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/CEP-121G

	hartrees
Energy at 0K	-41.009847
Energy at 298.15K	-41.016746
HF Energy	-40.612906
Nuclear repulsion energy	87.298712

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3058	12.07
2	A'	3075	3002	33.10
3	A'	3066	2993	21.96
4	A'	3033	2960	26.82
5	A'	2960	2889	40.77
6	A'	1679	1638	0.55
7	A'	1532	1495	11.52
8	A'	1503	1467	1.32
9	A'	1461	1426	5.25
10	A'	1362	1329	30.82
11	A'	1342	1310	2.08
12	A'	1309	1277	3.46
13	A'	1127	1100	0.34
14	A'	1058	1033	7.02
15	A'	915	893	8.13
16	A'	678	662	15.21
17	A'	558	545	6.16
18	A'	325	317	0.96
19	A'	171	166	1.30
20	A"	3116	3042	13.88
21	A"	3054	2981	34.54
22	A"	1496	1460	8.10
23	A"	1181	1152	6.19
24	A"	1080	1054	0.45
25	A"	961	938	13.92
26	A"	956	933	37.52
27	A"	693	677	0.26
28	A"	231	226	6.93
29	A"	175	171	0.66
30	A"	69	67	1.67

Unscaled Zero Point Vibrational Energy (zpe) 21649.8 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 21130.2 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/CEP-121G

A	B	C
0.32502	0.05730	0.04964

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.352	0.339	0.000
C2	0.000	1.055	0.000
C3	1.247	0.490	0.000
C4	2.543	1.308	0.000
Cl5	-1.214	-1.553	0.000
H6	-1.934	0.579	0.901
H7	-1.934	0.579	-0.901
H8	-0.096	2.151	0.000
H9	1.346	-0.600	0.000
H10	2.326	2.390	0.000
H11	3.154	1.077	0.891
H12	3.154	1.077	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5293	2.6025	4.0136	1.8979	1.0992	1.0992	2.2041	2.8564	4.2108	4.6517	4.6517
C2	1.5293		1.3684	2.5559	2.8772	2.1861	2.1861	1.1004	2.1332	2.6821	3.2774	3.2774
C3	2.6025	1.3684		1.5331	3.1989	3.3070	3.3070	2.1357	1.0950	2.1850	2.1855	2.1855
C4	4.0136	2.5559	1.5331		4.7232	4.6250	4.6250	2.7708	2.2530	1.1034	1.1043	1.1043
Cl5	1.8979	2.8772	3.1989	4.7232		2.4243	2.4243	3.8696	2.7318	5.2996	5.1767	5.1767
H6	1.0992	2.1861	3.3070	4.6250	2.4243		1.8015	2.5809	3.6000	4.7161	5.1125	5.4173
H7	1.0992	2.1861	3.3070	4.6250	2.4243	1.8015		2.5809	3.6000	4.7161	5.4173	5.1125
H8	2.2041	1.1004	2.1357	2.7708	3.8696	2.5809	2.5809		3.1063	2.4341	3.5368	3.5368
H9	2.8564	2.1332	1.0950	2.2530	2.7318	3.6000	3.6000	3.1063		3.1468	2.6226	2.6226
H10	4.2108	2.6821	2.1850	1.1034	5.2996	4.7161	4.7161	2.4341	3.1468		1.7891	1.7891
H11	4.6517	3.2774	2.1855	1.1043	5.1767	5.1125	5.4173	3.5368	2.6226	1.7891		1.7813
H12	4.6517	3.2774	2.1855	1.1043	5.1767	5.4173	5.1125	3.5368	2.6226	1.7891	1.7813

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	127.739	C1	C2	H8	112.879
C2	C1	Cl5	113.746	C2	C1	H6	111.495
C2	C1	H7	111.495	C2	C3	C4	123.393
C2	C3	H9	119.566	C3	C2	H8	119.382
C3	C4	H10	110.891	C3	C4	H11	110.877
C3	C4	H12	110.877	C4	C3	H9	117.041
Cl5	C1	H6	104.821	Cl5	C1	H7	104.821
H6	C1	H7	110.068	H10	C4	H11	108.273
H10	C4	H12	108.273	H11	C4	H12	107.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-41.013414
Energy at 298.15K	-41.020344
HF Energy	-40.616562
Nuclear repulsion energy	86.277026

