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/6-31G**

	hartrees
Energy at 0K	-616.455378
Energy at 298.15K	-616.462496
HF Energy	-616.455378
Nuclear repulsion energy	205.650128

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3053	8.08
2	A'	3164	3016	14.22
3	A'	3153	3005	14.57
4	A'	3097	2952	19.53
5	A'	3061	2917	26.77
6	A'	1794	1710	0.84
7	A'	1519	1448	12.14
8	A'	1500	1429	3.03
9	A'	1441	1373	3.55
10	A'	1354	1290	23.07
11	A'	1342	1279	15.20
12	A'	1318	1256	1.72
13	A'	1145	1092	0.11
14	A'	1069	1019	12.62
15	A'	931	887	10.75
16	A'	735	701	21.75
17	A'	595	567	4.26
18	A'	338	322	1.11
19	A'	174	166	0.84
20	A"	3145	2997	6.31
21	A"	3122	2975	17.61
22	A"	1506	1436	7.86
23	A"	1221	1163	2.07
24	A"	1079	1029	0.05
25	A"	1003	956	36.29
26	A"	964	918	0.00
27	A"	734	699	0.42
28	A"	244	232	4.52
29	A"	209	199	2.33
30	A"	118	112	1.50

Unscaled Zero Point Vibrational Energy (zpe) 22137.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 21099.4 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 PBE1PBE/6-31G**

A	B	C
0.35221	0.06027	0.05247

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	0.295	0.000
C2	0.000	1.012	0.000
C3	1.219	0.479	0.000
C4	2.488	1.268	0.000
Cl5	-1.193	-1.492	0.000
H6	-1.901	0.564	0.883
H7	-1.901	0.564	-0.883
H8	-0.112	2.099	0.000
H9	1.316	-0.605	0.000
H10	2.298	2.346	0.000
H11	3.100	1.030	0.880
H12	3.100	1.030	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4946	2.5372	3.9222	1.7908	1.0950	1.0950	2.1659	2.7770	4.1511	4.5574	4.5574
C2	1.4946		1.3307	2.5015	2.7737	2.1430	2.1430	1.0922	2.0854	2.6568	3.2221	3.2221
C3	2.5372	1.3307		1.4943	3.1151	3.2435	3.2435	2.0964	1.0892	2.1560	2.1478	2.1478
C4	3.9222	2.5015	1.4943		4.6010	4.5319	4.5319	2.7298	2.2105	1.0948	1.0975	1.0975
Cl5	1.7908	2.7737	3.1151	4.6010		2.3467	2.3467	3.7497	2.6605	5.1879	5.0556	5.0556
H6	1.0950	2.1430	3.2435	4.5319	2.3467		1.7655	2.5166	3.5344	4.6455	5.0219	5.3222
H7	1.0950	2.1430	3.2435	4.5319	2.3467	1.7655		2.5166	3.5344	4.6455	5.3222	5.0219
H8	2.1659	1.0922	2.0964	2.7298	3.7497	2.5166	2.5166		3.0581	2.4224	3.4973	3.4973
H9	2.7770	2.0854	1.0892	2.2105	2.6605	3.5344	3.5344	3.0581		3.1109	2.5752	2.5752
H10	4.1511	2.6568	2.1560	1.0948	5.1879	4.6455	4.6455	2.4224	3.1109		1.7747	1.7747
H11	4.5574	3.2221	2.1478	1.0975	5.0556	5.0219	5.3222	3.4973	2.5752	1.7747		1.7596
H12	4.5574	3.2221	2.1478	1.0975	5.0556	5.3222	5.0219	3.4973	2.5752	1.7747	1.7596

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	127.711	C1	C2	H8	112.788
C2	C1	Cl5	114.888	C2	C1	H6	110.752
C2	C1	H7	110.752	C2	C3	C4	124.523
C2	C3	H9	118.690	C3	C2	H8	119.501
C3	C4	H10	111.836	C3	C4	H11	111.006
C3	C4	H12	111.006	C4	C3	H9	116.787
Cl5	C1	H6	106.304	Cl5	C1	H7	106.304
H6	C1	H7	107.448	H10	C4	H11	108.104
H10	C4	H12	108.104	H11	C4	H12	106.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.479
2	C	-0.144
3	C	-0.108
4	C	-0.572
5	Cl	-0.065
6	H	0.228
7	H	0.228
8	H	0.168
9	H	0.188
10	H	0.180
11	H	0.188
12	H	0.188

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

	x	y	z	Total
	0.339	2.004	0.000	2.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.084	-2.608	0.000
y	-2.608	-38.144	0.000
z	0.000	0.000	-39.046

Traceless
	x	y	z
x	3.510	-2.608	0.000
y	-2.608	-1.078	0.000
z	0.000	0.000	-2.432

Polar
3z²-r²	-4.865
x²-y²	3.059
xy	-2.608
xz	0.000
yz	0.000

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

	x	y	z
x	9.747	0.407	0.000
y	0.407	8.289	0.000
z	0.000	0.000	4.858

<r²> (average value of r²) Å²

<r²>	209.089
(<r²>)^1/2	14.460

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-616.457322
Energy at 298.15K	-616.464389
HF Energy	-616.457322
Nuclear repulsion energy	201.261454

