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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-616.836606
Energy at 298.15K	-616.843658
HF Energy	-616.836606
Nuclear repulsion energy	204.203351

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3060	8.32
2	A'	3126	3014	17.63
3	A'	3109	2998	18.56
4	A'	3069	2959	18.87
5	A'	3026	2918	32.89
6	A'	1749	1687	0.97
7	A'	1497	1443	14.52
8	A'	1478	1426	3.11
9	A'	1422	1371	3.04
10	A'	1340	1292	13.47
11	A'	1329	1281	26.95
12	A'	1302	1255	6.22
13	A'	1122	1081	0.26
14	A'	1046	1008	11.95
15	A'	913	880	11.42
16	A'	702	677	23.20
17	A'	580	559	7.40
18	A'	334	322	1.28
19	A'	169	163	0.91
20	A"	3114	3003	3.86
21	A"	3077	2967	18.55
22	A"	1485	1432	8.09
23	A"	1197	1154	4.07
24	A"	1071	1033	1.01
25	A"	989	954	42.32
26	A"	952	918	0.20
27	A"	734	708	0.61
28	A"	241	232	5.31
29	A"	206	199	2.55
30	A"	114	110	1.39

Unscaled Zero Point Vibrational Energy (zpe) 21833.3 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 21051.6 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 B3LYP/6-31+G**

A	B	C
0.34901	0.05915	0.05155

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.297	0.000
C2	0.000	1.018	0.000
C3	1.228	0.495	0.000
C4	2.498	1.296	0.000
Cl5	-1.200	-1.515	0.000
H6	-1.905	0.557	0.884
H7	-1.905	0.557	-0.884
H8	-0.119	2.104	0.000
H9	1.335	-0.589	0.000
H10	2.301	2.373	0.000
H11	3.110	1.061	0.880
H12	3.110	1.061	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5010	2.5521	3.9433	1.8158	1.0938	1.0938	2.1679	2.7946	4.1708	4.5773	4.5773
C2	1.5010		1.3353	2.5138	2.8035	2.1498	2.1498	1.0924	2.0890	2.6703	3.2327	3.2327
C3	2.5521	1.3353		1.5019	3.1521	3.2559	3.2559	2.0993	1.0885	2.1631	2.1534	2.1534
C4	3.9433	2.5138	1.5019		4.6455	4.5513	4.5513	2.7396	2.2152	1.0946	1.0973	1.0973
Cl5	1.8158	2.8035	3.1521	4.6455		2.3613	2.3613	3.7775	2.6984	5.2321	5.0979	5.0979
H6	1.0938	2.1498	3.2559	4.5513	2.3613		1.7686	2.5223	3.5479	4.6654	5.0401	5.3400
H7	1.0938	2.1498	3.2559	4.5513	2.3613	1.7686		2.5223	3.5479	4.6654	5.3400	5.0401
H8	2.1679	1.0924	2.0993	2.7396	3.7775	2.5223	2.5223		3.0604	2.4354	3.5062	3.5062
H9	2.7946	2.0890	1.0885	2.2152	2.6984	3.5479	3.5479	3.0604		3.1153	2.5785	2.5785
H10	4.1708	2.6703	2.1631	1.0946	5.2321	4.6654	4.6654	2.4354	3.1153		1.7748	1.7748
H11	4.5773	3.2327	2.1534	1.0973	5.0979	5.0401	5.3400	3.5062	2.5785	1.7748		1.7599
H12	4.5773	3.2327	2.1534	1.0973	5.0979	5.3400	5.0401	3.5062	2.5785	1.7748	1.7599

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	128.161	C1	C2	H8	112.474
C2	C1	Cl5	115.068	C2	C1	H6	110.919
C2	C1	H7	110.919	C2	C3	C4	124.651
C2	C3	H9	118.701	C3	C2	H8	119.364
C3	C4	H10	111.875	C3	C4	H11	110.932
C3	C4	H12	110.932	C4	C3	H9	116.648
Cl5	C1	H6	105.811	Cl5	C1	H7	105.811
H6	C1	H7	107.899	H10	C4	H11	108.137
H10	C4	H12	108.137	H11	C4	H12	106.624

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.667
2	C	0.251
3	C	0.051
4	C	-0.779
5	Cl	0.009
6	H	0.196
7	H	0.196
8	H	0.130
9	H	0.146
10	H	0.148
11	H	0.160
12	H	0.160

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

	x	y	z	Total
	0.357	2.084	0.000	2.115
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.104	-2.750	0.000
y	-2.750	-39.367	0.000
z	0.000	0.000	-40.140

Traceless
	x	y	z
x	3.650	-2.750	0.000
y	-2.750	-1.245	0.000
z	0.000	0.000	-2.405

Polar
3z²-r²	-4.811
x²-y²	3.263
xy	-2.750
xz	0.000
yz	0.000

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

	x	y	z
x	10.969	0.504	0.000
y	0.504	9.360	0.000
z	0.000	0.000	6.577

<r²> (average value of r²) Å²

<r²>	212.860
(<r²>)^1/2	14.590

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-616.839413
Energy at 298.15K	-616.846416
HF Energy	-616.839413
Nuclear repulsion energy	200.013555

