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 HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-613.547168
Energy at 298.15K	-613.554328
HF Energy	-613.547168
Nuclear repulsion energy	205.512334

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3067	5.84
2	A'	3160	3034	6.85
3	A'	3143	3017	11.98
4	A'	3093	2969	12.32
5	A'	3056	2933	19.05
6	A'	1776	1704	0.85
7	A'	1555	1492	16.28
8	A'	1524	1463	6.38
9	A'	1465	1406	7.09
10	A'	1378	1323	1.05
11	A'	1368	1313	11.96
12	A'	1321	1268	7.37
13	A'	1143	1097	3.49
14	A'	1063	1020	12.06
15	A'	936	899	11.50
16	A'	713	684	19.70
17	A'	593	569	6.82
18	A'	348	334	0.84
19	A'	184	177	0.94
20	A"	3141	3015	3.54
21	A"	3111	2987	14.07
22	A"	1546	1484	11.13
23	A"	1252	1202	0.99
24	A"	1112	1068	0.91
25	A"	1015	975	54.94
26	A"	967	928	0.14
27	A"	757	727	0.81
28	A"	244	234	6.84
29	A"	206	198	2.00
30	A"	120	115	1.57

Unscaled Zero Point Vibrational Energy (zpe) 22243.8 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 21351.8 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 HSEh1PBE/3-21G*

A	B	C
0.34273	0.06096	0.05278

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.322	0.317	0.000
C2	0.000	1.027	0.000
C3	1.205	0.467	0.000
C4	2.492	1.240	0.000
Cl5	-1.184	-1.486	0.000
H6	-1.905	0.579	0.888
H7	-1.905	0.579	-0.888
H8	-0.096	2.114	0.000
H9	1.284	-0.618	0.000
H10	2.310	2.320	0.000
H11	3.094	0.990	0.883
H12	3.094	0.990	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5004	2.5310	3.9243	1.8081	1.0947	1.0947	2.1748	2.7681	4.1477	4.5537	4.5537
C2	1.5004		1.3285	2.5016	2.7780	2.1492	2.1492	1.0907	2.0866	2.6475	3.2183	3.2183
C3	2.5310	1.3285		1.5017	3.0857	3.2361	3.2361	2.0983	1.0881	2.1573	2.1505	2.1505
C4	3.9243	2.5016	1.5017		4.5768	4.5347	4.5347	2.7321	2.2165	1.0950	1.0978	1.0978
Cl5	1.8081	2.7780	3.0857	4.5768		2.3609	2.3609	3.7602	2.6159	5.1666	5.0216	5.0216
H6	1.0947	2.1492	3.2361	4.5347	2.3609		1.7768	2.5328	3.5200	4.6463	5.0164	5.3201
H7	1.0947	2.1492	3.2361	4.5347	2.3609	1.7768		2.5328	3.5200	4.6463	5.3201	5.0164
H8	2.1748	1.0907	2.0983	2.7321	3.7602	2.5328	2.5328		3.0602	2.4154	3.4961	3.4961
H9	2.7681	2.0866	1.0881	2.2165	2.6159	3.5200	3.5200	3.0602		3.1119	2.5778	2.5778
H10	4.1477	2.6475	2.1573	1.0950	5.1666	4.6463	4.6463	2.4154	3.1119		1.7785	1.7785
H11	4.5537	3.2183	2.1505	1.0978	5.0216	5.0164	5.3201	3.4961	2.5778	1.7785		1.7668
H12	4.5537	3.2183	2.1505	1.0978	5.0216	5.3201	5.0164	3.4961	2.5778	1.7785	1.7668

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	126.829	C1	C2	H8	113.190
C2	C1	Cl5	113.881	C2	C1	H6	110.853
C2	C1	H7	110.853	C2	C3	C4	124.113
C2	C3	H9	119.082	C3	C2	H8	119.981
C3	C4	H10	111.395	C3	C4	H11	110.678
C3	C4	H12	110.678	C4	C3	H9	116.804
Cl5	C1	H6	106.232	Cl5	C1	H7	106.232
H6	C1	H7	108.499	H10	C4	H11	108.395
H10	C4	H12	108.395	H11	C4	H12	107.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.584
2	C	-0.196
3	C	-0.190
4	C	-0.675
5	Cl	-0.051
6	H	0.276
7	H	0.276
8	H	0.221
9	H	0.239
10	H	0.219
11	H	0.232
12	H	0.232

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

	x	y	z	Total
	0.345	2.051	0.000	2.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.039	-2.612	0.000
y	-2.612	-38.240	0.000
z	0.000	0.000	-39.675

Traceless
	x	y	z
x	3.918	-2.612	0.000
y	-2.612	-0.883	0.000
z	0.000	0.000	-3.035

Polar
3z²-r²	-6.071
x²-y²	3.201
xy	-2.612
xz	0.000
yz	0.000

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

	x	y	z
x	9.214	0.309	0.000
y	0.309	7.943	0.000
z	0.000	0.000	4.397

<r²> (average value of r²) Å²

<r²>	208.222
(<r²>)^1/2	14.430

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-613.548639
Energy at 298.15K	-613.555718
HF Energy	-613.548639
Nuclear repulsion energy	200.871782

