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 PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.549998
Energy at 298.15K	-616.557141
HF Energy	-616.549998
Nuclear repulsion energy	206.478432

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 PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3048	6.13
2	A'	3131	3011	12.53
3	A'	3122	3002	13.61
4	A'	3072	2954	15.64
5	A'	3036	2919	26.15
6	A'	1767	1699	0.80
7	A'	1483	1426	14.33
8	A'	1465	1409	3.50
9	A'	1407	1352	3.54
10	A'	1331	1280	1.60
11	A'	1321	1270	26.20
12	A'	1296	1246	5.68
13	A'	1132	1088	0.58
14	A'	1056	1015	13.92
15	A'	918	883	10.85
16	A'	730	702	18.66
17	A'	592	569	3.84
18	A'	336	323	1.12
19	A'	171	165	0.74
20	A"	3115	2995	1.90
21	A"	3091	2972	12.62
22	A"	1471	1414	7.69
23	A"	1199	1153	2.17
24	A"	1070	1029	1.11
25	A"	995	957	36.98
26	A"	952	915	0.08
27	A"	738	710	0.54
28	A"	246	237	4.35
29	A"	211	203	2.47
30	A"	128	123	1.01

Unscaled Zero Point Vibrational Energy (zpe) 21875.4 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 21033.2 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 PBE1PBE/aug-cc-pVTZ

A	B	C
0.35326	0.06091	0.05297

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.307	0.299	0.000
C2	0.000	1.011	0.000
C3	1.211	0.475	0.000
C4	2.481	1.254	0.000
Cl5	-1.188	-1.483	0.000
H6	-1.894	0.564	0.881
H7	-1.894	0.564	-0.881
H8	-0.105	2.096	0.000
H9	1.298	-0.608	0.000
H10	2.298	2.330	0.000
H11	3.088	1.010	0.877
H12	3.088	1.010	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4888	2.5251	3.9074	1.7858	1.0911	1.0911	2.1615	2.7583	4.1375	4.5385	4.5385
C2	1.4888		1.3247	2.4932	2.7622	2.1365	2.1365	1.0895	2.0746	2.6489	3.2104	3.2104
C3	2.5251	1.3247		1.4896	3.0968	3.2295	3.2295	2.0879	1.0864	2.1488	2.1395	2.1395
C4	3.9074	2.4932	1.4896		4.5773	4.5165	4.5165	2.7202	2.2062	1.0910	1.0938	1.0938
Cl5	1.7858	2.7622	3.0968	4.5773		2.3374	2.3374	3.7383	2.6347	5.1652	5.0268	5.0268
H6	1.0911	2.1365	3.2295	4.5165	2.3374		1.7621	2.5144	3.5122	4.6330	5.0026	5.3024
H7	1.0911	2.1365	3.2295	4.5165	2.3374	1.7621		2.5144	3.5122	4.6330	5.3024	5.0026
H8	2.1615	1.0895	2.0879	2.7202	3.7383	2.5144	2.5144		3.0455	2.4143	3.4852	3.4852
H9	2.7583	2.0746	1.0864	2.2062	2.6347	3.5122	3.5122	3.0455		3.1027	2.5678	2.5678
H10	4.1375	2.6489	2.1488	1.0910	5.1652	4.6330	4.6330	2.4143	3.1027		1.7703	1.7703
H11	4.5385	3.2104	2.1395	1.0938	5.0268	5.0026	5.3024	3.4852	2.5678	1.7703		1.7532
H12	4.5385	3.2104	2.1395	1.0938	5.0268	5.3024	5.0026	3.4852	2.5678	1.7703	1.7532

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	127.566	C1	C2	H8	113.022
C2	C1	Cl5	114.727	C2	C1	H6	110.868
C2	C1	H7	110.868	C2	C3	C4	124.623
C2	C3	H9	118.400	C3	C2	H8	119.411
C3	C4	H10	111.816	C3	C4	H11	110.894
C3	C4	H12	110.894	C4	C3	H9	116.976
Cl5	C1	H6	106.147	Cl5	C1	H7	106.147
H6	C1	H7	107.698	H10	C4	H11	108.249
H10	C4	H12	108.249	H11	C4	H12	106.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.425
3	C	-0.326
4	C	-0.699
5	Cl	-0.302
6	H	0.222
7	H	0.222
8	H	0.263
9	H	0.419
10	H	0.250
11	H	0.233
12	H	0.233

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

	x	y	z	Total
	0.335	1.919	0.000	1.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.747	-2.551	0.000
y	-2.551	-38.622	0.000
z	0.000	0.000	-39.518

Traceless
	x	y	z
x	3.323	-2.551	0.000
y	-2.551	-0.990	0.000
z	0.000	0.000	-2.333

Polar
3z²-r²	-4.666
x²-y²	2.875
xy	-2.551
xz	0.000
yz	0.000

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

	x	y	z
x	11.874	0.748	0.000
y	0.748	10.064	0.000
z	0.000	0.000	7.400

<r²> (average value of r²) Å²

<r²>	207.712
(<r²>)^1/2	14.412

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-616.551795
Energy at 298.15K	-616.558868
HF Energy	-616.551795
Nuclear repulsion energy	202.009986

