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 B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-616.484193
Energy at 298.15K	-616.491289
HF Energy	-616.248477
Nuclear repulsion energy	205.211763

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 B2PLYP=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3219	7.76
2	A'	3175	3175	16.45
3	A'	3163	3163	15.81
4	A'	3111	3111	20.77
5	A'	3073	3073	27.71
6	A'	1772	1772	0.75
7	A'	1531	1531	9.25
8	A'	1512	1512	2.00
9	A'	1451	1451	2.50
10	A'	1361	1361	26.72
11	A'	1349	1349	13.89
12	A'	1323	1323	3.49
13	A'	1142	1142	0.14
14	A'	1066	1066	10.01
15	A'	931	931	9.19
16	A'	725	725	20.43
17	A'	590	590	5.01
18	A'	339	339	1.23
19	A'	175	175	0.82
20	A"	3161	3161	8.23
21	A"	3135	3135	21.52
22	A"	1518	1518	5.49
23	A"	1221	1221	2.11
24	A"	1087	1087	0.29
25	A"	1009	1009	30.34
26	A"	969	969	0.00
27	A"	733	733	0.34
28	A"	241	241	4.12
29	A"	205	205	1.51
30	A"	111	111	1.55

Unscaled Zero Point Vibrational Energy (zpe) 22198.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22198.3 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 B2PLYP=FULL/6-31G**

A	B	C
0.35047	0.05996	0.05219

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.297	0.000
C2	0.000	1.016	0.000
C3	1.221	0.482	0.000
C4	2.491	1.278	0.000
Cl5	-1.193	-1.500	0.000
H6	-1.900	0.562	0.881
H7	-1.900	0.562	-0.881
H8	-0.110	2.099	0.000
H9	1.320	-0.599	0.000
H10	2.293	2.350	0.000
H11	3.099	1.043	0.878
H12	3.099	1.043	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4984	2.5427	3.9299	1.8016	1.0906	1.0906	2.1672	2.7826	4.1509	4.5619	4.5619
C2	1.4984		1.3334	2.5047	2.7852	2.1435	2.1435	1.0884	2.0858	2.6528	3.2214	3.2214
C3	2.5427	1.3334		1.4985	3.1239	3.2448	3.2448	2.0954	1.0849	2.1542	2.1477	2.1477
C4	3.9299	2.5047	1.4985		4.6142	4.5358	4.5358	2.7282	2.2120	1.0909	1.0932	1.0932
Cl5	1.8016	2.7852	3.1239	4.6142		2.3513	2.3513	3.7587	2.6698	5.1944	5.0664	5.0664
H6	1.0906	2.1435	3.2448	4.5358	2.3513		1.7621	2.5186	3.5346	4.6433	5.0230	5.3220
H7	1.0906	2.1435	3.2448	4.5358	2.3513	1.7621		2.5186	3.5346	4.6433	5.3220	5.0230
H8	2.1672	1.0884	2.0954	2.7282	3.7587	2.5186	2.5186		3.0537	2.4166	3.4912	3.4912
H9	2.7826	2.0858	1.0849	2.2120	2.6698	3.5346	3.5346	3.0537		3.1057	2.5757	2.5757
H10	4.1509	2.6528	2.1542	1.0909	5.1944	4.6433	4.6433	2.4166	3.1057		1.7688	1.7688
H11	4.5619	3.2214	2.1477	1.0932	5.0664	5.0230	5.3220	3.4912	2.5757	1.7688		1.7552
H12	4.5619	3.2214	2.1477	1.0932	5.0664	5.3220	5.0230	3.4912	2.5757	1.7688	1.7552

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	127.677	C1	C2	H8	112.850
C2	C1	Cl5	114.817	C2	C1	H6	110.782
C2	C1	H7	110.782	C2	C3	C4	124.267
C2	C3	H9	118.846	C3	C2	H8	119.473
C3	C4	H10	111.630	C3	C4	H11	110.960
C3	C4	H12	110.960	C4	C3	H9	116.887
Cl5	C1	H6	106.154	Cl5	C1	H7	106.154
H6	C1	H7	107.775	H10	C4	H11	108.161
H10	C4	H12	108.161	H11	C4	H12	106.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-616.486479
Energy at 298.15K	-616.493540
HF Energy	-616.250901
Nuclear repulsion energy	200.901436

