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 PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-616.406447
Energy at 298.15K	-616.413408
HF Energy	-616.406447
Nuclear repulsion energy	204.574304

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3066	8.59
2	A'	3057	3026	13.48
3	A'	3054	3023	12.35
4	A'	2987	2956	18.45
5	A'	2962	2932	26.70
6	A'	1708	1690	0.62
7	A'	1441	1427	10.34
8	A'	1415	1401	1.56
9	A'	1359	1345	1.80
10	A'	1288	1274	0.66
11	A'	1272	1259	29.89
12	A'	1245	1232	11.87
13	A'	1098	1086	0.45
14	A'	1022	1011	12.52
15	A'	888	879	11.81
16	A'	700	693	19.36
17	A'	571	566	4.34
18	A'	324	321	1.20
19	A'	164	162	0.76
20	A"	3030	2999	4.79
21	A"	3019	2988	14.92
22	A"	1429	1414	5.51
23	A"	1146	1134	1.87
24	A"	1026	1015	0.09
25	A"	964	954	24.00
26	A"	911	902	0.04
27	A"	703	695	0.30
28	A"	238	236	3.14
29	A"	207	205	2.61
30	A"	118	117	1.11

Unscaled Zero Point Vibrational Energy (zpe) 21221.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 21002.6 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 PBEPBE/6-31G(2df,p)

A	B	C
0.34703	0.05977	0.05198

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	0.304	0.000
C2	0.000	1.019	0.000
C3	1.225	0.481	0.000
C4	2.503	1.265	0.000
Cl5	-1.200	-1.497	0.000
H6	-1.914	0.569	0.889
H7	-1.914	0.569	-0.889
H8	-0.112	2.113	0.000
H9	1.315	-0.611	0.000
H10	2.320	2.351	0.000
H11	3.120	1.020	0.883
H12	3.120	1.020	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4984	2.5482	3.9390	1.8043	1.1028	1.1028	2.1731	2.7867	4.1733	4.5800	4.5800
C2	1.4984		1.3382	2.5153	2.7874	2.1575	2.1575	1.0995	2.0949	2.6751	3.2424	3.2424
C3	2.5482	1.3382		1.4991	3.1297	3.2635	3.2635	2.1099	1.0963	2.1666	2.1587	2.1587
C4	3.9390	2.5153	1.4991		4.6198	4.5589	4.5589	2.7498	2.2207	1.1014	1.1046	1.1046
Cl5	1.8043	2.7874	3.1297	4.6198		2.3589	2.3589	3.7698	2.6668	5.2150	5.0772	5.0772
H6	1.1028	2.1575	3.2635	4.5589	2.3589		1.7773	2.5334	3.5509	4.6787	5.0536	5.3553
H7	1.1028	2.1575	3.2635	4.5589	2.3589	1.7773		2.5334	3.5509	4.6787	5.3553	5.0536
H8	2.1731	1.0995	2.1099	2.7498	3.7698	2.5334	2.5334		3.0757	2.4441	3.5243	3.5243
H9	2.7867	2.0949	1.0963	2.2207	2.6668	3.5509	3.5509	3.0757		3.1281	2.5883	2.5883
H10	4.1733	2.6751	2.1666	1.1014	5.2150	4.6787	4.6787	2.4441	3.1281		1.7861	1.7861
H11	4.5800	3.2424	2.1587	1.1046	5.0772	5.0536	5.3553	3.5243	2.5883	1.7861		1.7669
H12	4.5800	3.2424	2.1587	1.1046	5.0772	5.3553	5.0536	3.5243	2.5883	1.7861	1.7669

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	127.793	C1	C2	H8	112.635
C2	C1	Cl5	114.805	C2	C1	H6	111.166
C2	C1	H7	111.166	C2	C3	C4	124.782
C2	C3	H9	118.409	C3	C2	H8	119.573
C3	C4	H10	111.939	C3	C4	H11	111.103
C3	C4	H12	111.103	C4	C3	H9	116.810
Cl5	C1	H6	105.935	Cl5	C1	H7	105.935
H6	C1	H7	107.381	H10	C4	H11	108.123
H10	C4	H12	108.123	H11	C4	H12	106.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.256
2	C	-0.064
3	C	-0.013
4	C	-0.465
5	Cl	-0.167
6	H	0.165
7	H	0.165
8	H	0.100
9	H	0.119
10	H	0.130
11	H	0.142
12	H	0.142

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

	x	y	z	Total
	0.344	1.913	0.000	1.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.162	-2.476	0.000
y	-2.476	-38.088	0.000
z	0.000	0.000	-38.785

Traceless
	x	y	z
x	3.274	-2.476	0.000
y	-2.476	-1.114	0.000
z	0.000	0.000	-2.160

Polar
3z²-r²	-4.320
x²-y²	2.925
xy	-2.476
xz	0.000
yz	0.000

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

	x	y	z
x	10.808	0.731	0.000
y	0.731	9.003	0.000
z	0.000	0.000	5.667

<r²> (average value of r²) Å²

<r²>	210.828
(<r²>)^1/2	14.520

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-616.408632
Energy at 298.15K	-616.415544
HF Energy	-616.408632
Nuclear repulsion energy	200.167626