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 PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3043	12.96
2	A	3149	3028	1.81
3	A	3142	3021	21.08
4	A	3124	3004	2.13
5	A	3092	2973	8.78
6	A	3091	2972	14.62
7	A	3037	2920	21.62
8	A	1750	1683	13.63
9	A	1481	1424	16.97
10	A	1473	1417	3.67
11	A	1469	1413	8.63
12	A	1405	1351	3.02
13	A	1337	1285	2.97
14	A	1328	1277	0.99
15	A	1270	1221	34.91
16	A	1204	1158	2.74
17	A	1123	1079	0.69
18	A	1111	1068	1.54
19	A	1067	1026	1.12
20	A	1000	962	39.16
21	A	950	913	11.99
22	A	896	862	2.87
23	A	807	776	14.02
24	A	703	676	55.67
25	A	492	473	1.29
26	A	357	343	3.87
27	A	277	266	2.30
28	A	214	206	1.07
29	A	159	153	2.60
30	A	90	86	0.37

Unscaled Zero Point Vibrational Energy (zpe) 21881.4 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 21038.9 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 PBE1PBE/aug-cc-pVTZ

A	B	C
0.49603	0.04941	0.04763

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	0.821	0.114
C2	0.515	0.169	0.450
C3	1.594	0.239	-0.322
C4	2.910	-0.382	-0.012
Cl5	-2.089	-0.395	-0.105
H6	-1.122	1.476	0.911
H7	-0.710	1.383	-0.815
H8	0.548	-0.386	1.384
H9	1.525	0.790	-1.258
H10	2.888	-0.916	0.939
H11	3.201	-1.087	-0.796
H12	3.699	0.374	0.036

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4804	2.4738	3.8748	1.8074	1.0892	1.0880	2.1926	2.6750	4.1337	4.4994	4.4930
C2	1.4804		1.3280	2.5008	2.7218	2.1451	2.1393	1.0869	2.0793	2.6550	3.2161	3.2176
C3	2.4738	1.3280		1.4883	3.7433	3.2289	2.6193	2.0962	1.0888	2.1444	2.1369	2.1401
C4	3.8748	2.5008	1.4883		5.0004	4.5349	4.1072	2.7444	2.2012	1.0906	1.0938	1.0938
Cl5	1.8074	2.7218	3.7433	5.0004		2.3384	2.3600	3.0283	3.9746	5.1125	5.3797	5.8411
H6	1.0892	2.1451	3.2289	4.5349	2.3384		1.7771	2.5452	3.4905	4.6699	5.3077	5.0226
H7	1.0880	2.1393	2.6193	4.1072	2.3600	1.7771		3.0901	2.3546	4.6166	4.6258	4.6028
H8	2.1926	1.0869	2.0962	2.7444	3.0283	2.5452	3.0901		3.0528	2.4412	3.5051	3.5111
H9	2.6750	2.0793	1.0888	2.2012	3.9746	3.4905	2.3546	3.0528		3.0976	2.5583	2.5642
H10	4.1337	2.6550	2.1444	1.0906	5.1125	4.6699	4.6166	2.4412	3.0976		1.7709	1.7710
H11	4.4994	3.2161	2.1369	1.0938	5.3797	5.3077	4.6258	3.5051	2.5583	1.7709		1.7538
H12	4.4930	3.2176	2.1401	1.0938	5.8411	5.0226	4.6028	3.5111	2.5642	1.7710	1.7538

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	123.402	C1	C2	H8	116.469
C2	C1	Cl5	111.368	C2	C1	H6	112.304
C2	C1	H7	111.896	C2	C3	C4	125.147
C2	C3	H9	118.374	C3	C2	H8	120.128
C3	C4	H10	111.588	C3	C4	H11	110.774
C3	C4	H12	111.036	C4	C3	H9	116.479
Cl5	C1	H6	104.939	Cl5	C1	H7	106.528
H6	C1	H7	109.424	H10	C4	H11	108.333
H10	C4	H12	108.339	H11	C4	H12	106.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	C	-0.298
3	C	-0.380
4	C	-0.653
5	Cl	-0.289
6	H	0.210
7	H	0.252
8	H	0.328
9	H	0.301
10	H	0.254
11	H	0.234
12	H	0.231

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

	x	y	z	Total
	2.201	1.145	0.135	2.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.784	-1.942	-1.048
y	-1.942	-37.999	-0.844
z	-1.048	-0.844	-37.384

Traceless
	x	y	z
x	-2.092	-1.942	-1.048
y	-1.942	0.585	-0.844
z	-1.048	-0.844	1.507

Polar
3z²-r²	3.014
x²-y²	-1.785
xy	-1.942
xz	-1.048
yz	-0.844

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

	x	y	z
x	13.749	0.120	-0.650
y	0.120	8.360	-0.169
z	-0.650	-0.169	8.349

<r²> (average value of r²) Å²

<r²>	229.784
(<r²>)^1/2	15.159

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

using model chemistry: PBE1PBE/aug-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: PBE1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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