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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-616.805948
Energy at 298.15K	-616.812905
HF Energy	-616.805948
Nuclear repulsion energy	203.358522

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3067	9.10
2	A'	3026	3016	18.81
3	A'	3014	3005	17.88
4	A'	2978	2969	19.76
5	A'	2942	2934	31.90
6	A'	1682	1677	0.69
7	A'	1459	1455	11.64
8	A'	1437	1432	1.36
9	A'	1382	1377	1.50
10	A'	1307	1303	0.62
11	A'	1294	1290	25.70
12	A'	1253	1249	14.85
13	A'	1087	1084	0.35
14	A'	1010	1007	11.69
15	A'	883	881	11.52
16	A'	667	665	18.04
17	A'	557	555	9.08
18	A'	324	323	1.51
19	A'	163	162	0.81
20	A"	3011	3002	6.24
21	A"	2976	2967	20.88
22	A"	1446	1442	5.70
23	A"	1157	1154	2.21
24	A"	1043	1040	0.38
25	A"	963	960	30.55
26	A"	916	914	0.51
27	A"	715	713	0.54
28	A"	236	236	3.94
29	A"	204	203	1.98
30	A"	116	116	0.96

Unscaled Zero Point Vibrational Energy (zpe) 21161.7 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 21098.2 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 BLYP/cc-pVTZ

A	B	C
0.34498	0.05869	0.05111

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.304	0.000
C2	0.000	1.026	0.000
C3	1.229	0.504	0.000
C4	2.505	1.302	0.000
Cl5	-1.202	-1.528	0.000
H6	-1.911	0.557	0.886
H7	-1.911	0.557	-0.886
H8	-0.121	2.114	0.000
H9	1.333	-0.582	0.000
H10	2.314	2.382	0.000
H11	3.119	1.063	0.880
H12	3.119	1.063	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5026	2.5547	3.9507	1.8350	1.0960	1.0960	2.1702	2.7948	4.1842	4.5866	4.5866
C2	1.5026		1.3357	2.5200	2.8226	2.1578	2.1578	1.0951	2.0888	2.6820	3.2413	3.2413
C3	2.5547	1.3357		1.5049	3.1685	3.2631	3.2631	2.1021	1.0906	2.1690	2.1587	2.1587
C4	3.9507	2.5200	1.5049		4.6639	4.5648	4.5648	2.7490	2.2188	1.0966	1.0999	1.0999
Cl5	1.8350	2.8226	3.1685	4.6639		2.3732	2.3732	3.7991	2.7061	5.2584	5.1150	5.1150
H6	1.0960	2.1578	3.2631	4.5648	2.3732		1.7724	2.5324	3.5503	4.6866	5.0553	5.3551
H7	1.0960	2.1578	3.2631	4.5648	2.3732	1.7724		2.5324	3.5503	4.6866	5.3551	5.0553
H8	2.1702	1.0951	2.1021	2.7490	3.7991	2.5324	2.5324		3.0637	2.4500	3.5188	3.5188
H9	2.7948	2.0888	1.0906	2.2188	2.7061	3.5503	3.5503	3.0637		3.1221	2.5829	2.5829
H10	4.1842	2.6820	2.1690	1.0966	5.2584	4.6866	4.6866	2.4500	3.1221		1.7786	1.7786
H11	4.5866	3.2413	2.1587	1.0999	5.1150	5.0553	5.3551	3.5188	2.5829	1.7786		1.7609
H12	4.5866	3.2413	2.1587	1.0999	5.1150	5.3551	5.0553	3.5188	2.5829	1.7786	1.7609

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	128.242	C1	C2	H8	112.372
C2	C1	Cl5	115.136	C2	C1	H6	111.315
C2	C1	H7	111.315	C2	C3	C4	124.931
C2	C3	H9	118.486	C3	C2	H8	119.385
C3	C4	H10	112.020	C3	C4	H11	110.983
C3	C4	H12	110.983	C4	C3	H9	116.583
Cl5	C1	H6	105.334	Cl5	C1	H7	105.334
H6	C1	H7	107.917	H10	C4	H11	108.139
H10	C4	H12	108.139	H11	C4	H12	106.350

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	-0.150
3	C	-0.056
4	C	-0.260
5	Cl	-0.177
6	H	0.113
7	H	0.113
8	H	0.095
9	H	0.105
10	H	0.084
11	H	0.095
12	H	0.095

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

	x	y	z	Total
	0.326	1.935	0.000	1.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.278	-2.505	0.000
y	-2.505	-39.238	0.000
z	0.000	0.000	-39.795

Traceless
	x	y	z
x	3.239	-2.505	0.000
y	-2.505	-1.202	0.000
z	0.000	0.000	-2.037

Polar
3z²-r²	-4.074
x²-y²	2.960
xy	-2.505
xz	0.000
yz	0.000

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

	x	y	z
x	11.651	0.781	0.000
y	0.781	9.949	0.000
z	0.000	0.000	6.313

<r²> (average value of r²) Å²

<r²>	214.345
(<r²>)^1/2	14.641

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-616.809123
Energy at 298.15K	-616.816016
HF Energy	-616.809123
Nuclear repulsion energy	199.143862

