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 B3PW91/6-311G**

	hartrees
Energy at 0K	-616.775705
Energy at 298.15K	-616.782792
HF Energy	-616.775705
Nuclear repulsion energy	205.510687

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3045	8.65
2	A'	3123	3008	14.72
3	A'	3113	2999	16.06
4	A'	3066	2953	19.53
5	A'	3026	2915	27.91
6	A'	1759	1694	0.95
7	A'	1486	1431	14.65
8	A'	1465	1410	3.30
9	A'	1409	1357	4.00
10	A'	1334	1285	9.43
11	A'	1323	1274	26.33
12	A'	1298	1250	2.66
13	A'	1126	1085	0.35
14	A'	1053	1014	13.12
15	A'	915	882	11.39
16	A'	717	691	23.47
17	A'	587	565	5.56
18	A'	335	322	1.22
19	A'	169	163	0.73
20	A"	3111	2996	6.19
21	A"	3081	2967	18.99
22	A"	1474	1420	8.95
23	A"	1201	1157	4.18
24	A"	1066	1026	0.58
25	A"	993	957	44.37
26	A"	949	914	0.00
27	A"	733	706	0.53
28	A"	242	233	5.23
29	A"	206	198	2.09
30	A"	118	113	1.45

Unscaled Zero Point Vibrational Energy (zpe) 21818.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 21013.5 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 B3PW91/6-311G**

A	B	C
0.35155	0.06015	0.05236

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	0.298	0.000
C2	0.000	1.014	0.000
C3	1.218	0.485	0.000
C4	2.488	1.272	0.000
Cl5	-1.193	-1.497	0.000
H6	-1.897	0.560	0.883
H7	-1.897	0.560	-0.883
H8	-0.113	2.099	0.000
H9	1.315	-0.599	0.000
H10	2.300	2.349	0.000
H11	3.097	1.032	0.878
H12	3.097	1.032	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4935	2.5355	3.9215	1.7987	1.0926	1.0926	2.1629	2.7740	4.1524	4.5539	4.5539
C2	1.4935		1.3284	2.5014	2.7802	2.1417	2.1417	1.0910	2.0811	2.6592	3.2195	3.2195
C3	2.5355	1.3284		1.4944	3.1208	3.2394	3.2394	2.0931	1.0878	2.1555	2.1452	2.1452
C4	3.9215	2.5014	1.4944		4.6063	4.5299	4.5299	2.7298	2.2088	1.0928	1.0958	1.0958
Cl5	1.7987	2.7802	3.1208	4.6063		2.3473	2.3473	3.7549	2.6634	5.1953	5.0567	5.0567
H6	1.0926	2.1417	3.2394	4.5299	2.3473		1.7666	2.5163	3.5273	4.6474	5.0169	5.3173
H7	1.0926	2.1417	3.2394	4.5299	2.3473	1.7666		2.5163	3.5273	4.6474	5.3173	5.0169
H8	2.1629	1.0910	2.0931	2.7298	3.7549	2.5163	2.5163		3.0530	2.4264	3.4957	3.4957
H9	2.7740	2.0811	1.0878	2.2088	2.6634	3.5273	3.5273	3.0530		3.1082	2.5707	2.5707
H10	4.1524	2.6592	2.1555	1.0928	5.1953	4.6474	4.6474	2.4264	3.1082		1.7726	1.7726
H11	4.5539	3.2195	2.1452	1.0958	5.0567	5.0169	5.3173	3.4957	2.5707	1.7726		1.7568
H12	4.5539	3.2195	2.1452	1.0958	5.0567	5.3173	5.0169	3.4957	2.5707	1.7726	1.7568

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	127.830	C1	C2	H8	112.699
C2	C1	Cl5	114.917	C2	C1	H6	110.865
C2	C1	H7	110.865	C2	C3	C4	124.680
C2	C3	H9	118.590	C3	C2	H8	119.472
C3	C4	H10	111.911	C3	C4	H11	110.894
C3	C4	H12	110.894	C4	C3	H9	116.730
Cl5	C1	H6	105.957	Cl5	C1	H7	105.957
H6	C1	H7	107.886	H10	C4	H11	108.180
H10	C4	H12	108.180	H11	C4	H12	106.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.281
2	C	-0.157
3	C	-0.143
4	C	-0.313
5	Cl	-0.122
6	H	0.186
7	H	0.186
8	H	0.117
9	H	0.141
10	H	0.119
11	H	0.134
12	H	0.134

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

	x	y	z	Total
	0.408	2.057	0.000	2.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.695	-2.710	0.000
y	-2.710	-38.743	0.000
z	0.000	0.000	-39.672

Traceless
	x	y	z
x	3.513	-2.710	0.000
y	-2.710	-1.060	0.000
z	0.000	0.000	-2.453

Polar
3z²-r²	-4.907
x²-y²	3.049
xy	-2.710
xz	0.000
yz	0.000

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

	x	y	z
x	10.453	0.528	0.000
y	0.528	9.045	0.000
z	0.000	0.000	5.295

<r²> (average value of r²) Å²

<r²>	209.781
(<r²>)^1/2	14.484

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-616.778196
Energy at 298.15K	-616.785232
HF Energy	-616.778196
Nuclear repulsion energy	201.178642

