.17
29	A"	209	209	2.19
30	A"	119	119	0.97

Unscaled Zero Point Vibrational Energy (zpe) 21869.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21869.3 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 B2PLYP/aug-cc-pVDZ

A	B	C
0.34495	0.05989	0.05203

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	0.310	0.000
C2	0.000	1.022	0.000
C3	1.223	0.476	0.000
C4	2.502	1.264	0.000
Cl5	-1.197	-1.498	0.000
H6	-1.908	0.570	0.890
H7	-1.908	0.570	-0.890
H8	-0.102	2.114	0.000
H9	1.311	-0.613	0.000
H10	2.310	2.345	0.000
H11	3.111	1.020	0.884
H12	3.111	1.020	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5007	2.5495	3.9402	1.8117	1.0971	1.0971	2.1769	2.7885	4.1627	4.5746	4.5746
C2	1.5007		1.3399	2.5139	2.7902	2.1529	2.1529	1.0962	2.0957	2.6623	3.2342	3.2342
C3	2.5495	1.3399		1.5020	3.1235	3.2563	3.2563	2.1071	1.0923	2.1622	2.1542	2.1542
C4	3.9402	2.5139	1.5020		4.6167	4.5519	4.5519	2.7399	2.2229	1.0982	1.1004	1.1004
Cl5	1.8117	2.7902	3.1235	4.6167		2.3605	2.3605	3.7739	2.6597	5.2031	5.0680	5.0680
H6	1.0971	2.1529	3.2563	4.5519	2.3605		1.7792	2.5364	3.5424	4.6620	5.0389	5.3418
H7	1.0971	2.1529	3.2563	4.5519	2.3605	1.7792		2.5364	3.5424	4.6620	5.3418	5.0389
H8	2.1769	1.0962	2.1071	2.7399	3.7739	2.5364	2.5364		3.0710	2.4239	3.5076	3.5076
H9	2.7885	2.0957	1.0923	2.2229	2.6597	3.5424	3.5424	3.0710		3.1222	2.5863	2.5863
H10	4.1627	2.6623	2.1622	1.0982	5.2031	4.6620	4.6620	2.4239	3.1222		1.7825	1.7825
H11	4.5746	3.2342	2.1542	1.1004	5.0680	5.0389	5.3418	3.5076	2.5863	1.7825		1.7673
H12	4.5746	3.2342	2.1542	1.1004	5.0680	5.3418	5.0389	3.5076	2.5863	1.7825	1.7673

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	127.584	C1	C2	H8	112.994
C2	C1	Cl5	114.449	C2	C1	H6	110.982
C2	C1	H7	110.982	C2	C3	C4	124.305
C2	C3	H9	118.651	C3	C2	H8	119.422
C3	C4	H10	111.570	C3	C4	H11	110.795
C3	C4	H12	110.795	C4	C3	H9	117.044
Cl5	C1	H6	105.855	Cl5	C1	H7	105.855
H6	C1	H7	108.360	H10	C4	H11	108.337
H10	C4	H12	108.337	H11	C4	H12	106.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.010
2	C	0.873
3	C	0.539
4	C	0.314
5	Cl	-0.039
6	H	0.029
7	H	0.029
8	H	-0.696
9	H	-0.627
10	H	-0.276
11	H	-0.067
12	H	-0.067

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

	x	y	z	Total
	0.340	1.980	0.000	2.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.569	-2.721	0.000
y	-2.721	-39.373	0.000
z	0.000	0.000	-40.235

Traceless
	x	y	z
x	3.235	-2.721	0.000
y	-2.721	-0.971	0.000
z	0.000	0.000	-2.264

Polar
3z²-r²	-4.528
x²-y²	2.804
xy	-2.721
xz	0.000
yz	0.000

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

	x	y	z
x	11.806	0.711	0.000
y	0.711	10.181	0.000
z	0.000	0.000	7.431

<r²> (average value of r²) Å²

<r²>	211.426
(<r²>)^1/2	14.540

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-616.521091
Energy at 298.15K	-616.528143
HF Energy	-616.281428
Nuclear repulsion energy	200.138672

