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/3-21G

	hartrees
Energy at 0K	-613.325638
Energy at 298.15K	-613.332703
HF Energy	-613.188254
Nuclear repulsion energy	202.454931

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3210	3.53
2	A'	3154	3154	9.71
3	A'	3140	3140	13.65
4	A'	3135	3135	8.67
5	A'	3066	3066	19.09
6	A'	1748	1748	1.20
7	A'	1580	1580	13.06
8	A'	1546	1546	2.52
9	A'	1486	1486	3.92
10	A'	1389	1389	0.58
11	A'	1375	1375	15.51
12	A'	1310	1310	18.07
13	A'	1141	1141	3.80
14	A'	1050	1050	7.91
15	A'	929	929	10.56
16	A'	673	673	16.90
17	A'	559	559	12.93
18	A'	338	338	1.50
19	A'	181	181	1.40
20	A"	3193	3193	3.65
21	A"	3117	3117	17.17
22	A"	1571	1571	8.17
23	A"	1226	1226	1.23
24	A"	1128	1128	0.21
25	A"	1021	1021	48.11
26	A"	949	949	0.63
27	A"	755	755	0.82
28	A"	241	241	6.62
29	A"	199	199	1.04
30	A"	101	101	2.02

Unscaled Zero Point Vibrational Energy (zpe) 22254.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22254.9 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/3-21G

A	B	C
0.32307	0.05962	0.05131

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.333	0.367	0.000
C2	0.000	1.059	0.000
C3	1.205	0.489	0.000
C4	2.505	1.260	0.000
Cl5	-1.185	-1.537	0.000
H6	-1.916	0.587	0.893
H7	-1.916	0.587	-0.893
H8	-0.088	2.145	0.000
H9	1.277	-0.593	0.000
H10	2.325	2.338	0.000
H11	3.102	1.008	0.883
H12	3.102	1.008	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5015	2.5402	3.9400	1.9100	1.0890	1.0890	2.1700	2.7803	4.1551	4.5671	4.5671
C2	1.5015		1.3326	2.5130	2.8539	2.1659	2.1659	1.0894	2.0878	2.6539	3.2259	3.2259
C3	2.5402	1.3326		1.5113	3.1335	3.2473	3.2473	2.1004	1.0848	2.1619	2.1562	2.1562
C4	3.9400	2.5130	1.5113		4.6304	4.5601	4.5601	2.7399	2.2229	1.0934	1.0954	1.0954
Cl5	1.9100	2.8539	3.1335	4.6304		2.4170	2.4170	3.8420	2.6368	5.2290	5.0636	5.0636
H6	1.0890	2.1659	3.2473	4.5601	2.4170		1.7861	2.5625	3.5187	4.6747	5.0358	5.3398
H7	1.0890	2.1659	3.2473	4.5601	2.4170	1.7861		2.5625	3.5187	4.6747	5.3398	5.0358
H8	2.1700	1.0894	2.1004	2.7399	3.8420	2.5625	2.5625		3.0591	2.4210	3.5001	3.5001
H9	2.7803	2.0878	1.0848	2.2229	2.6368	3.5187	3.5187	3.0591		3.1131	2.5836	2.5836
H10	4.1551	2.6539	2.1619	1.0934	5.2290	4.6747	4.6747	2.4210	3.1131		1.7758	1.7758
H11	4.5671	3.2259	2.1562	1.0954	5.0636	5.0358	5.3398	3.5001	2.5836	1.7758		1.7659
H12	4.5671	3.2259	2.1562	1.0954	5.0636	5.3398	5.0358	3.5001	2.5836	1.7758	1.7659

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	127.260	C1	C2	H8	112.800
C2	C1	Cl5	113.012	C2	C1	H6	112.490
C2	C1	H7	112.490	C2	C3	C4	124.050
C2	C3	H9	119.111	C3	C2	H8	119.941
C3	C4	H10	111.184	C3	C4	H11	110.604
C3	C4	H12	110.604	C4	C3	H9	116.838
Cl5	C1	H6	104.019	Cl5	C1	H7	104.019
H6	C1	H7	110.182	H10	C4	H11	108.451
H10	C4	H12	108.451	H11	C4	H12	107.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.551
2	C	-0.168
3	C	-0.165
4	C	-0.597
5	Cl	-0.065
6	H	0.259
7	H	0.259
8	H	0.200
9	H	0.221
10	H	0.194
11	H	0.207
12	H	0.207

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

	x	y	z	Total
	0.403	2.480	0.000	2.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.650	-3.103	0.000
y	-3.103	-39.698	0.000
z	0.000	0.000	-39.976

Traceless
	x	y	z
x	4.186	-3.103	0.000
y	-3.103	-1.885	0.000
z	0.000	0.000	-2.302

Polar
3z²-r²	-4.604
x²-y²	4.047
xy	-3.103
xz	0.000
yz	0.000

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

	x	y	z
x	8.679	0.283	0.000
y	0.283	8.254	0.000
z	0.000	0.000	4.058

<r²> (average value of r²) Å²

<r²>	213.497
(<r²>)^1/2	14.612

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-613.328464
Energy at 298.15K	-613.335482
HF Energy	-613.191302
Nuclear repulsion energy	197.928410

