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 B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-616.835249
Energy at 298.15K	-616.842314
HF Energy	-616.835249
Nuclear repulsion energy	204.866405

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3058	7.97
2	A'	3121	3012	15.84
3	A'	3106	2997	15.59
4	A'	3058	2951	18.65
5	A'	3022	2916	28.41
6	A'	1757	1695	0.84
7	A'	1492	1440	9.41
8	A'	1471	1420	1.20
9	A'	1414	1365	1.66
10	A'	1336	1289	0.17
11	A'	1325	1278	35.21
12	A'	1291	1246	11.36
13	A'	1120	1081	0.15
14	A'	1045	1009	11.33
15	A'	910	878	10.42
16	A'	706	681	20.32
17	A'	582	562	6.19
18	A'	332	321	1.43
19	A'	169	163	0.78
20	A"	3100	2992	6.13
21	A"	3070	2963	19.28
22	A"	1480	1429	4.95
23	A"	1188	1147	2.06
24	A"	1072	1034	0.49
25	A"	1004	969	23.36
26	A"	949	916	0.00
27	A"	736	710	0.30
28	A"	243	235	3.32
29	A"	210	203	1.82
30	A"	114	110	1.28

Unscaled Zero Point Vibrational Energy (zpe) 21795.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 21032.8 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 B3LYP/6-31G(2df,p)

A	B	C
0.35019	0.05966	0.05196

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.297	0.000
C2	0.000	1.016	0.000
C3	1.221	0.492	0.000
C4	2.492	1.287	0.000
Cl5	-1.194	-1.508	0.000
H6	-1.905	0.555	0.883
H7	-1.905	0.555	-0.883
H8	-0.120	2.100	0.000
H9	1.326	-0.590	0.000
H10	2.299	2.364	0.000
H11	3.104	1.050	0.879
H12	3.104	1.050	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4977	2.5421	3.9321	1.8086	1.0936	1.0936	2.1627	2.7848	4.1619	4.5671	4.5671
C2	1.4977		1.3286	2.5063	2.7918	2.1496	2.1496	1.0911	2.0829	2.6646	3.2263	3.2263
C3	2.5421	1.3286		1.4991	3.1350	3.2489	3.2489	2.0944	1.0873	2.1601	2.1519	2.1519
C4	3.9321	2.5063	1.4991		4.6252	4.5438	4.5438	2.7356	2.2099	1.0939	1.0970	1.0970
Cl5	1.8086	2.7918	3.1350	4.6252		2.3542	2.3542	3.7645	2.6815	5.2140	5.0781	5.0781
H6	1.0936	2.1496	3.2489	4.5438	2.3542		1.7656	2.5203	3.5401	4.6606	5.0337	5.3330
H7	1.0936	2.1496	3.2489	4.5438	2.3542	1.7656		2.5203	3.5401	4.6606	5.3330	5.0337
H8	2.1627	1.0911	2.0944	2.7356	3.7645	2.5203	2.5203		3.0548	2.4332	3.5033	3.5033
H9	2.7848	2.0829	1.0873	2.2099	2.6815	3.5401	3.5401	3.0548		3.1102	2.5740	2.5740
H10	4.1619	2.6646	2.1601	1.0939	5.2140	4.6606	4.6606	2.4332	3.1102		1.7739	1.7739
H11	4.5671	3.2263	2.1519	1.0970	5.0781	5.0337	5.3330	3.5033	2.5740	1.7739		1.7571
H12	4.5671	3.2263	2.1519	1.0970	5.0781	5.3330	5.0337	3.5033	2.5740	1.7739	1.7571

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	128.068	C1	C2	H8	112.363
C2	C1	Cl5	114.889	C2	C1	H6	111.148
C2	C1	H7	111.148	C2	C3	C4	124.722
C2	C3	H9	118.783	C3	C2	H8	119.569
C3	C4	H10	111.880	C3	C4	H11	111.028
C3	C4	H12	111.028	C4	C3	H9	116.495
Cl5	C1	H6	105.775	Cl5	C1	H7	105.775
H6	C1	H7	107.659	H10	C4	H11	108.130
H10	C4	H12	108.130	H11	C4	H12	106.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.217
2	C	-0.055
3	C	-0.006
4	C	-0.429
5	Cl	-0.187
6	H	0.156
7	H	0.156
8	H	0.091
9	H	0.113
10	H	0.119
11	H	0.130
12	H	0.130

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

	x	y	z	Total
	0.338	1.977	0.000	2.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.408	-2.610	0.000
y	-2.610	-38.372	0.000
z	0.000	0.000	-38.800

Traceless
	x	y	z
x	3.178	-2.610	0.000
y	-2.610	-1.268	0.000
z	0.000	0.000	-1.910

Polar
3z²-r²	-3.821
x²-y²	2.964
xy	-2.610
xz	0.000
yz	0.000

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

	x	y	z
x	10.393	0.622	0.000
y	0.622	8.814	0.000
z	0.000	0.000	5.564

<r²> (average value of r²) Å²

<r²>	210.831
(<r²>)^1/2	14.520

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-616.837850
Energy at 298.15K	-616.844878
HF Energy	-616.837850
Nuclear repulsion energy	200.597863

