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/6-31+G**

	hartrees
Energy at 0K	-616.482984
Energy at 298.15K	-616.490058
HF Energy	-616.253978
Nuclear repulsion energy	204.951891

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3060	7.42
2	A'	3167	3016	17.54
3	A'	3153	3003	17.43
4	A'	3108	2960	18.79
5	A'	3065	2919	31.37
6	A'	1754	1671	0.77
7	A'	1520	1448	13.54
8	A'	1501	1430	3.38
9	A'	1442	1373	3.49
10	A'	1358	1294	29.17
11	A'	1343	1279	12.07
12	A'	1319	1256	2.62
13	A'	1137	1083	0.13
14	A'	1062	1011	10.59
15	A'	926	882	10.12
16	A'	721	687	21.59
17	A'	588	560	5.16
18	A'	338	322	1.04
19	A'	174	165	0.83
20	A"	3158	3008	3.61
21	A"	3126	2978	17.82
22	A"	1504	1433	7.51
23	A"	1211	1153	4.14
24	A"	1080	1029	1.33
25	A"	995	948	44.04
26	A"	967	921	0.02
27	A"	731	696	0.53
28	A"	239	227	5.47
29	A"	201	192	2.22
30	A"	108	103	1.34

Unscaled Zero Point Vibrational Energy (zpe) 22104.9 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 21052.7 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/6-31+G**

A	B	C
0.35005	0.05976	0.05203

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	0.298	0.000
C2	0.000	1.016	0.000
C3	1.225	0.481	0.000
C4	2.496	1.279	0.000
Cl5	-1.197	-1.501	0.000
H6	-1.900	0.563	0.883
H7	-1.900	0.563	-0.883
H8	-0.110	2.100	0.000
H9	1.325	-0.600	0.000
H10	2.296	2.353	0.000
H11	3.103	1.044	0.879
H12	3.103	1.044	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4999	2.5483	3.9367	1.8028	1.0909	1.0909	2.1689	2.7896	4.1565	4.5679	4.5679
C2	1.4999		1.3368	2.5097	2.7873	2.1435	2.1435	1.0895	2.0896	2.6570	3.2256	3.2256
C3	2.5483	1.3368		1.5004	3.1298	3.2485	3.2485	2.0984	1.0857	2.1563	2.1487	2.1487
C4	3.9367	2.5097	1.5004		4.6223	4.5405	4.5405	2.7323	2.2140	1.0919	1.0939	1.0939
Cl5	1.8028	2.7873	3.1298	4.6223		2.3527	2.3527	3.7616	2.6778	5.2014	5.0737	5.0737
H6	1.0909	2.1435	3.2485	4.5405	2.3527		1.7652	2.5188	3.5400	4.6466	5.0266	5.3263
H7	1.0909	2.1435	3.2485	4.5405	2.3527	1.7652		2.5188	3.5400	4.6466	5.3263	5.0266
H8	2.1689	1.0895	2.0984	2.7323	3.7616	2.5188	2.5188		3.0575	2.4198	3.4950	3.4950
H9	2.7896	2.0896	1.0857	2.2140	2.6778	3.5400	3.5400	3.0575		3.1082	2.5765	2.5765
H10	4.1565	2.6570	2.1563	1.0919	5.2014	4.6466	4.6466	2.4198	3.1082		1.7708	1.7708
H11	4.5679	3.2256	2.1487	1.0939	5.0737	5.0266	5.3263	3.4950	2.5765	1.7708		1.7575
H12	4.5679	3.2256	2.1487	1.0939	5.0737	5.3263	5.0266	3.4950	2.5765	1.7708	1.7575

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	127.789	C1	C2	H8	112.818
C2	C1	Cl5	114.817	C2	C1	H6	110.663
C2	C1	H7	110.663	C2	C3	C4	124.292
C2	C3	H9	118.853	C3	C2	H8	119.392
C3	C4	H10	111.597	C3	C4	H11	110.864
C3	C4	H12	110.864	C4	C3	H9	116.855
Cl5	C1	H6	106.170	Cl5	C1	H7	106.170
H6	C1	H7	108.009	H10	C4	H11	108.225
H10	C4	H12	108.225	H11	C4	H12	106.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.611
2	C	0.180
3	C	0.015
4	C	-0.707
5	Cl	0.003
6	H	0.190
7	H	0.190
8	H	0.135
9	H	0.151
10	H	0.144
11	H	0.155
12	H	0.155

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

	x	y	z	Total
	0.330	2.020	0.000	2.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.393	-2.764	0.000
y	-2.764	-39.405	0.000
z	0.000	0.000	-40.263

Traceless
	x	y	z
x	3.441	-2.764	0.000
y	-2.764	-1.078	0.000
z	0.000	0.000	-2.364

Polar
3z²-r²	-4.727
x²-y²	3.013
xy	-2.764
xz	0.000
yz	0.000

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

	x	y	z
x	10.587	0.407	0.000
y	0.407	9.138	0.000
z	0.000	0.000	6.485

<r²> (average value of r²) Å²

<r²>	211.284
(<r²>)^1/2	14.536

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-616.485639
Energy at 298.15K	-616.492688
HF Energy	-616.256586
Nuclear repulsion energy	200.729594