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 B2PLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3186	13.99
2	A	3171	3171	1.54
3	A	3160	3160	20.81
4	A	3136	3136	7.59
5	A	3106	3106	12.76
6	A	3103	3103	15.98
7	A	3042	3042	25.47
8	A	1728	1728	13.08
9	A	1478	1478	14.63
10	A	1469	1469	2.70
11	A	1464	1464	7.10
12	A	1402	1402	2.33
13	A	1340	1340	2.71
14	A	1328	1328	0.67
15	A	1263	1263	41.44
16	A	1200	1200	2.82
17	A	1118	1118	0.71
18	A	1108	1108	2.06
19	A	1061	1061	1.86
20	A	989	989	37.92
21	A	950	950	9.55
22	A	890	890	3.00
23	A	796	796	11.78
24	A	676	676	63.30
25	A	494	494	1.32
26	A	354	354	4.39
27	A	280	280	2.12
28	A	214	214	1.01
29	A	160	160	2.55
30	A	90	90	0.40

Unscaled Zero Point Vibrational Energy (zpe) 21877.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21877.6 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 B2PLYP/aug-cc-pVDZ

A	B	C
0.48010	0.04866	0.04687

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	0.841	0.104
C2	0.520	0.188	0.456
C3	1.606	0.233	-0.333
C4	2.931	-0.390	-0.006
Cl5	-2.106	-0.405	-0.100
H6	-1.136	1.506	0.895
H7	-0.715	1.383	-0.845
H8	0.557	-0.343	1.411
H9	1.534	0.760	-1.291
H10	2.904	-0.898	0.967
H11	3.216	-1.125	-0.774
H12	3.727	0.369	0.020

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4900	2.4935	3.9044	1.8363	1.0952	1.0945	2.2082	2.6968	4.1573	4.5320	4.5251
C2	1.4900		1.3433	2.5222	2.7484	2.1614	2.1551	1.0935	2.0993	2.6690	3.2407	3.2420
C3	2.4935	1.3433		1.5006	3.7735	3.2628	2.6399	2.1156	1.0953	2.1574	2.1517	2.1548
C4	3.9044	2.5222	1.5006		5.0379	4.5768	4.1400	2.7656	2.2194	1.0977	1.1004	1.1004
Cl5	1.8363	2.7484	3.7735	5.0379		2.3625	2.3846	3.0621	4.0031	5.1458	5.4118	5.8854
H6	1.0952	2.1614	3.2628	4.5768	2.3625		1.7945	2.5589	3.5303	4.7013	5.3517	5.0703
H7	1.0945	2.1551	2.6399	4.1400	2.3846	1.7945		3.1120	2.3757	4.6453	4.6627	4.6376
H8	2.2082	1.0935	2.1156	2.7656	3.0621	2.5589	3.1120		3.0778	2.4525	3.5292	3.5347
H9	2.6968	2.0993	1.0953	2.2194	4.0031	3.5303	2.3757	3.0778		3.1181	2.5784	2.5848
H10	4.1573	2.6690	2.1574	1.0977	5.1458	4.7013	4.6453	2.4525	3.1181		1.7830	1.7830
H11	4.5320	3.2407	2.1517	1.1004	5.4118	5.3517	4.6627	3.5292	2.5784	1.7830		1.7679
H12	4.5251	3.2420	2.1548	1.1004	5.8854	5.0703	4.6376	3.5347	2.5848	1.7830	1.7679

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	123.217	C1	C2	H8	116.623
C2	C1	Cl5	111.005	C2	C1	H6	112.559
C2	C1	H7	112.083	C2	C3	C4	124.881
C2	C3	H9	118.476	C3	C2	H8	120.159
C3	C4	H10	111.319	C3	C4	H11	110.692
C3	C4	H12	110.947	C4	C3	H9	116.643
Cl5	C1	H6	104.542	Cl5	C1	H7	106.126
H6	C1	H7	110.076	H10	C4	H11	108.420
H10	C4	H12	108.421	H11	C4	H12	106.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.169
2	C	1.024
3	C	0.604
4	C	0.378
5	Cl	-0.116
6	H	-0.127
7	H	-0.234
8	H	-0.618
9	H	-0.676
10	H	-0.262
11	H	-0.072
12	H	-0.072

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

	x	y	z	Total
	2.273	1.202	0.127	2.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.811	-2.015	-1.040
y	-2.015	-38.702	-0.817
z	-1.040	-0.817	-38.009

Traceless
	x	y	z
x	-2.455	-2.015	-1.040
y	-2.015	0.708	-0.817
z	-1.040	-0.817	1.747

Polar
3z²-r²	3.495
x²-y²	-2.109
xy	-2.015
xz	-1.040
yz	-0.817

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

	x	y	z
x	13.805	0.192	-0.646
y	0.192	8.421	-0.137
z	-0.646	-0.137	8.387

<r²> (average value of r²) Å²

<r²>	233.628
(<r²>)^1/2	15.285

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

using model chemistry: B2PLYP/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: B2PLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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