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3233	4.60
2	A	3195	3195	9.08
3	A	3168	3168	17.97
4	A	3158	3158	7.66
5	A	3144	3144	5.00
6	A	3117	3117	14.66
7	A	3067	3067	15.24
8	A	1725	1725	14.77
9	A	1576	1576	14.38
10	A	1568	1568	9.81
11	A	1551	1551	5.33
12	A	1484	1484	5.20
13	A	1399	1399	1.41
14	A	1383	1383	0.13
15	A	1289	1289	44.66
16	A	1229	1229	4.85
17	A	1140	1140	1.54
18	A	1123	1123	0.39
19	A	1084	1084	10.74
20	A	1024	1024	41.77
21	A	973	973	10.14
22	A	887	887	3.05
23	A	822	822	7.67
24	A	614	614	81.63
25	A	508	508	2.69
26	A	342	342	7.67
27	A	286	286	2.38
28	A	202	202	1.74
29	A	153	153	2.62
30	A	87	87	0.59

Unscaled Zero Point Vibrational Energy (zpe) 22264.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22264.1 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/3-21G

A	B	C
0.43680	0.04840	0.04626

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.736	0.915	0.044
C2	0.544	0.283	0.450
C3	1.604	0.192	-0.363
C4	2.926	-0.425	0.023
Cl5	-2.123	-0.439	-0.069
H6	-1.141	1.607	0.777
H7	-0.707	1.355	-0.949
H8	0.588	-0.113	1.459
H9	1.532	0.583	-1.376
H10	2.899	-0.795	1.051
H11	3.166	-1.263	-0.642
H12	3.737	0.306	-0.064

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4846	2.4827	3.9000	1.9421	1.0863	1.0868	2.1943	2.6969	4.1420	4.5212	4.5156
C2	1.4846		1.3380	2.5211	2.8121	2.1681	2.1614	1.0855	2.0971	2.6589	3.2331	3.2334
C3	2.4827	1.3380		1.5095	3.7915	3.2915	2.6526	2.1079	1.0882	2.1569	2.1530	2.1569
C4	3.9000	2.5211	1.5095		5.0501	4.6087	4.1611	2.7612	2.2172	1.0929	1.0955	1.0955
Cl5	1.9421	2.8121	3.7915	5.0501		2.4232	2.4491	3.1298	4.0141	5.1582	5.3834	5.9072
H6	1.0863	2.1681	3.2915	4.6087	2.4232		1.7980	2.5331	3.5821	4.7084	5.3664	5.1177
H7	1.0868	2.1614	2.6526	4.1611	2.4491	1.7980		3.1040	2.4069	4.6509	4.6848	4.6512
H8	2.1943	1.0855	2.1079	2.7612	3.1298	2.5331	3.1040		3.0680	2.4436	3.5181	3.5222
H9	2.6969	2.0971	1.0882	2.2172	4.0141	3.5821	2.4069	3.0680		3.1077	2.5718	2.5806
H10	4.1420	2.6589	2.1569	1.0929	5.1582	4.7084	4.6509	2.4436	3.1077		1.7761	1.7767
H11	4.5212	3.2331	2.1530	1.0955	5.3834	5.3664	4.6848	3.5181	2.5718	1.7761		1.7667
H12	4.5156	3.2334	2.1569	1.0955	5.9072	5.1177	4.6512	3.5222	2.5806	1.7767	1.7667

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	123.103	C1	C2	H8	116.391
C2	C1	Cl5	109.579	C2	C1	H6	114.092
C2	C1	H7	113.500	C2	C3	C4	124.488
C2	C3	H9	119.264	C3	C2	H8	120.506
C3	C4	H10	110.936	C3	C4	H11	110.471
C3	C4	H12	110.786	C4	C3	H9	116.247
Cl5	C1	H6	102.597	Cl5	C1	H7	104.336
H6	C1	H7	111.666	H10	C4	H11	108.501
H10	C4	H12	108.557	H11	C4	H12	107.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.529
2	C	-0.156
3	C	-0.147
4	C	-0.599
5	Cl	-0.100
6	H	0.258
7	H	0.249
8	H	0.206
9	H	0.193
10	H	0.203
11	H	0.213
12	H	0.208

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

	x	y	z	Total
	2.834	1.607	0.059	3.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.163	-3.001	-0.970
y	-3.001	-38.455	-0.742
z	-0.970	-0.742	-37.243

Traceless
	x	y	z
x	-3.314	-3.001	-0.970
y	-3.001	0.748	-0.742
z	-0.970	-0.742	2.566

Polar
3z²-r²	5.132
x²-y²	-2.708
xy	-3.001
xz	-0.970
yz	-0.742

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

	x	y	z
x	11.177	0.523	-0.843
y	0.523	5.510	-0.230
z	-0.843	-0.230	5.738

<r²> (average value of r²) Å²

<r²>	236.022
(<r²>)^1/2	15.363

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

using model chemistry: B2PLYP/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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