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3051	17.79
2	A	3189	3037	1.66
3	A	3177	3026	25.04
4	A	3157	3007	6.00
5	A	3128	2979	8.42
6	A	3128	2979	22.94
7	A	3067	2921	27.05
8	A	1740	1657	12.44
9	A	1518	1446	15.38
10	A	1506	1435	3.31
11	A	1504	1432	8.64
12	A	1440	1372	2.44
13	A	1364	1299	9.85
14	A	1345	1281	1.66
15	A	1309	1246	44.86
16	A	1221	1163	3.12
17	A	1140	1086	0.64
18	A	1109	1057	2.56
19	A	1079	1028	1.83
20	A	1000	953	43.80
21	A	967	921	9.82
22	A	899	856	3.14
23	A	803	765	14.16
24	A	689	656	61.69
25	A	497	473	1.59
26	A	354	337	4.11
27	A	280	266	2.11
28	A	208	198	1.25
29	A	159	151	2.45
30	A	88	84	0.41

Unscaled Zero Point Vibrational Energy (zpe) 22134.0 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 21080.4 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 B2PLYP/6-31+G**

A	B	C
0.48532	0.04881	0.04706

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	0.834	0.095
C2	0.521	0.196	0.456
C3	1.601	0.224	-0.338
C4	2.928	-0.386	-0.003
Cl5	-2.102	-0.404	-0.096
H6	-1.130	1.511	0.871
H7	-0.711	1.368	-0.851
H8	0.564	-0.308	1.418
H9	1.525	0.722	-1.303
H10	2.910	-0.864	0.979
H11	3.207	-1.138	-0.746
H12	3.718	0.371	-0.002

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4891	2.4908	3.9004	1.8244	1.0890	1.0885	2.2014	2.6938	4.1527	4.5231	4.5185
C2	1.4891		1.3401	2.5185	2.7464	2.1515	2.1447	1.0869	2.0921	2.6655	3.2311	3.2348
C3	2.4908	1.3401		1.4989	3.7630	3.2519	2.6298	2.1071	1.0888	2.1519	2.1458	2.1492
C4	3.9004	2.5185	1.4989		5.0309	4.5643	4.1280	2.7594	2.2110	1.0914	1.0940	1.0939
Cl5	1.8244	2.7464	3.7630	5.0309		2.3546	2.3755	3.0670	3.9844	5.1466	5.3989	5.8722
H6	1.0890	2.1515	3.2519	4.5643	2.3546		1.7781	2.5451	3.5208	4.6880	5.3337	5.0571
H7	1.0885	2.1447	2.6298	4.1280	2.3755	1.7781		3.0955	2.3705	4.6306	4.6526	4.6191
H8	2.2014	1.0869	2.1071	2.7594	3.0670	2.5451	3.0955		3.0637	2.4511	3.5157	3.5255
H9	2.6938	2.0921	1.0888	2.2110	3.9844	3.5208	2.3705	3.0637		3.1047	2.5697	2.5744
H10	4.1527	2.6655	2.1519	1.0914	5.1466	4.6880	4.6306	2.4511	3.1047		1.7713	1.7715
H11	4.5231	3.2311	2.1458	1.0940	5.3989	5.3337	4.6526	3.5157	2.5697	1.7713		1.7581
H12	4.5185	3.2348	2.1492	1.0939	5.8722	5.0571	4.6191	3.5255	2.5744	1.7715	1.7581

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	123.294	C1	C2	H8	116.563
C2	C1	Cl5	111.562	C2	C1	H6	112.203
C2	C1	H7	111.680	C2	C3	C4	124.934
C2	C3	H9	118.571	C3	C2	H8	120.142
C3	C4	H10	111.381	C3	C4	H11	110.728
C3	C4	H12	111.008	C4	C3	H9	116.496
Cl5	C1	H6	105.022	Cl5	C1	H7	106.532
H6	C1	H7	109.485	H10	C4	H11	108.296
H10	C4	H12	108.321	H11	C4	H12	106.948

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.357
2	C	-0.011
3	C	0.019
4	C	-0.657
5	Cl	-0.099
6	H	0.190
7	H	0.178
8	H	0.141
9	H	0.131
10	H	0.150
11	H	0.158
12	H	0.155

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

	x	y	z	Total
	2.286	1.252	0.105	2.609
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.814	-2.136	-1.043
y	-2.136	-38.737	-0.841
z	-1.043	-0.841	-37.888

Traceless
	x	y	z
x	-2.501	-2.136	-1.043
y	-2.136	0.614	-0.841
z	-1.043	-0.841	1.887

Polar
3z²-r²	3.775
x²-y²	-2.077
xy	-2.136
xz	-1.043
yz	-0.841

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

	x	y	z
x	12.553	0.293	-0.775
y	0.293	7.413	-0.109
z	-0.775	-0.109	7.532

<r²> (average value of r²) Å²

<r²>	232.772
(<r²>)^1/2	15.257

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

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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