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3050	18.21
2	A	3143	3033	1.45
3	A	3133	3023	23.31
4	A	3111	3002	5.58
5	A	3085	2977	14.49
6	A	3072	2964	17.02
7	A	3023	2917	24.26
8	A	1738	1677	14.29
9	A	1490	1438	11.54
10	A	1480	1428	1.70
11	A	1479	1427	5.90
12	A	1412	1362	1.46
13	A	1342	1295	2.79
14	A	1334	1287	0.66
15	A	1268	1224	47.86
16	A	1198	1156	3.41
17	A	1115	1076	0.64
18	A	1093	1055	2.37
19	A	1070	1032	0.97
20	A	1012	976	22.59
21	A	951	918	9.33
22	A	889	858	3.53
23	A	804	776	10.03
24	A	669	645	69.18
25	A	492	475	1.46
26	A	350	338	5.52
27	A	276	266	1.83
28	A	217	210	0.97
29	A	158	153	2.62
30	A	91	88	0.32

Unscaled Zero Point Vibrational Energy (zpe) 21825.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 21062.0 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 B3LYP/6-31G(2df,p)

A	B	C
0.48298	0.04881	0.04701

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.840	0.092
C2	0.524	0.201	0.452
C3	1.599	0.221	-0.334
C4	2.926	-0.388	-0.001
Cl5	-2.103	-0.407	-0.094
H6	-1.136	1.515	0.867
H7	-0.719	1.370	-0.859
H8	0.560	-0.298	1.418
H9	1.530	0.718	-1.302
H10	2.915	-0.869	0.980
H11	3.210	-1.140	-0.748
H12	3.721	0.369	-0.004

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4870	2.4858	3.8961	1.8348	1.0911	1.0899	2.1956	2.6926	4.1583	4.5238	4.5163
C2	1.4870		1.3323	2.5148	2.7513	2.1575	2.1516	1.0881	2.0871	2.6729	3.2330	3.2334
C3	2.4858	1.3323		1.4976	3.7632	3.2562	2.6405	2.1025	1.0902	2.1562	2.1485	2.1519
C4	3.8961	2.5148	1.4976		5.0306	4.5697	4.1374	2.7608	2.2058	1.0934	1.0970	1.0970
Cl5	1.8348	2.7513	3.7632	5.0306		2.3560	2.3783	3.0645	3.9909	5.1533	5.4033	5.8760
H6	1.0911	2.1575	3.2562	4.5697	2.3560		1.7817	2.5429	3.5289	4.7024	5.3429	5.0660
H7	1.0899	2.1516	2.6405	4.1374	2.3783	1.7817		3.0987	2.3838	4.6485	4.6637	4.6312
H8	2.1956	1.0881	2.1025	2.7608	3.0645	2.5429	3.0987		3.0615	2.4629	3.5247	3.5293
H9	2.6926	2.0871	1.0902	2.2058	3.9909	3.5289	2.3838	3.0615		3.1063	2.5650	2.5701
H10	4.1583	2.6729	2.1562	1.0934	5.1533	4.7024	4.6485	2.4629	3.1063		1.7745	1.7747
H11	4.5238	3.2330	2.1485	1.0970	5.4033	5.3429	4.6637	3.5247	2.5650	1.7745		1.7577
H12	4.5163	3.2334	2.1519	1.0970	5.8760	5.0660	4.6312	3.5293	2.5701	1.7747	1.7577

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	123.597	C1	C2	H8	116.136
C2	C1	Cl5	111.407	C2	C1	H6	112.717
C2	C1	H7	112.301	C2	C3	C4	125.307
C2	C3	H9	118.643	C3	C2	H8	120.267
C3	C4	H10	111.702	C3	C4	H11	110.861
C3	C4	H12	111.133	C4	C3	H9	116.050
Cl5	C1	H6	104.372	Cl5	C1	H7	105.991
H6	C1	H7	109.555	H10	C4	H11	108.227
H10	C4	H12	108.236	H11	C4	H12	106.481

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.226
2	C	-0.016
3	C	-0.014
4	C	-0.427
5	Cl	-0.196
6	H	0.153
7	H	0.147
8	H	0.098
9	H	0.090
10	H	0.126
11	H	0.135
12	H	0.131

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

	x	y	z	Total
	2.294	1.235	0.126	2.608
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.559	-1.944	-0.931
y	-1.944	-37.391	-0.634
z	-0.931	-0.634	-36.855

Traceless
	x	y	z
x	-2.436	-1.944	-0.931
y	-1.944	0.816	-0.634
z	-0.931	-0.634	1.620

Polar
3z²-r²	3.240
x²-y²	-2.168
xy	-1.944
xz	-0.931
yz	-0.634

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

	x	y	z
x	12.267	0.116	-0.768
y	0.116	6.629	-0.292
z	-0.768	-0.292	6.931

<r²> (average value of r²) Å²

<r²>	232.210
(<r²>)^1/2	15.238

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

using model chemistry: B3LYP/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: B3LYP/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-)