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 MP2/6-31G

	hartrees
Energy at 0K	-615.331660
Energy at 298.15K	-615.338673
HF Energy	-614.927008
Nuclear repulsion energy	201.248198

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3058	8.57
2	A'	3140	3004	25.30
3	A'	3134	2999	13.81
4	A'	3119	2984	14.34
5	A'	3050	2918	26.79
6	A'	1738	1663	0.68
7	A'	1572	1505	9.87
8	A'	1552	1485	2.29
9	A'	1492	1427	3.87
10	A'	1388	1328	16.38
11	A'	1378	1318	7.23
12	A'	1332	1275	10.70
13	A'	1152	1102	1.14
14	A'	1086	1039	6.79
15	A'	943	902	8.04
16	A'	684	654	15.30
17	A'	569	544	8.61
18	A'	335	321	1.17
19	A'	175	167	1.27
20	A"	3183	3046	7.88
21	A"	3124	2989	24.71
22	A"	1553	1486	6.86
23	A"	1218	1166	2.62
24	A"	1123	1075	0.04
25	A"	1006	962	44.03
26	A"	981	938	0.13
27	A"	741	709	0.35
28	A"	239	229	5.83
29	A"	190	181	0.68
30	A"	84	80	1.80

Unscaled Zero Point Vibrational Energy (zpe) 22238.0 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 21277.3 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 MP2/6-31G

A	B	C
0.32919	0.05809	0.05032

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.332	0.342	0.000
C2	0.000	1.049	0.000
C3	1.234	0.498	0.000
C4	2.519	1.300	0.000
Cl5	-1.205	-1.550	0.000
H6	-1.919	0.576	0.894
H7	-1.919	0.576	-0.894
H8	-0.102	2.140	0.000
H9	1.335	-0.589	0.000
H10	2.309	2.379	0.000
H11	3.129	1.070	0.886
H12	3.129	1.070	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5079	2.5703	3.9688	1.8967	1.0948	1.0948	2.1789	2.8248	4.1727	4.6064	4.6064
C2	1.5079		1.3509	2.5319	2.8649	2.1694	2.1694	1.0964	2.1127	2.6654	3.2524	3.2524
C3	2.5703	1.3509		1.5155	3.1848	3.2782	3.2782	2.1167	1.0914	2.1674	2.1695	2.1695
C4	3.9688	2.5319	1.5155		4.6901	4.5854	4.5854	2.7525	2.2294	1.0997	1.1001	1.1001
Cl5	1.8967	2.8649	3.1848	4.6901		2.4148	2.4148	3.8522	2.7161	5.2722	5.1421	5.1421
H6	1.0948	2.1694	3.2782	4.5854	2.4148		1.7874	2.5592	3.5703	4.6834	5.0728	5.3760
H7	1.0948	2.1694	3.2782	4.5854	2.4148	1.7874		2.5592	3.5703	4.6834	5.3760	5.0728
H8	2.1789	1.0964	2.1167	2.7525	3.8522	2.5592	2.5592		3.0842	2.4230	3.5169	3.5169
H9	2.8248	2.1127	1.0914	2.2294	2.7161	3.5703	3.5703	3.0842		3.1241	2.5996	2.5996
H10	4.1727	2.6654	2.1674	1.0997	5.2722	4.6834	4.6834	2.4230	3.1241		1.7808	1.7808
H11	4.6064	3.2524	2.1695	1.1001	5.1421	5.0728	5.3760	3.5169	2.5996	1.7808		1.7729
H12	4.6064	3.2524	2.1695	1.1001	5.1421	5.3760	5.0728	3.5169	2.5996	1.7808	1.7729

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	127.991	C1	C2	H8	112.625
C2	C1	Cl5	114.111	C2	C1	H6	111.947
C2	C1	H7	111.947	C2	C3	C4	123.982
C2	C3	H9	119.394	C3	C2	H8	119.383
C3	C4	H10	110.950	C3	C4	H11	111.088
C3	C4	H12	111.088	C4	C3	H9	116.624
Cl5	C1	H6	104.435	Cl5	C1	H7	104.435
H6	C1	H7	109.435	H10	C4	H11	108.099
H10	C4	H12	108.099	H11	C4	H12	107.368

