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/STO-3G

	hartrees
Energy at 0K	-608.477938
Energy at 298.15K	-608.484718
HF Energy	-608.239270
Nuclear repulsion energy	201.720012

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3098	1.23
2	A'	3520	3069	3.22
3	A'	3496	3048	4.42
4	A'	3386	2952	1.24
5	A'	3365	2934	2.27
6	A'	1859	1621	0.71
7	A'	1725	1504	2.68
8	A'	1674	1460	0.87
9	A'	1614	1407	3.61
10	A'	1465	1277	41.22
11	A'	1428	1245	1.87
12	A'	1411	1230	0.73
13	A'	1227	1069	1.57
14	A'	1140	994	4.93
15	A'	1009	880	3.05
16	A'	825	720	10.20
17	A'	620	540	2.13
18	A'	347	302	0.68
19	A'	174	151	1.54
20	A"	3532	3080	1.34
21	A"	3497	3049	0.35
22	A"	1719	1499	1.78
23	A"	1309	1141	0.13
24	A"	1184	1032	0.08
25	A"	1101	960	13.03
26	A"	1022	891	0.26
27	A"	759	662	0.00
28	A"	244	212	2.77
29	A"	172	150	0.11
30	A"	70	61	1.43

Unscaled Zero Point Vibrational Energy (zpe) 24222.1 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 21119.3 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/STO-3G

A	B	C
0.33270	0.05842	0.05066

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.352	0.304	0.000
C2	0.000	1.050	0.000
C3	1.226	0.485	0.000
C4	2.535	1.291	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	3.141	1.048	0.892
H12	3.141	1.048	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5439	2.5835	4.0095	1.8356	1.1110	1.1110	2.2240	2.8214	4.2253	4.6398	4.6398
C2	1.5439		1.3493	2.5459	2.8407	2.1963	2.1963	1.1024	2.1205	2.6815	3.2648	3.2648
C3	2.5835	1.3493		1.5368	3.1498	3.2983	3.2983	2.1301	1.1013	2.1893	2.1860	2.1860
C4	4.0095	2.5459	1.5368		4.6763	4.6264	4.6264	2.7772	2.2589	1.1032	1.1053	1.1053
Cl5	1.8356	2.8407	3.1498	4.6763		2.4031	2.4031	3.8314	2.6765	5.2606	5.1231	5.1231
H6	1.1110	2.1963	3.2983	4.6264	2.4031		1.7964	2.5817	3.5871	4.7278	5.1095	5.4140
H7	1.1110	2.1963	3.2983	4.6264	2.4031	1.7964		2.5817	3.5871	4.7278	5.4140	5.1095
H8	2.2240	1.1024	2.1301	2.7772	3.8314	2.5817	2.5817		3.1051	2.4491	3.5430	3.5430
H9	2.8214	2.1205	1.1013	2.2589	2.6765	3.5871	3.5871	3.1051		3.1545	2.6220	2.6220
H10	4.2253	2.6815	2.1893	1.1032	5.2606	4.7278	4.7278	2.4491	3.1545		1.7923	1.7923
H11	4.6398	3.2648	2.1860	1.1053	5.1231	5.1095	5.4140	3.5430	2.6220	1.7923		1.7836
H12	4.6398	3.2648	2.1860	1.1053	5.1231	5.4140	5.1095	3.5430	2.6220	1.7923	1.7836

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	126.369	C1	C2	H8	113.318
C2	C1	Cl5	114.126	C2	C1	H6	110.578
C2	C1	H7	110.578	C2	C3	C4	123.675
C2	C3	H9	119.496	C3	C2	H8	120.313
C3	C4	H10	110.976	C3	C4	H11	110.598
C3	C4	H12	110.598	C4	C3	H9	116.830
Cl5	C1	H6	106.689	Cl5	C1	H7	106.689
H6	C1	H7	107.892	H10	C4	H11	108.493
H10	C4	H12	108.493	H11	C4	H12	107.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-608.479971
Energy at 298.15K	-608.486781
HF Energy	-608.241699
Nuclear repulsion energy	197.501197

