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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-616.918165
Energy at 298.15K	-616.925248
HF Energy	-616.918165
Nuclear repulsion energy	205.184277

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3049	7.49
2	A'	3107	3003	16.18
3	A'	3092	2989	17.38
4	A'	3056	2954	18.01
5	A'	3016	2915	29.15
6	A'	1747	1689	0.81
7	A'	1494	1444	12.49
8	A'	1475	1426	2.16
9	A'	1418	1370	2.25
10	A'	1340	1296	1.71
11	A'	1330	1285	26.25
12	A'	1295	1252	10.54
13	A'	1121	1083	0.29
14	A'	1044	1010	12.38
15	A'	912	881	10.52
16	A'	701	678	19.26
17	A'	581	562	6.82
18	A'	335	324	1.36
19	A'	170	164	0.76
20	A"	3093	2990	5.01
21	A"	3057	2955	19.14
22	A"	1481	1431	6.44
23	A"	1197	1157	2.23
24	A"	1076	1040	0.74
25	A"	995	962	34.05
26	A"	951	919	0.15
27	A"	739	715	0.50
28	A"	241	233	4.20
29	A"	207	200	1.97
30	A"	115	111	1.03

Unscaled Zero Point Vibrational Energy (zpe) 21767.6 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 21042.8 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.35115	0.05982	0.05209

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	0.297	0.000
C2	0.000	1.016	0.000
C3	1.218	0.493	0.000
C4	2.487	1.286	0.000
Cl5	-1.192	-1.508	0.000
H6	-1.897	0.555	0.880
H7	-1.897	0.555	-0.880
H8	-0.117	2.098	0.000
H9	1.320	-0.586	0.000
H10	2.296	2.359	0.000
H11	3.096	1.048	0.876
H12	3.096	1.048	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4946	2.5359	3.9239	1.8092	1.0893	1.0893	2.1605	2.7745	4.1542	4.5550	4.5550
C2	1.4946		1.3256	2.5016	2.7916	2.1420	2.1420	1.0882	2.0761	2.6599	3.2178	3.2178
C3	2.5359	1.3256		1.4963	3.1326	3.2381	3.2381	2.0876	1.0842	2.1551	2.1454	2.1454
C4	3.9239	2.5016	1.4963		4.6197	4.5313	4.5313	2.7275	2.2064	1.0901	1.0931	1.0931
Cl5	1.8092	2.7916	3.1326	4.6197		2.3516	2.3516	3.7631	2.6755	5.2079	5.0685	5.0685
H6	1.0893	2.1420	3.2381	4.5313	2.3516		1.7608	2.5153	3.5255	4.6492	5.0179	5.3164
H7	1.0893	2.1420	3.2381	4.5313	2.3516	1.7608		2.5153	3.5255	4.6492	5.3164	5.0179
H8	2.1605	1.0882	2.0876	2.7275	3.7631	2.5153	2.5153		3.0447	2.4269	3.4919	3.4919
H9	2.7745	2.0761	1.0842	2.2064	2.6755	3.5255	3.5255	3.0447		3.1031	2.5679	2.5679
H10	4.1542	2.6599	2.1551	1.0901	5.2079	4.6492	4.6492	2.4269	3.1031		1.7682	1.7682
H11	4.5550	3.2178	2.1454	1.0931	5.0685	5.0179	5.3164	3.4919	2.5679	1.7682		1.7518
H12	4.5550	3.2178	2.1454	1.0931	5.0685	5.3164	5.0179	3.4919	2.5679	1.7682	1.7518

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	127.999	C1	C2	H8	112.594
C2	C1	Cl5	115.007	C2	C1	H6	111.017
C2	C1	H7	111.017	C2	C3	C4	124.758
C2	C3	H9	118.627	C3	C2	H8	119.407
C3	C4	H10	111.907	C3	C4	H11	110.935
C3	C4	H12	110.935	C4	C3	H9	116.615
Cl5	C1	H6	105.759	Cl5	C1	H7	105.759
H6	C1	H7	107.854	H10	C4	H11	108.175
H10	C4	H12	108.175	H11	C4	H12	106.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	C	-0.178
3	C	-0.078
4	C	-0.272
5	Cl	-0.180
6	H	0.120
7	H	0.120
8	H	0.114
9	H	0.124
10	H	0.091
11	H	0.101
12	H	0.101

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

	x	y	z	Total
	0.316	1.941	0.000	1.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.993	-2.561	0.000
y	-2.561	-38.939	0.000
z	0.000	0.000	-39.572

Traceless
	x	y	z
x	3.263	-2.561	0.000
y	-2.561	-1.157	0.000
z	0.000	0.000	-2.106

Polar
3z²-r²	-4.211
x²-y²	2.947
xy	-2.561
xz	0.000
yz	0.000

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

	x	y	z
x	11.173	0.642	0.000
y	0.642	9.562	0.000
z	0.000	0.000	6.172

<r²> (average value of r²) Å²

<r²>	210.689
(<r²>)^1/2	14.515

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-616.920740
Energy at 298.15K	-616.927785
HF Energy	-616.920740
Nuclear repulsion energy	200.890041