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 B2PLYP=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3210	19.43
2	A	3195	3195	2.14
3	A	3184	3184	26.18
4	A	3167	3167	4.78
5	A	3136	3136	18.93
6	A	3132	3132	18.02
7	A	3074	3074	24.12
8	A	1757	1757	10.82
9	A	1529	1529	10.84
10	A	1518	1518	2.08
11	A	1517	1517	6.58
12	A	1449	1449	1.94
13	A	1369	1369	7.65
14	A	1351	1351	1.59
15	A	1310	1310	46.95
16	A	1226	1226	2.69
17	A	1144	1144	0.59
18	A	1113	1113	2.97
19	A	1085	1085	0.72
20	A	1015	1015	28.42
21	A	969	969	8.95
22	A	903	903	2.88
23	A	806	806	13.94
24	A	696	696	59.97
25	A	497	497	1.67
26	A	356	356	4.02
27	A	280	280	1.92
28	A	211	211	1.01
29	A	160	160	2.30
30	A	88	88	0.35

Unscaled Zero Point Vibrational Energy (zpe) 22222.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22222.0 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 B2PLYP=FULL/6-31G**

A	B	C
0.49030	0.04880	0.04706

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.828	0.106
C2	0.522	0.181	0.453
C3	1.602	0.231	-0.333
C4	2.927	-0.384	-0.007
Cl5	-2.104	-0.399	-0.100
H6	-1.123	1.496	0.890
H7	-0.710	1.376	-0.832
H8	0.561	-0.345	1.403
H9	1.530	0.753	-1.285
H10	2.905	-0.889	0.959
H11	3.216	-1.114	-0.768
H12	3.716	0.373	0.021

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4882	2.4871	3.8950	1.8223	1.0887	1.0879	2.1992	2.6909	4.1475	4.5209	4.5119
C2	1.4882		1.3367	2.5136	2.7453	2.1508	2.1442	1.0859	2.0891	2.6610	3.2288	3.2287
C3	2.4871	1.3367		1.4973	3.7657	3.2438	2.6278	2.1037	1.0879	2.1500	2.1450	2.1482
C4	3.8950	2.5136	1.4973		5.0321	4.5548	4.1243	2.7545	2.2085	1.0904	1.0932	1.0933
Cl5	1.8223	2.7453	3.7657	5.0321		2.3529	2.3730	3.0601	3.9919	5.1430	5.4085	5.8716
H6	1.0887	2.1508	3.2438	4.5548	2.3529		1.7752	2.5471	3.5104	4.6818	5.3278	5.0427
H7	1.0879	2.1442	2.6278	4.1243	2.3730	1.7752		3.0938	2.3690	4.6270	4.6492	4.6173
H8	2.1992	1.0859	2.1037	2.7545	3.0601	2.5471	3.0938		3.0602	2.4467	3.5142	3.5178
H9	2.6909	2.0891	1.0879	2.2085	3.9919	3.5104	2.3690	3.0602		3.1019	2.5674	2.5739
H10	4.1475	2.6610	2.1500	1.0904	5.1430	4.6818	4.6270	2.4467	3.1019		1.7693	1.7695
H11	4.5209	3.2288	2.1450	1.0932	5.4085	5.3278	4.6492	3.5142	2.5674	1.7693		1.7559
H12	4.5119	3.2287	2.1482	1.0933	5.8716	5.0427	4.6173	3.5178	2.5739	1.7695	1.7559

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	123.304	C1	C2	H8	116.506
C2	C1	Cl5	111.656	C2	C1	H6	112.231
C2	C1	H7	111.744	C2	C3	C4	124.890
C2	C3	H9	118.639	C3	C2	H8	120.188
C3	C4	H10	111.405	C3	C4	H11	110.834
C3	C4	H12	111.083	C4	C3	H9	116.471
Cl5	C1	H6	105.050	Cl5	C1	H7	106.508
H6	C1	H7	109.284	H10	C4	H11	108.242
H10	C4	H12	108.258	H11	C4	H12	106.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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