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 MP2=FULL/STO-3G

	hartrees
Energy at 0K	-608.479818
Energy at 298.15K	-608.486600
HF Energy	-608.239327
Nuclear repulsion energy	201.745526

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 MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3159	1.23
2	A'	3520	3129	3.20
3	A'	3496	3108	4.42
4	A'	3387	3011	1.24
5	A'	3366	2992	2.27
6	A'	1860	1653	0.71
7	A'	1725	1533	2.69
8	A'	1675	1489	0.87
9	A'	1614	1434	3.60
10	A'	1465	1302	41.19
11	A'	1428	1270	1.87
12	A'	1411	1254	0.73
13	A'	1227	1091	1.56
14	A'	1141	1014	4.94
15	A'	1009	897	3.06
16	A'	826	734	10.19
17	A'	620	551	2.13
18	A'	347	308	0.67
19	A'	174	154	1.54
20	A"	3533	3140	1.33
21	A"	3498	3109	0.35
22	A"	1719	1528	1.78
23	A"	1309	1164	0.13
24	A"	1184	1053	0.08
25	A"	1101	979	13.02
26	A"	1023	909	0.26
27	A"	759	675	0.00
28	A"	244	217	2.77
29	A"	172	153	0.11
30	A"	70	62	1.43

Unscaled Zero Point Vibrational Energy (zpe) 24227.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 21535.4 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 MP2=FULL/STO-3G

A	B	C
0.33281	0.05843	0.05067

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.351	0.304	0.000
C2	0.000	1.050	0.000
C3	1.225	0.485	0.000
C4	2.534	1.290	0.000
Cl5	-1.199	-1.525	0.000
H6	-1.947	0.574	0.898
H7	-1.947	0.574	-0.898
H8	-0.107	2.147	0.000
H9	1.317	-0.612	0.000
H10	2.331	2.375	0.000
H11	3.140	1.047	0.892
H12	3.140	1.047	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5435	2.5831	4.0088	1.8354	1.1109	1.1109	2.2237	2.8210	4.2247	4.6392	4.6392
C2	1.5435		1.3491	2.5456	2.8404	2.1959	2.1959	1.1024	2.1203	2.6813	3.2644	3.2644
C3	2.5831	1.3491		1.5365	3.1495	3.2979	3.2979	2.1298	1.1013	2.1890	2.1857	2.1857
C4	4.0088	2.5456	1.5365		4.6758	4.6257	4.6257	2.7768	2.2585	1.1032	1.1052	1.1052
Cl5	1.8354	2.8404	3.1495	4.6758		2.4029	2.4029	3.8309	2.6763	5.2601	5.1226	5.1226
H6	1.1109	2.1959	3.2979	4.6257	2.4029		1.7961	2.5812	3.5867	4.7272	5.1088	5.4132
H7	1.1109	2.1959	3.2979	4.6257	2.4029	1.7961		2.5812	3.5867	4.7272	5.4132	5.1088
H8	2.2237	1.1024	2.1298	2.7768	3.8309	2.5812	2.5812		3.1047	2.4489	3.5426	3.5426
H9	2.8210	2.1203	1.1013	2.2585	2.6763	3.5867	3.5867	3.1047		3.1542	2.6217	2.6217
H10	4.2247	2.6813	2.1890	1.1032	5.2601	4.7272	4.7272	2.4489	3.1542		1.7921	1.7921
H11	4.6392	3.2644	2.1857	1.1052	5.1226	5.1088	5.4132	3.5426	2.6217	1.7921		1.7834
H12	4.6392	3.2644	2.1857	1.1052	5.1226	5.4132	5.1088	3.5426	2.6217	1.7921	1.7834

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	126.374	C1	C2	H8	113.319
C2	C1	Cl5	114.133	C2	C1	H6	110.575
C2	C1	H7	110.575	C2	C3	C4	123.682
C2	C3	H9	119.489	C3	C2	H8	120.307
C3	C4	H10	110.981	C3	C4	H11	110.603
C3	C4	H12	110.603	C4	C3	H9	116.829
Cl5	C1	H6	106.694	Cl5	C1	H7	106.694
H6	C1	H7	107.880	H10	C4	H11	108.489
H10	C4	H12	108.489	H11	C4	H12	107.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-608.481848
Energy at 298.15K	-608.488660
HF Energy	-608.241756
Nuclear repulsion energy	197.525997