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3061	17.20
2	A	3073	3042	1.61
3	A	3071	3040	24.61
4	A	3055	3023	1.29
5	A	3018	2987	12.08
6	A	3012	2981	14.26
7	A	2962	2932	21.62
8	A	1687	1670	15.55
9	A	1439	1424	13.07
10	A	1427	1412	6.30
11	A	1426	1411	2.58
12	A	1356	1342	1.68
13	A	1293	1280	1.74
14	A	1287	1274	0.87
15	A	1218	1205	41.01
16	A	1162	1150	4.01
17	A	1082	1071	1.97
18	A	1081	1070	0.43
19	A	1024	1013	0.60
20	A	974	964	22.33
21	A	919	910	12.92
22	A	862	853	3.78
23	A	775	767	11.33
24	A	661	655	64.25
25	A	478	473	1.37
26	A	342	338	5.63
27	A	267	264	1.90
28	A	215	213	1.12
29	A	154	152	2.80
30	A	89	89	0.32

Unscaled Zero Point Vibrational Energy (zpe) 21250.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 21031.4 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 PBEPBE/6-31G(2df,p)

A	B	C
0.48054	0.04868	0.04691

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.839	0.094
C2	0.520	0.200	0.456
C3	1.603	0.221	-0.335
C4	2.931	-0.386	-0.002
Cl5	-2.104	-0.407	-0.096
H6	-1.146	1.520	0.874
H7	-0.719	1.376	-0.863
H8	0.557	-0.307	1.428
H9	1.530	0.725	-1.309
H10	2.921	-0.873	0.985
H11	3.220	-1.140	-0.756
H12	3.731	0.375	-0.004

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4879	2.4941	3.9037	1.8315	1.1001	1.0991	2.2056	2.7004	4.1690	4.5382	4.5306
C2	1.4879		1.3424	2.5234	2.7488	2.1656	2.1579	1.0967	2.1007	2.6828	3.2493	3.2491
C3	2.4941	1.3424		1.4973	3.7678	3.2722	2.6465	2.1175	1.0988	2.1627	2.1549	2.1589
C4	3.9037	2.5234	1.4973		5.0356	4.5845	4.1430	2.7724	2.2149	1.1009	1.1047	1.1047
Cl5	1.8315	2.7488	3.7678	5.0356		2.3604	2.3842	3.0684	3.9945	5.1610	5.4147	5.8880
H6	1.1001	2.1656	3.2722	4.5845	2.3604		1.7948	2.5576	3.5436	4.7196	5.3659	5.0858
H7	1.0991	2.1579	2.6465	4.1430	2.3842	1.7948		3.1158	2.3829	4.6605	4.6750	4.6412
H8	2.2056	1.0967	2.1175	2.7724	3.0684	2.5576	3.1158		3.0827	2.4707	3.5437	3.5483
H9	2.7004	2.1007	1.0988	2.2149	3.9945	3.5436	2.3829	3.0827		3.1230	2.5770	2.5830
H10	4.1690	2.6828	2.1627	1.1009	5.1610	4.7196	4.6605	2.4707	3.1230		1.7869	1.7870
H11	4.5382	3.2493	2.1549	1.1047	5.4147	5.3659	4.6750	3.5437	2.5770	1.7869		1.7669
H12	4.5306	3.2491	2.1589	1.1047	5.8880	5.0858	4.6412	3.5483	2.5830	1.7870	1.7669

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	123.503	C1	C2	H8	116.341
C2	C1	Cl5	111.389	C2	C1	H6	112.743
C2	C1	H7	112.182	C2	C3	C4	125.313
C2	C3	H9	118.409	C3	C2	H8	120.156
C3	C4	H10	111.784	C3	C4	H11	110.920
C3	C4	H12	111.242	C4	C3	H9	116.277
Cl5	C1	H6	104.467	Cl5	C1	H7	106.184
H6	C1	H7	109.401	H10	C4	H11	108.227
H10	C4	H12	108.238	H11	C4	H12	106.209

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	C	-0.023
3	C	-0.022
4	C	-0.462
5	Cl	-0.176
6	H	0.163
7	H	0.155
8	H	0.105
9	H	0.098
10	H	0.137
11	H	0.147
12	H	0.144

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

	x	y	z	Total
	2.280	1.170	0.125	2.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.064	-1.940	-0.929
y	-1.940	-37.351	-0.652
z	-0.929	-0.652	-36.792

Traceless
	x	y	z
x	-1.992	-1.940	-0.929
y	-1.940	0.577	-0.652
z	-0.929	-0.652	1.415

Polar
3z²-r²	2.831
x²-y²	-1.713
xy	-1.940
xz	-0.929
yz	-0.652

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

	x	y	z
x	12.780	0.027	-0.732
y	0.027	6.761	-0.315
z	-0.732	-0.315	7.068

<r²> (average value of r²) Å²

<r²>	232.731
(<r²>)^1/2	15.256

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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