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 CCD/6-31G

	hartrees
Energy at 0K	-615.380775
Energy at 298.15K	-615.387761
HF Energy	-614.926387
Nuclear repulsion energy	200.881772

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3030	9.39
2	A'	3103	2978	22.81
3	A'	3086	2961	18.92
4	A'	3082	2957	16.41
5	A'	3010	2888	27.49
6	A'	1759	1688	0.67
7	A'	1554	1491	9.10
8	A'	1536	1474	2.49
9	A'	1480	1420	4.09
10	A'	1382	1326	16.35
11	A'	1370	1315	5.05
12	A'	1327	1273	9.73
13	A'	1142	1096	1.15
14	A'	1078	1034	5.69
15	A'	937	900	6.51
16	A'	681	653	14.12
17	A'	568	545	7.43
18	A'	334	320	1.06
19	A'	175	168	1.25
20	A"	3140	3013	8.95
21	A"	3073	2948	27.54
22	A"	1536	1474	6.53
23	A"	1212	1163	2.55
24	A"	1114	1069	0.09
25	A"	994	954	39.62
26	A"	972	932	2.31
27	A"	743	713	0.23
28	A"	235	226	5.35
29	A"	185	177	0.50
30	A"	85	81	1.73

Unscaled Zero Point Vibrational Energy (zpe) 22024.8 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 21132.8 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 CCD/6-31G

A	B	C
0.32936	0.05778	0.05009

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

Geometric Data calculated at CCD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.334	0.336	0.000
C2	0.000	1.049	0.000
C3	1.234	0.503	0.000
C4	2.521	1.312	0.000
Cl5	-1.206	-1.557	0.000
H6	-1.922	0.573	0.896
H7	-1.922	0.573	-0.896
H8	-0.109	2.142	0.000
H9	1.345	-0.585	0.000
H10	2.310	2.394	0.000
H11	3.133	1.082	0.890
H12	3.133	1.082	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5123	2.5735	3.9769	1.8971	1.0977	1.0977	2.1823	2.8333	4.1848	4.6157	4.6157
C2	1.5123		1.3492	2.5350	2.8706	2.1737	2.1737	1.0992	2.1165	2.6731	3.2572	3.2572
C3	2.5735	1.3492		1.5201	3.1930	3.2819	3.2819	2.1191	1.0943	2.1755	2.1756	2.1756
C4	3.9769	2.5350	1.5201		4.7029	4.5931	4.5931	2.7585	2.2321	1.1031	1.1038	1.1038
Cl5	1.8971	2.8706	3.1930	4.7029		2.4189	2.4189	3.8580	2.7295	5.2883	5.1556	5.1556
H6	1.0977	2.1737	3.2819	4.5931	2.4189		1.7919	2.5601	3.5808	4.6937	5.0813	5.3859
H7	1.0977	2.1737	3.2819	4.5931	2.4189	1.7919		2.5601	3.5808	4.6937	5.3859	5.0813
H8	2.1823	1.0992	2.1191	2.7585	3.8580	2.5601	2.5601		3.0912	2.4319	3.5253	3.5253
H9	2.8333	2.1165	1.0943	2.2321	2.7295	3.5808	3.5808	3.0912		3.1318	2.6018	2.6018
H10	4.1848	2.6731	2.1755	1.1031	5.2883	4.6937	4.6937	2.4319	3.1318		1.7863	1.7863
H11	4.6157	3.2572	2.1756	1.1038	5.1556	5.0813	5.3859	3.5253	2.6018	1.7863		1.7791
H12	4.6157	3.2572	2.1756	1.1038	5.1556	5.3859	5.0813	3.5253	2.6018	1.7863	1.7791

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	128.057	C1	C2	H8	112.405
C2	C1	Cl5	114.221	C2	C1	H6	111.796
C2	C1	H7	111.796	C2	C3	C4	124.032
C2	C3	H9	119.670	C3	C2	H8	119.537
C3	C4	H10	111.064	C3	C4	H11	111.033
C3	C4	H12	111.033	C4	C3	H9	116.298
Cl5	C1	H6	104.558	Cl5	C1	H7	104.558
H6	C1	H7	109.412	H10	C4	H11	108.082
H10	C4	H12	108.082	H11	C4	H12	107.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-615.383304
Energy at 298.15K	-615.390278
HF Energy	-614.929808
Nuclear repulsion energy	196.763310