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3044	18.30
2	A	3133	3029	2.45
3	A	3121	3017	21.48
4	A	3096	2993	6.94
5	A	3082	2979	14.92
6	A	3058	2956	16.92
7	A	3017	2916	24.58
8	A	1729	1672	14.29
9	A	1492	1442	15.02
10	A	1486	1436	2.87
11	A	1480	1430	7.44
12	A	1417	1370	2.09
13	A	1348	1303	2.28
14	A	1337	1293	0.35
15	A	1272	1229	39.57
16	A	1202	1162	3.63
17	A	1119	1082	0.69
18	A	1090	1054	2.12
19	A	1073	1037	1.04
20	A	1002	969	35.34
21	A	955	923	9.81
22	A	891	861	3.43
23	A	806	779	8.90
24	A	659	637	68.56
25	A	496	479	1.54
26	A	349	338	5.52
27	A	279	270	2.10
28	A	212	205	1.15
29	A	158	153	2.54
30	A	91	88	0.34

Unscaled Zero Point Vibrational Energy (zpe) 21798.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 21072.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.48442	0.04893	0.04712

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	0.840	0.092
C2	0.525	0.202	0.450
C3	1.598	0.221	-0.334
C4	2.921	-0.389	-0.001
Cl5	-2.102	-0.406	-0.094
H6	-1.129	1.512	0.865
H7	-0.715	1.367	-0.856
H8	0.563	-0.297	1.413
H9	1.526	0.715	-1.300
H10	2.910	-0.867	0.978
H11	3.202	-1.139	-0.745
H12	3.713	0.365	-0.005

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4834	2.4802	3.8875	1.8367	1.0868	1.0857	2.1920	2.6842	4.1481	4.5120	4.5051
C2	1.4834		1.3296	2.5094	2.7505	2.1499	2.1453	1.0851	2.0806	2.6663	3.2241	3.2251
C3	2.4802	1.3296		1.4947	3.7607	3.2466	2.6341	2.0957	1.0870	2.1506	2.1425	2.1457
C4	3.8875	2.5094	1.4947		5.0246	4.5571	4.1281	2.7512	2.2025	1.0896	1.0932	1.0931
Cl5	1.8367	2.7505	3.7607	5.0246		2.3544	2.3765	3.0638	3.9849	5.1458	5.3943	5.8671
H6	1.0868	2.1499	3.2466	4.5571	2.3544		1.7764	2.5367	3.5173	4.6882	5.3268	5.0516
H7	1.0857	2.1453	2.6341	4.1281	2.3765	1.7764		3.0910	2.3764	4.6364	4.6517	4.6200
H8	2.1920	1.0851	2.0957	2.7512	3.0638	2.5367	3.0910		3.0514	2.4534	3.5114	3.5172
H9	2.6842	2.0806	1.0870	2.2025	3.9849	3.5173	2.3764	3.0514		3.0990	2.5598	2.5656
H10	4.1481	2.6663	2.1506	1.0896	5.1458	4.6882	4.6364	2.4534	3.0990		1.7688	1.7689
H11	4.5120	3.2241	2.1425	1.0932	5.3943	5.3268	4.6517	3.5114	2.5598	1.7688		1.7522
H12	4.5051	3.2251	2.1457	1.0931	5.8671	5.0516	4.6200	3.5172	2.5656	1.7689	1.7522

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	123.603	C1	C2	H8	116.311
C2	C1	Cl5	111.431	C2	C1	H6	112.622
C2	C1	H7	112.314	C2	C3	C4	125.276
C2	C3	H9	118.509	C3	C2	H8	120.086
C3	C4	H10	111.690	C3	C4	H11	110.813
C3	C4	H12	111.075	C4	C3	H9	116.215
Cl5	C1	H6	104.336	Cl5	C1	H7	105.941
H6	C1	H7	109.702	H10	C4	H11	108.258
H10	C4	H12	108.268	H11	C4	H12	106.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.117
2	C	-0.108
3	C	-0.092
4	C	-0.270
5	Cl	-0.189
6	H	0.128
7	H	0.120
8	H	0.118
9	H	0.110
10	H	0.097
11	H	0.103
12	H	0.100

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

	x	y	z	Total
	2.254	1.189	0.111	2.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.117	-2.014	-0.963
y	-2.014	-38.158	-0.724
z	-0.963	-0.724	-37.433

Traceless
	x	y	z
x	-2.321	-2.014	-0.963
y	-2.014	0.617	-0.724
z	-0.963	-0.724	1.705

Polar
3z²-r²	3.409
x²-y²	-1.959
xy	-2.014
xz	-0.963
yz	-0.724

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

	x	y	z
x	13.087	0.190	-0.719
y	0.190	7.377	-0.236
z	-0.719	-0.236	7.448

<r²> (average value of r²) Å²

<r²>	232.042
(<r²>)^1/2	15.233

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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