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3045	17.45
2	A	3146	3030	3.53
3	A	3133	3018	26.63
4	A	3116	3001	2.62
5	A	3090	2976	17.48
6	A	3082	2968	16.58
7	A	3027	2916	23.02
8	A	1741	1677	16.58
9	A	1484	1429	17.87
10	A	1473	1419	2.42
11	A	1473	1418	11.50
12	A	1406	1354	3.14
13	A	1339	1289	5.36
14	A	1329	1280	1.44
15	A	1280	1233	39.34
16	A	1205	1160	3.91
17	A	1124	1083	0.96
18	A	1104	1064	2.36
19	A	1063	1024	0.66
20	A	1000	963	41.16
21	A	952	916	13.97
22	A	890	857	3.03
23	A	805	775	12.82
24	A	680	655	71.96
25	A	493	475	1.72
26	A	351	338	4.87
27	A	276	266	2.26
28	A	211	203	1.23
29	A	157	151	2.65
30	A	89	86	0.35

Unscaled Zero Point Vibrational Energy (zpe) 21840.3 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 21034.4 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 B3PW91/6-311G**

A	B	C
0.48488	0.04913	0.04736

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.836	0.083
C2	0.522	0.210	0.455
C3	1.592	0.211	-0.339
C4	2.918	-0.384	0.002
Cl5	-2.095	-0.406	-0.090
H6	-1.135	1.522	0.848
H7	-0.714	1.352	-0.875
H8	0.567	-0.264	1.434
H9	1.511	0.681	-1.320
H10	2.914	-0.838	0.995
H11	3.196	-1.154	-0.726
H12	3.708	0.374	-0.027

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4835	2.4796	3.8855	1.8242	1.0903	1.0892	2.1963	2.6819	4.1484	4.5109	4.5038
C2	1.4835		1.3322	2.5095	2.7431	2.1496	2.1449	1.0883	2.0850	2.6668	3.2259	3.2268
C3	2.4796	1.3322		1.4927	3.7464	3.2498	2.6281	2.1017	1.0904	2.1514	2.1419	2.1455
C4	3.8855	2.5095	1.4927		5.0135	4.5576	4.1198	2.7548	2.2046	1.0923	1.0958	1.0958
Cl5	1.8242	2.7431	3.7464	5.0135		2.3496	2.3698	3.0706	3.9616	5.1433	5.3813	5.8558
H6	1.0903	2.1496	3.2498	4.5576	2.3496		1.7812	2.5356	3.5215	4.6886	5.3288	5.0535
H7	1.0892	2.1449	2.6281	4.1198	2.3698	1.7812		3.0954	2.3659	4.6322	4.6469	4.6080
H8	2.1963	1.0883	2.1017	2.7548	3.0706	2.5356	3.0954		3.0597	2.4554	3.5169	3.5222
H9	2.6819	2.0850	1.0904	2.2046	3.9616	3.5215	2.3659	3.0597		3.1040	2.5615	2.5681
H10	4.1484	2.6668	2.1514	1.0923	5.1433	4.6886	4.6322	2.4554	3.1040		1.7731	1.7733
H11	4.5109	3.2259	2.1419	1.0958	5.3813	5.3288	4.6469	3.5169	2.5615	1.7731		1.7572
H12	4.5038	3.2268	2.1455	1.0958	5.8558	5.0535	4.6080	3.5222	2.5681	1.7733	1.7572

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	123.355	C1	C2	H8	116.458
C2	C1	Cl5	111.642	C2	C1	H6	112.376
C2	C1	H7	112.055	C2	C3	C4	125.240
C2	C3	H9	118.444	C3	C2	H8	120.187
C3	C4	H10	111.732	C3	C4	H11	110.747
C3	C4	H12	111.037	C4	C3	H9	116.316
Cl5	C1	H6	104.621	Cl5	C1	H7	106.096
H6	C1	H7	109.614	H10	C4	H11	108.260
H10	C4	H12	108.276	H11	C4	H12	106.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	C	-0.109
3	C	-0.144
4	C	-0.312
5	Cl	-0.117
6	H	0.191
7	H	0.181
8	H	0.125
9	H	0.114
10	H	0.126
11	H	0.138
12	H	0.134

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

	x	y	z	Total
	2.393	1.256	0.097	2.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.931	-2.181	-0.991
y	-2.181	-38.168	-0.800
z	-0.991	-0.800	-37.219

Traceless
	x	y	z
x	-2.237	-2.181	-0.991
y	-2.181	0.406	-0.800
z	-0.991	-0.800	1.831

Polar
3z²-r²	3.661
x²-y²	-1.762
xy	-2.181
xz	-0.991
yz	-0.800

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

	x	y	z
x	12.367	0.333	-0.777
y	0.333	6.627	-0.235
z	-0.777	-0.235	6.745

<r²> (average value of r²) Å²

<r²>	231.132
(<r²>)^1/2	15.203

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

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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