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3099	1.07
2	A	3532	3079	1.15
3	A	3523	3072	0.47
4	A	3514	3064	2.49
5	A	3497	3049	7.15
6	A	3398	2963	1.04
7	A	3366	2935	1.75
8	A	1844	1607	2.45
9	A	1722	1502	2.69
10	A	1717	1497	2.18
11	A	1666	1452	0.50
12	A	1612	1405	4.57
13	A	1468	1280	6.07
14	A	1434	1251	5.00
15	A	1405	1225	39.88
16	A	1314	1145	0.32
17	A	1222	1066	1.64
18	A	1184	1032	0.16
19	A	1173	1023	4.52
20	A	1104	963	10.88
21	A	1039	906	2.71
22	A	949	828	2.84
23	A	895	780	23.47
24	A	789	688	6.42
25	A	513	447	1.87
26	A	372	324	1.64
27	A	280	244	1.09
28	A	187	163	0.79
29	A	152	133	1.16
30	A	77	67	0.76

Unscaled Zero Point Vibrational Energy (zpe) 24250.2 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 21143.8 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 MP2/STO-3G

A	B	C
0.45806	0.04754	0.04577

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

Geometric Data calculated at MP2/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	0.465
C3	1.611	0.208	-0.364
C4	2.972	-0.396	0.011
Cl5	-2.124	-0.424	-0.082
H6	-1.164	1.581	0.831
H7	-0.738	1.369	-0.914
H8	0.602	-0.195	1.475
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		1.5343	2.5382	3.9803	1.8468	1.1099	1.1088	2.2512	2.7491	4.2195	4.6058	4.6001
C2	1.5343		1.3527	2.5526	2.8013	2.2009	2.1945	1.1013	2.1244	2.6866	3.2722	3.2689
C3	2.5382	1.3527		1.5366	3.7984	3.3180	2.6768	2.1359	1.1029	2.1869	2.1850	2.1868
C4	3.9803	2.5526	1.5366		5.0975	4.6570	4.2118	2.7928	2.2568	1.1031	1.1054	1.1054
Cl5	1.8468	2.8013	3.7984	5.0975		2.4032	2.4138	3.1480	4.0167	5.2107	5.4554	5.9455
H6	1.1099	2.2009	3.3180	4.6570	2.4032		1.8087	2.5860	3.6021	4.7604	5.4306	5.1538
H7	1.1088	2.1945	2.6768	4.2118	2.4138	1.8087		3.1543	2.4215	4.7047	4.7472	4.6968
H8	2.2512	1.1013	2.1359	2.7928	3.1480	2.5860	3.1543		3.1103	2.4657	3.5581	3.5573
H9	2.7491	2.1244	1.1029	2.2568	4.0167	3.6021	2.4215	3.1103		3.1521	2.6179	2.6203
H10	4.2195	2.6866	2.1869	1.1031	5.2107	4.7604	4.7047	2.4657	3.1521		1.7928	1.7931
H11	4.6058	3.2722	2.1850	1.1054	5.4554	5.4306	4.7472	3.5581	2.6179	1.7928		1.7844
H12	4.6001	3.2689	2.1868	1.1054	5.9455	5.1538	4.6968	3.5573	2.6203	1.7931	1.7844

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	122.964	C1	C2	H8	116.375
C2	C1	Cl5	111.564	C2	C1	H6	111.681
C2	C1	H7	111.236	C2	C3	C4	124.000
C2	C3	H9	119.438	C3	C2	H8	120.661
C3	C4	H10	110.816	C3	C4	H11	110.529
C3	C4	H12	110.668	C4	C3	H9	116.560
Cl5	C1	H6	106.045	Cl5	C1	H7	106.842
H6	C1	H7	109.223	H10	C4	H11	108.534
H10	C4	H12	108.564	H11	C4	H12	107.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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