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3048	17.24
2	A	3180	3031	1.68
3	A	3173	3024	26.68
4	A	3156	3008	2.46
5	A	3122	2976	14.94
6	A	3119	2973	16.78
7	A	3061	2918	22.63
8	A	1777	1693	13.40
9	A	1517	1446	14.57
10	A	1506	1435	2.90
11	A	1505	1434	9.50
12	A	1439	1371	2.62
13	A	1359	1296	8.27
14	A	1345	1282	1.61
15	A	1301	1240	40.91
16	A	1224	1166	3.17
17	A	1143	1089	0.70
18	A	1123	1070	2.56
19	A	1077	1027	0.33
20	A	1012	965	33.55
21	A	964	919	12.63
22	A	904	862	2.89
23	A	808	770	15.99
24	A	706	673	60.87
25	A	495	472	1.76
26	A	358	341	4.27
27	A	278	265	2.23
28	A	214	204	1.17
29	A	160	152	2.56
30	A	89	85	0.34

Unscaled Zero Point Vibrational Energy (zpe) 22155.6 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 21116.5 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/6-31G**

A	B	C
0.49523	0.04895	0.04723

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.820	0.114
C2	0.518	0.169	0.452
C3	1.600	0.235	-0.327
C4	2.923	-0.380	-0.011
Cl5	-2.100	-0.395	-0.104
H6	-1.122	1.483	0.910
H7	-0.710	1.385	-0.819
H8	0.554	-0.377	1.394
H9	1.531	0.777	-1.272
H10	2.904	-0.907	0.948
H11	3.217	-1.095	-0.789
H12	3.713	0.381	0.032

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4857	2.4838	3.8885	1.8116	1.0931	1.0920	2.1988	2.6893	4.1480	4.5179	4.5088
C2	1.4857		1.3341	2.5096	2.7352	2.1510	2.1454	1.0897	2.0894	2.6640	3.2286	3.2291
C3	2.4838	1.3341		1.4929	3.7593	3.2394	2.6272	2.1047	1.0917	2.1518	2.1448	2.1483
C4	3.8885	2.5096	1.4929		5.0236	4.5475	4.1195	2.7545	2.2060	1.0943	1.0974	1.0975
Cl5	1.8116	2.7352	3.7593	5.0236		2.3477	2.3684	3.0476	3.9899	5.1390	5.4066	5.8658
H6	1.0931	2.1510	3.2394	4.5475	2.3477		1.7792	2.5499	3.5062	4.6824	5.3258	5.0361
H7	1.0920	2.1454	2.6272	4.1195	2.3684	1.7792		3.0984	2.3662	4.6305	4.6456	4.6150
H8	2.1988	1.0897	2.1047	2.7545	3.0476	2.5499	3.0984		3.0649	2.4505	3.5184	3.5229
H9	2.6893	2.0894	1.0917	2.2060	3.9899	3.5062	2.3662	3.0649		3.1063	2.5658	2.5722
H10	4.1480	2.6640	2.1518	1.0943	5.1390	4.6824	4.6305	2.4505	3.1063		1.7752	1.7755
H11	4.5179	3.2286	2.1448	1.0974	5.4066	5.3258	4.6456	3.5184	2.5658	1.7752		1.7601
H12	4.5088	3.2291	2.1483	1.0975	5.8658	5.0361	4.6150	3.5229	2.5722	1.7755	1.7601

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	123.398	C1	C2	H8	116.405
C2	C1	Cl5	111.723	C2	C1	H6	112.152
C2	C1	H7	111.765	C2	C3	C4	125.079
C2	C3	H9	118.591	C3	C2	H8	120.195
C3	C4	H10	111.628	C3	C4	H11	110.863
C3	C4	H12	111.142	C4	C3	H9	116.330
Cl5	C1	H6	105.150	Cl5	C1	H7	106.665
H6	C1	H7	109.029	H10	C4	H11	108.181
H10	C4	H12	108.207	H11	C4	H12	106.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.487
2	C	-0.108
3	C	-0.115
4	C	-0.571
5	Cl	-0.082
6	H	0.228
7	H	0.223
8	H	0.176
9	H	0.165
10	H	0.187
11	H	0.193
12	H	0.189

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

	x	y	z	Total
	2.305	1.253	0.159	2.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.347	-2.026	-1.045
y	-2.026	-37.434	-0.869
z	-1.045	-0.869	-36.802

Traceless
	x	y	z
x	-2.228	-2.026	-1.045
y	-2.026	0.640	-0.869
z	-1.045	-0.869	1.588

Polar
3z²-r²	3.176
x²-y²	-1.912
xy	-2.026
xz	-1.045
yz	-0.869

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

	x	y	z
x	11.420	0.233	-0.841
y	0.233	6.029	-0.367
z	-0.841	-0.367	6.318

<r²> (average value of r²) Å²

<r²>	231.204
(<r²>)^1/2	15.205

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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