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3054	18.51
2	A	3152	3040	2.59
3	A	3137	3025	25.08
4	A	3115	3003	6.73
5	A	3095	2984	14.63
6	A	3078	2968	16.46
7	A	3028	2919	27.66
8	A	1732	1670	17.08
9	A	1495	1441	16.94
10	A	1488	1435	3.50
11	A	1483	1430	9.38
12	A	1419	1368	2.30
13	A	1346	1298	5.16
14	A	1333	1286	1.05
15	A	1282	1236	49.95
16	A	1202	1159	4.09
17	A	1122	1082	0.69
18	A	1094	1055	2.82
19	A	1068	1030	1.42
20	A	995	959	42.14
21	A	955	921	11.20
22	A	888	857	3.85
23	A	802	773	10.84
24	A	658	634	77.19
25	A	494	476	1.69
26	A	347	335	6.15
27	A	278	268	2.15
28	A	211	203	1.40
29	A	157	152	2.79
30	A	89	86	0.37

Unscaled Zero Point Vibrational Energy (zpe) 21854.8 cm^-1
Scaled (by 0.9642) 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 B3LYP/6-31+G**

A	B	C
0.47887	0.04852	0.04675

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.844	0.080
C2	0.527	0.217	0.455
C3	1.603	0.210	-0.343
C4	2.934	-0.389	0.004
Cl5	-2.110	-0.410	-0.088
H6	-1.137	1.533	0.843
H7	-0.716	1.357	-0.881
H8	0.573	-0.252	1.437
H9	1.524	0.673	-1.328
H10	2.929	-0.834	1.003
H11	3.209	-1.169	-0.718
H12	3.728	0.367	-0.031

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4893	2.4926	3.9048	1.8429	1.0914	1.0906	2.2020	2.6974	4.1659	4.5302	4.5251
C2	1.4893		1.3391	2.5224	2.7650	2.1569	2.1521	1.0894	2.0930	2.6783	3.2382	3.2412
C3	2.4926	1.3391		1.5002	3.7734	3.2651	2.6427	2.1077	1.0915	2.1588	2.1497	2.1537
C4	3.9048	2.5224	1.5002		5.0453	4.5791	4.1419	2.7653	2.2111	1.0941	1.0974	1.0973
Cl5	1.8429	2.7650	3.7734	5.0453		2.3642	2.3862	3.0911	3.9899	5.1738	5.4102	5.8905
H6	1.0914	2.1569	3.2651	4.5791	2.3642		1.7832	2.5422	3.5402	4.7074	5.3498	5.0785
H7	1.0906	2.1521	2.6427	4.1419	2.3862	1.7832		3.1027	2.3848	4.6519	4.6705	4.6320
H8	2.2020	1.0894	2.1077	2.7653	3.0911	2.5422	3.1027		3.0671	2.4653	3.5261	3.5348
H9	2.6974	2.0930	1.0915	2.2111	3.9899	3.5402	2.3848	3.0671		3.1113	2.5694	2.5754
H10	4.1659	2.6783	2.1588	1.0941	5.1738	4.7074	4.6519	2.4653	3.1113		1.7754	1.7756
H11	4.5302	3.2382	2.1497	1.0974	5.4102	5.3498	4.6705	3.5261	2.5694	1.7754		1.7604
H12	4.5251	3.2412	2.1537	1.0973	5.8905	5.0785	4.6320	3.5348	2.5754	1.7756	1.7604

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	123.501	C1	C2	H8	116.423
C2	C1	Cl5	111.714	C2	C1	H6	112.479
C2	C1	H7	112.137	C2	C3	C4	125.244
C2	C3	H9	118.531	C3	C2	H8	120.076
C3	C4	H10	111.686	C3	C4	H11	110.748
C3	C4	H12	111.074	C4	C3	H9	116.225
Cl5	C1	H6	104.428	Cl5	C1	H7	106.002
H6	C1	H7	109.617	H10	C4	H11	108.225
H10	C4	H12	108.247	H11	C4	H12	106.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	0.035
3	C	0.068
4	C	-0.722
5	Cl	-0.101
6	H	0.196
7	H	0.183
8	H	0.135
9	H	0.126
10	H	0.154
11	H	0.164
12	H	0.160

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

	x	y	z	Total
	2.421	1.282	0.077	2.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.644	-2.297	-1.009
y	-2.297	-38.647	-0.783
z	-1.009	-0.783	-37.690

Traceless
	x	y	z
x	-2.475	-2.297	-1.009
y	-2.297	0.519	-0.783
z	-1.009	-0.783	1.956

Polar
3z²-r²	3.912
x²-y²	-1.996
xy	-2.297
xz	-1.009
yz	-0.783

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

	x	y	z
x	13.161	0.238	-0.804
y	0.238	7.536	-0.098
z	-0.804	-0.098	7.683

<r²> (average value of r²) Å²

<r²>	234.046
(<r²>)^1/2	15.299

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

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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