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3042	12.56
2	A	3137	3010	12.01
3	A	3113	2987	31.97
4	A	3099	2973	13.72
5	A	3089	2964	11.08
6	A	3073	2949	25.36
7	A	3011	2889	25.39
8	A	1744	1673	3.89
9	A	1552	1489	8.83
10	A	1535	1473	7.34
11	A	1532	1470	4.67
12	A	1480	1420	3.98
13	A	1388	1332	2.67
14	A	1367	1311	0.13
15	A	1323	1269	39.95
16	A	1228	1178	2.05
17	A	1142	1096	0.69
18	A	1113	1068	0.29
19	A	1106	1061	4.65
20	A	997	956	35.39
21	A	978	938	9.25
22	A	895	858	1.73
23	A	806	774	6.78
24	A	645	619	48.84
25	A	496	476	2.17
26	A	343	329	2.25
27	A	280	269	1.95
28	A	191	183	1.15
29	A	151	145	1.72
30	A	81	78	0.71

Unscaled Zero Point Vibrational Energy (zpe) 22032.6 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 21140.3 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 CCD/6-31G

A	B	C
0.45484	0.04712	0.04527

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

Geometric Data calculated at CCD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	0.881	0.077
C2	0.546	0.233	0.455
C3	1.630	0.213	-0.354
C4	2.966	-0.411	0.008
Cl5	-2.152	-0.421	-0.085
H6	-1.129	1.574	0.839
H7	-0.708	1.374	-0.901
H8	0.584	-0.234	1.445
H9	1.566	0.674	-1.349
H10	2.931	-0.854	1.017
H11	3.236	-1.207	-0.708
H12	3.776	0.339	-0.010

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5015	2.5143	3.9398	1.9163	1.0956	1.0963	2.2152	2.7328	4.1808	4.5723	4.5639
C2	1.5015		1.3527	2.5440	2.8282	2.1800	2.1700	1.0958	2.1188	2.6807	3.2653	3.2647
C3	2.5143	1.3527		1.5185	3.8444	3.2999	2.6666	2.1287	1.0983	2.1704	2.1730	2.1765
C4	3.9398	2.5440	1.5185		5.1190	4.6265	4.1842	2.7876	2.2310	1.1025	1.1038	1.1039
Cl5	1.9163	2.8282	3.8444	5.1190		2.4248	2.4440	3.1408	4.0772	5.2189	5.4807	5.9767
H6	1.0956	2.1800	3.2999	4.6265	2.4248		1.8008	2.5637	3.5869	4.7343	5.4022	5.1289
H7	1.0963	2.1700	2.6666	4.1842	2.4440	1.8008		3.1235	2.4214	4.6775	4.7172	4.6865
H8	2.2152	1.0958	2.1287	2.7876	3.1408	2.5637	3.1235		3.0980	2.4647	3.5517	3.5541
H9	2.7328	2.1188	1.0983	2.2310	4.0772	3.5869	2.4214	3.0980		3.1295	2.5956	2.6048
H10	4.1808	2.6807	2.1704	1.1025	5.2189	4.7343	4.6775	2.4647	3.1295		1.7863	1.7868
H11	4.5723	3.2653	2.1730	1.1038	5.4807	5.4022	4.7172	3.5517	2.5956	1.7863		1.7798
H12	4.5639	3.2647	2.1765	1.1039	5.9767	5.1289	4.6865	3.5541	2.6048	1.7868	1.7798

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	123.414	C1	C2	H8	116.176
C2	C1	Cl5	111.101	C2	C1	H6	113.224
C2	C1	H7	112.366	C2	C3	C4	124.660
C2	C3	H9	119.277	C3	C2	H8	120.409
C3	C4	H10	110.808	C3	C4	H11	110.937
C3	C4	H12	111.212	C4	C3	H9	116.063
Cl5	C1	H6	103.877	Cl5	C1	H7	105.162
H6	C1	H7	110.486	H10	C4	H11	108.127
H10	C4	H12	108.163	H11	C4	H12	107.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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