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3071	11.96
2	A	3179	3051	1.19
3	A	3167	3040	17.33
4	A	3145	3019	2.37
5	A	3119	2994	11.12
6	A	3113	2988	12.13
7	A	3058	2935	15.35
8	A	1757	1686	10.68
9	A	1551	1489	16.99
10	A	1544	1482	12.52
11	A	1531	1469	8.94
12	A	1462	1403	8.79
13	A	1385	1330	2.03
14	A	1371	1316	0.14
15	A	1314	1261	27.12
16	A	1241	1191	4.07
17	A	1150	1104	1.42
18	A	1109	1065	1.14
19	A	1095	1051	4.23
20	A	1019	978	48.03
21	A	980	941	15.72
22	A	905	869	2.12
23	A	824	791	8.25
24	A	670	643	70.52
25	A	509	489	2.09
26	A	362	347	5.01
27	A	284	273	2.67
28	A	208	199	1.72
29	A	160	153	2.34
30	A	87	83	0.39

Unscaled Zero Point Vibrational Energy (zpe) 22247.3 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 21355.2 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 HSEh1PBE/3-21G*

A	B	C
0.47256	0.04934	0.04744

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.851	0.088
C2	0.521	0.213	0.453
C3	1.590	0.225	-0.342
C4	2.912	-0.395	0.003
Cl5	-2.089	-0.414	-0.092
H6	-1.137	1.530	0.863
H7	-0.715	1.375	-0.868
H8	0.558	-0.280	1.422
H9	1.524	0.712	-1.315
H10	2.883	-0.866	0.990
H11	3.185	-1.159	-0.738
H12	3.710	0.359	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4892	2.4832	3.8922	1.8336	1.0921	1.0916	2.1985	2.6959	4.1393	4.5157	4.5121
C2	1.4892		1.3324	2.5082	2.7391	2.1563	2.1501	1.0879	2.0933	2.6514	3.2242	3.2245
C3	2.4832	1.3324		1.5002	3.7425	3.2543	2.6293	2.1054	1.0904	2.1528	2.1478	2.1516
C4	3.8922	2.5082	1.5002		5.0020	4.5652	4.1288	2.7519	2.2112	1.0946	1.0979	1.0979
Cl5	1.8336	2.7391	3.7425	5.0020		2.3658	2.3857	3.0522	3.9769	5.1079	5.3647	5.8511
H6	1.0921	2.1563	3.2543	4.5652	2.3658		1.7882	2.5415	3.5344	4.6810	5.3352	5.0606
H7	1.0916	2.1501	2.6293	4.1288	2.3857	1.7882		3.0990	2.3774	4.6279	4.6521	4.6225
H8	2.1985	1.0879	2.1054	2.7519	3.0522	2.5415	3.0990		3.0677	2.4362	3.5127	3.5169
H9	2.6959	2.0933	1.0904	2.2112	3.9769	3.5344	2.3774	3.0677		3.1065	2.5670	2.5758
H10	4.1393	2.6514	2.1528	1.0946	5.1079	4.6810	4.6279	2.4362	3.1065		1.7786	1.7792
H11	4.5157	3.2242	2.1478	1.0979	5.3647	5.3352	4.6521	3.5127	2.5670	1.7786		1.7675
H12	4.5121	3.2245	2.1516	1.0979	5.8511	5.0606	4.6225	3.5169	2.5758	1.7792	1.7675

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	123.205	C1	C2	H8	116.238
C2	C1	Cl5	110.618	C2	C1	H6	112.389
C2	C1	H7	111.923	C2	C3	C4	124.511
C2	C3	H9	119.192	C3	C2	H8	120.556
C3	C4	H10	111.162	C3	C4	H11	110.561
C3	C4	H12	110.863	C4	C3	H9	116.297
Cl5	C1	H6	105.080	Cl5	C1	H7	106.511
H6	C1	H7	109.942	H10	C4	H11	108.433
H10	C4	H12	108.483	H11	C4	H12	107.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.576
2	C	-0.184
3	C	-0.178
4	C	-0.675
5	Cl	-0.068
6	H	0.276
7	H	0.267
8	H	0.227
9	H	0.215
10	H	0.228
11	H	0.237
12	H	0.232

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

	x	y	z	Total
	2.349	1.305	0.111	2.689
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.465	-2.353	-1.046
y	-2.353	-37.917	-0.981
z	-1.046	-0.981	-36.929

Traceless
	x	y	z
x	-2.043	-2.353	-1.046
y	-2.353	0.281	-0.981
z	-1.046	-0.981	1.762

Polar
3z²-r²	3.524
x²-y²	-1.549
xy	-2.353
xz	-1.046
yz	-0.981

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

	x	y	z
x	10.954	0.240	-0.872
y	0.240	5.607	-0.340
z	-0.872	-0.340	5.982

<r²> (average value of r²) Å²

<r²>	230.623
(<r²>)^1/2	15.186

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

using model chemistry: HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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