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3071	19.35
2	A	3111	3036	16.10
3	A	3089	3015	43.52
4	A	3069	2995	8.50
5	A	3055	2982	31.47
6	A	3050	2977	26.34
7	A	2963	2892	36.83
8	A	1663	1624	8.98
9	A	1529	1492	12.13
10	A	1497	1461	9.16
11	A	1492	1456	4.51
12	A	1461	1426	4.20
13	A	1363	1331	15.86
14	A	1342	1310	9.33
15	A	1327	1295	23.95
16	A	1217	1188	3.90
17	A	1131	1104	0.58
18	A	1098	1072	5.17
19	A	1082	1056	2.52
20	A	967	944	16.53
21	A	956	933	38.94
22	A	876	855	3.45
23	A	769	751	10.60
24	A	638	623	53.42
25	A	488	476	2.08
26	A	336	328	3.51
27	A	273	266	1.60
28	A	185	180	1.65
29	A	147	144	1.77
30	A	81	79	0.65

Unscaled Zero Point Vibrational Energy (zpe) 21699.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 21178.8 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/CEP-121G

A	B	C
0.43992	0.04697	0.04510

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	0.897	0.038
C2	0.545	0.280	0.466
C3	1.625	0.184	-0.376
C4	2.979	-0.412	0.023
Cl5	-2.149	-0.436	-0.068
H6	-1.159	1.622	0.763
H7	-0.710	1.332	-0.968
H8	0.606	-0.097	1.494
H9	1.531	0.552	-1.407
H10	2.957	-0.758	1.070
H11	3.234	-1.271	-0.622
H12	3.786	0.334	-0.080

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5139	2.5325	3.9698	1.9206	1.0970	1.0977	2.2361	2.7381	4.2060	4.6000	4.5918
C2	1.5139		1.3726	2.5682	2.8384	2.1892	2.1772	1.0967	2.1341	2.6944	3.2891	3.2872
C3	2.5325	1.3726		1.5313	3.8367	3.3343	2.6693	2.1479	1.0995	2.1795	2.1827	2.1863
C4	3.9698	2.5682	1.5313		5.1281	4.6694	4.1990	2.8092	2.2520	1.1027	1.1042	1.1042
Cl5	1.9206	2.8384	3.8367	5.1281		2.4294	2.4500	3.1848	4.0381	5.2412	5.4750	5.9847
H6	1.0970	2.1892	3.3343	4.6694	2.4294		1.8117	2.5701	3.6179	4.7647	5.4391	5.1796
H7	1.0977	2.1772	2.6693	4.1990	2.4500	1.8117		3.1366	2.4132	4.6875	4.7384	4.6909
H8	2.2361	1.0967	2.1479	2.8092	3.1848	2.5701	3.1366		3.1135	2.4789	3.5720	3.5749
H9	2.7381	2.1341	1.0995	2.2520	4.0381	3.6179	2.4132	3.1135		3.1444	2.6157	2.6259
H10	4.2060	2.6944	2.1795	1.1027	5.2412	4.7647	4.6875	2.4789	3.1444		1.7892	1.7896
H11	4.6000	3.2891	2.1827	1.1042	5.4750	5.4391	4.7384	3.5720	2.6157	1.7892		1.7815
H12	4.5918	3.2872	2.1863	1.1042	5.9847	5.1796	4.6909	3.5749	2.6259	1.7896	1.7815

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	122.575	C1	C2	H8	116.959
C2	C1	Cl5	110.913	C2	C1	H6	112.996
C2	C1	H7	111.968	C2	C3	C4	124.259
C2	C3	H9	118.955	C3	C2	H8	120.466
C3	C4	H10	110.622	C3	C4	H11	110.781
C3	C4	H12	111.069	C4	C3	H9	116.785
Cl5	C1	H6	103.868	Cl5	C1	H7	105.243
H6	C1	H7	111.278	H10	C4	H11	108.334
H10	C4	H12	108.373	H11	C4	H12	107.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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