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 MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3160	1.07
2	A	3533	3140	1.14
3	A	3524	3132	0.46
4	A	3515	3124	2.49
5	A	3498	3109	7.14
6	A	3399	3021	1.04
7	A	3366	2992	1.75
8	A	1844	1640	2.45
9	A	1722	1531	2.69
10	A	1717	1526	2.18
11	A	1666	1481	0.50
12	A	1612	1433	4.55
13	A	1468	1305	6.08
14	A	1435	1275	5.02
15	A	1405	1249	39.80
16	A	1314	1168	0.32
17	A	1223	1087	1.64
18	A	1184	1053	0.17
19	A	1173	1043	4.50
20	A	1105	982	10.87
21	A	1039	924	2.72
22	A	949	844	2.84
23	A	895	795	23.46
24	A	789	701	6.40
25	A	513	456	1.86
26	A	372	330	1.64
27	A	280	249	1.10
28	A	187	166	0.79
29	A	152	135	1.16
30	A	77	69	0.76

Unscaled Zero Point Vibrational Energy (zpe) 24255.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 21560.3 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 MP2=FULL/STO-3G

A	B	C
0.45827	0.04755	0.04578

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.804	0.859	0.068
C2	0.542	0.239	0.464
C3	1.611	0.208	-0.364
C4	2.972	-0.396	0.011
Cl5	-2.124	-0.424	-0.083
H6	-1.163	1.580	0.831
H7	-0.738	1.369	-0.914
H8	0.602	-0.196	1.474
H9	1.526	0.644	-1.374
H10	2.951	-0.805	1.036
H11	3.240	-1.211	-0.686
H12	3.768	0.369	-0.046

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5340	2.5379	3.9796	1.8465	1.1098	1.1087	2.2509	2.7488	4.2190	4.6052	4.5995
C2	1.5340		1.3526	2.5522	2.8010	2.2005	2.1941	1.1012	2.1241	2.6864	3.2719	3.2685
C3	2.5379	1.3526		1.5363	3.7981	3.3175	2.6765	2.1356	1.1029	2.1867	2.1847	2.1865
C4	3.9796	2.5522	1.5363		5.0969	4.6562	4.2112	2.7924	2.2564	1.1031	1.1053	1.1053
Cl5	1.8465	2.8010	3.7981	5.0969		2.4030	2.4136	3.1476	4.0165	5.2102	5.4550	5.9449
H6	1.1098	2.2005	3.3175	4.6562	2.4030		1.8085	2.5857	3.6015	4.7597	5.4298	5.1530
H7	1.1087	2.1941	2.6765	4.2112	2.4136	1.8085		3.1539	2.4212	4.7041	4.7465	4.6962
H8	2.2509	1.1012	2.1356	2.7924	3.1476	2.5857	3.1539		3.1099	2.4654	3.5577	3.5569
H9	2.7488	2.1241	1.1029	2.2564	4.0165	3.6015	2.4212	3.1099		3.1518	2.6176	2.6200
H10	4.2190	2.6864	2.1867	1.1031	5.2102	4.7597	4.7041	2.4654	3.1518		1.7926	1.7929
H11	4.6052	3.2719	2.1847	1.1053	5.4550	5.4298	4.7465	3.5577	2.6176	1.7926		1.7842
H12	4.5995	3.2685	2.1865	1.1053	5.9449	5.1530	4.6962	3.5569	2.6200	1.7929	1.7842

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	122.971	C1	C2	H8	116.374
C2	C1	Cl5	111.571	C2	C1	H6	111.678
C2	C1	H7	111.233	C2	C3	C4	124.007
C2	C3	H9	119.433	C3	C2	H8	120.654
C3	C4	H10	110.821	C3	C4	H11	110.534
C3	C4	H12	110.673	C4	C3	H9	116.559
Cl5	C1	H6	106.050	Cl5	C1	H7	106.847
H6	C1	H7	109.212	H10	C4	H11	108.530
H10	C4	H12	108.560	H11	C4	H12	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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