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3065	20.74
2	A	3058	3048	5.20
3	A	3043	3034	23.55
4	A	3020	3011	6.48
5	A	3011	3002	15.53
6	A	2977	2968	17.95
7	A	2944	2935	25.86
8	A	1661	1656	17.47
9	A	1456	1451	14.74
10	A	1448	1444	2.52
11	A	1444	1439	6.88
12	A	1378	1373	1.75
13	A	1313	1309	1.66
14	A	1304	1300	0.09
15	A	1224	1220	38.09
16	A	1164	1161	5.28
17	A	1082	1079	0.63
18	A	1055	1052	2.87
19	A	1039	1036	1.07
20	A	970	967	31.48
21	A	928	925	10.17
22	A	859	856	4.87
23	A	781	778	7.18
24	A	604	602	76.30
25	A	484	482	1.53
26	A	331	330	8.53
27	A	272	271	1.87
28	A	207	206	1.30
29	A	151	151	2.69
30	A	90	89	0.32

Unscaled Zero Point Vibrational Energy (zpe) 21184.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 21121.3 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 BLYP/cc-pVTZ

A	B	C
0.46498	0.04834	0.04648

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.764	0.865	0.057
C2	0.533	0.251	0.453
C3	1.604	0.193	-0.351
C4	2.937	-0.398	0.015
Cl5	-2.116	-0.422	-0.077
H6	-1.149	1.567	0.800
H7	-0.723	1.343	-0.924
H8	0.583	-0.167	1.459
H9	1.522	0.607	-1.360
H10	2.940	-0.793	1.037
H11	3.203	-1.215	-0.672
H12	3.738	0.351	-0.068

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4880	2.4948	3.9102	1.8713	1.0926	1.0917	2.2013	2.7015	4.1748	4.5382	4.5332
C2	1.4880		1.3405	2.5282	2.7835	2.1638	2.1591	1.0915	2.0954	2.6884	3.2475	3.2493
C3	2.4948	1.3405		1.5031	3.7803	3.2854	2.6573	2.1099	1.0935	2.1644	2.1550	2.1589
C4	3.9102	2.5282	1.5031		5.0535	4.6015	4.1592	2.7717	2.2138	1.0960	1.0999	1.0998
Cl5	1.8713	2.7835	3.7803	5.0535		2.3787	2.4023	3.1156	3.9920	5.1906	5.4109	5.9051
H6	1.0926	2.1638	3.2854	4.6015	2.3787		1.7903	2.5382	3.5671	4.7277	5.3714	5.1112
H7	1.0917	2.1591	2.6573	4.1592	2.4023	1.7903		3.1087	2.4017	4.6713	4.6922	4.6493
H8	2.2013	1.0915	2.1099	2.7717	3.1156	2.5382	3.1087		3.0711	2.4756	3.5366	3.5443
H9	2.7015	2.0954	1.0935	2.2138	3.9920	3.5671	2.4017	3.0711		3.1172	2.5730	2.5785
H10	4.1748	2.6884	2.1644	1.0960	5.1906	4.7277	4.6713	2.4756	3.1172		1.7793	1.7794
H11	4.5382	3.2475	2.1550	1.0999	5.4109	5.3714	4.6922	3.5366	2.5730	1.7793		1.7610
H12	4.5332	3.2493	2.1589	1.0998	5.9051	5.1112	4.6493	3.5443	2.5785	1.7794	1.7610

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	123.687	C1	C2	H8	116.312
C2	C1	Cl5	111.398	C2	C1	H6	113.065
C2	C1	H7	112.732	C2	C3	C4	125.424
C2	C3	H9	118.476	C3	C2	H8	120.001
C3	C4	H10	111.818	C3	C4	H11	110.812
C3	C4	H12	111.131	C4	C3	H9	116.100
Cl5	C1	H6	103.614	Cl5	C1	H7	105.288
H6	C1	H7	110.092	H10	C4	H11	108.249
H10	C4	H12	108.260	H11	C4	H12	106.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	C	-0.080
3	C	-0.068
4	C	-0.258
5	Cl	-0.192
6	H	0.121
7	H	0.112
8	H	0.098
9	H	0.092
10	H	0.091
11	H	0.098
12	H	0.095

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

	x	y	z	Total
	2.345	1.184	0.058	2.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.334	-2.129	-0.846
y	-2.129	-38.493	-0.559
z	-0.846	-0.559	-37.627

Traceless
	x	y	z
x	-2.273	-2.129	-0.846
y	-2.129	0.487	-0.559
z	-0.846	-0.559	1.786

Polar
3z²-r²	3.572
x²-y²	-1.841
xy	-2.129
xz	-0.846
yz	-0.559

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

	x	y	z
x	13.893	0.090	-0.695
y	0.090	7.565	-0.204
z	-0.695	-0.204	7.722

<r²> (average value of r²) Å²

<r²>	235.160
(<r²>)^1/2	15.335

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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