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-615.334573
Energy at 298.15K	-615.341577
HF Energy	-614.930402
Nuclear repulsion energy	196.988992

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3074	10.47
2	A	3175	3038	13.69
3	A	3154	3018	32.41
4	A	3136	3001	5.37
5	A	3134	2998	14.36
6	A	3124	2989	21.96
7	A	3051	2920	23.31
8	A	1721	1646	8.30
9	A	1569	1501	10.33
10	A	1552	1485	8.01
11	A	1547	1480	4.54
12	A	1491	1427	3.86
13	A	1396	1336	2.55
14	A	1375	1316	0.07
15	A	1332	1275	48.42
16	A	1239	1186	3.43
17	A	1152	1102	0.75
18	A	1123	1075	1.27
19	A	1117	1069	5.87
20	A	1011	967	37.57
21	A	985	943	10.28
22	A	898	859	2.70
23	A	808	773	8.23
24	A	637	609	62.62
25	A	500	479	2.27
26	A	343	328	3.98
27	A	282	270	1.88
28	A	196	187	1.33
29	A	153	147	2.03
30	A	84	81	0.60

Unscaled Zero Point Vibrational Energy (zpe) 22249.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 21288.7 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 MP2/6-31G

A	B	C
0.45289	0.04728	0.04543

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.750	0.884	0.060
C2	0.547	0.254	0.456
C3	1.626	0.196	-0.363
C4	2.960	-0.410	0.015
Cl5	-2.149	-0.425	-0.077
H6	-1.133	1.591	0.799
H7	-0.702	1.349	-0.928
H8	0.597	-0.170	1.462
H9	1.549	0.612	-1.373
H10	2.931	-0.807	1.040
H11	3.224	-1.235	-0.664
H12	3.768	0.335	-0.042

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4951	2.5092	3.9297	1.9200	1.0924	1.0936	2.2113	2.7231	4.1673	4.5612	4.5523
C2	1.4951		1.3552	2.5415	2.8303	2.1742	2.1617	1.0929	2.1159	2.6738	3.2614	3.2600
C3	2.5092	1.3552		1.5137	3.8358	3.3022	2.6579	2.1261	1.0954	2.1623	2.1662	2.1703
C4	3.9297	2.5415	1.5137		5.1097	4.6231	4.1705	2.7811	2.2277	1.0990	1.1002	1.1002
Cl5	1.9200	2.8303	3.8358	5.1097		2.4215	2.4423	3.1575	4.0535	5.2147	5.4650	5.9651
H6	1.0924	2.1742	3.3022	4.6231	2.4215		1.7971	2.5561	3.5875	4.7245	5.3951	5.1284
H7	1.0936	2.1617	2.6579	4.1705	2.4423	1.7971		3.1155	2.4097	4.6598	4.7066	4.6679
H8	2.2113	1.0929	2.1261	2.7811	3.1575	2.5561	3.1155		3.0910	2.4556	3.5430	3.5453
H9	2.7231	2.1159	1.0954	2.2277	4.0535	3.5875	2.4097	3.0910		3.1214	2.5916	2.6020
H10	4.1673	2.6738	2.1623	1.0990	5.2147	4.7245	4.6598	2.4556	3.1214		1.7810	1.7815
H11	4.5612	3.2614	2.1662	1.1002	5.4650	5.3951	4.7066	3.5430	2.5916	1.7810		1.7736
H12	4.5523	3.2600	2.1703	1.1002	5.9651	5.1284	4.6679	3.5453	2.6020	1.7815	1.7736

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	123.284	C1	C2	H8	116.537
C2	C1	Cl5	111.338	C2	C1	H6	113.426
C2	C1	H7	112.317	C2	C3	C4	124.625
C2	C3	H9	119.029	C3	C2	H8	120.179
C3	C4	H10	110.707	C3	C4	H11	110.947
C3	C4	H12	111.274	C4	C3	H9	116.346
Cl5	C1	H6	103.564	Cl5	C1	H7	104.939
H6	C1	H7	110.586	H10	C4	H11	108.161
H10	C4	H12	108.197	H11	C4	H12	107.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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