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/6-31+G**

	hartrees
Energy at 0K	-615.749294
Energy at 298.15K	-615.756367
HF Energy	-615.023717
Nuclear repulsion energy	206.020907

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3062	6.45
2	A'	3215	3020	27.47
3	A'	3213	3018	2.69
4	A'	3149	2958	18.14
5	A'	3112	2923	27.39
6	A'	1762	1655	0.38
7	A'	1543	1449	12.62
8	A'	1521	1428	4.07
9	A'	1460	1371	4.24
10	A'	1382	1298	33.41
11	A'	1353	1270	3.70
12	A'	1334	1253	0.40
13	A'	1156	1085	0.06
14	A'	1082	1016	8.52
15	A'	942	885	8.76
16	A'	754	708	16.86
17	A'	598	562	2.47
18	A'	342	321	0.69
19	A'	179	168	0.71
20	A"	3209	3014	2.85
21	A"	3195	3000	14.87
22	A"	1521	1429	6.90
23	A"	1224	1150	4.12
24	A"	1084	1018	1.58
25	A"	997	937	45.45
26	A"	979	920	1.13
27	A"	718	674	0.30
28	A"	234	220	5.69
29	A"	191	179	1.86
30	A"	94	88	1.23

Unscaled Zero Point Vibrational Energy (zpe) 22401.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 21039.4 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/6-31+G**

A	B	C
0.35257	0.06057	0.05269

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.297	0.000
C2	0.000	1.012	0.000
C3	1.222	0.465	0.000
C4	2.491	1.258	0.000
Cl5	-1.194	-1.482	0.000
H6	-1.893	0.572	0.880
H7	-1.893	0.572	-0.880
H8	-0.098	2.094	0.000
H9	1.313	-0.614	0.000
H10	2.288	2.328	0.000
H11	3.094	1.025	0.877
H12	3.094	1.025	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4968	2.5423	3.9253	1.7829	1.0885	1.0885	2.1706	2.7817	4.1363	4.5542	4.5542
C2	1.4968		1.3386	2.5029	2.7647	2.1337	2.1337	1.0868	2.0903	2.6398	3.2163	3.2163
C3	2.5423	1.3386		1.4967	3.1023	3.2387	3.2387	2.0968	1.0830	2.1469	2.1423	2.1423
C4	3.9253	2.5029	1.4967		4.5918	4.5238	4.5238	2.7203	2.2121	1.0887	1.0901	1.0901
Cl5	1.7829	2.7647	3.1023	4.5918		2.3413	2.3413	3.7402	2.6529	5.1613	5.0437	5.0437
H6	1.0885	2.1337	3.2387	4.5238	2.3413		1.7608	2.5131	3.5303	4.6199	5.0080	5.3074
H7	1.0885	2.1337	3.2387	4.5238	2.3413	1.7608		2.5131	3.5303	4.6199	5.3074	5.0080
H8	2.1706	1.0868	2.0968	2.7203	3.7402	2.5131	2.5131		3.0542	2.3976	3.4792	3.4792
H9	2.7817	2.0903	1.0830	2.2121	2.6529	3.5303	3.5303	3.0542		3.0997	2.5743	2.5743
H10	4.1363	2.6398	2.1469	1.0887	5.1613	4.6199	4.6199	2.3976	3.0997		1.7660	1.7660
H11	4.5542	3.2163	2.1423	1.0901	5.0437	5.0080	5.3074	3.4792	2.5743	1.7660		1.7542
H12	4.5542	3.2163	2.1423	1.0901	5.0437	5.3074	5.0080	3.4792	2.5743	1.7660	1.7542

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	127.345	C1	C2	H8	113.362
C2	C1	Cl5	114.634	C2	C1	H6	110.243
C2	C1	H7	110.243	C2	C3	C4	123.860
C2	C3	H9	118.970	C3	C2	H8	119.293
C3	C4	H10	111.298	C3	C4	H11	110.837
C3	C4	H12	110.837	C4	C3	H9	117.171
Cl5	C1	H6	106.740	Cl5	C1	H7	106.740
H6	C1	H7	107.955	H10	C4	H11	108.290
H10	C4	H12	108.290	H11	C4	H12	107.141

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-615.751969
Energy at 298.15K	-615.759065
HF Energy	-615.026421
Nuclear repulsion energy	201.835161

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3048	16.29
2	A	3231	3035	1.84
3	A	3227	3031	24.13
4	A	3213	3018	2.35
5	A	3195	3001	13.15
6	A	3163	2971	15.61
7	A	3113	2924	23.79
8	A	1751	1644	7.69
9	A	1541	1447	13.42
10	A	1522	1429	7.51
11	A	1521	1428	4.12
12	A	1459	1371	2.84
13	A	1385	1301	18.21
14	A	1356	1274	3.57
15	A	1334	1253	29.13
16	A	1243	1168	2.30
17	A	1160	1090	0.60
18	A	1132	1064	2.30
19	A	1087	1021	2.27
20	A	1003	942	45.96
21	A	980	920	8.97
22	A	910	854	2.37
23	A	810	760	24.63
24	A	729	685	30.87
25	A	501	471	1.44
26	A	363	341	2.18
27	A	282	265	2.01
28	A	202	190	1.25
29	A	160	150	1.88
30	A	87	82	0.49

Unscaled Zero Point Vibrational Energy (zpe) 22453.6 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 21088.4 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/6-31+G**

A	B	C
0.49069	0.04939	0.04764

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.783	0.824	0.105
C2	0.511	0.183	0.457
C3	1.593	0.233	-0.336
C4	2.915	-0.382	-0.006
Cl5	-2.085	-0.400	-0.101
H6	-1.127	1.496	0.887
H7	-0.704	1.373	-0.830
H8	0.556	-0.341	1.406
H9	1.515	0.752	-1.287
H10	2.886	-0.875	0.963
H11	3.197	-1.119	-0.758
H12	3.702	0.373	0.016

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4867	2.4871	3.8912	1.7987	1.0872	1.0868	2.2002	2.6875	4.1332	4.5116	4.5082
C2	1.4867		1.3415	2.5122	2.7188	2.1432	2.1332	1.0847	2.0910	2.6484	3.2219	3.2263
C3	2.4871	1.3415		1.4954	3.7392	3.2378	2.6113	2.1065	1.0862	2.1422	2.1402	2.1427
C4	3.8912	2.5122	1.4954		5.0012	4.5454	4.1060	2.7499	2.2104	1.0883	1.0902	1.0901
Cl5	1.7987	2.7188	3.7392	5.0012		2.3429	2.3624	3.0409	3.9616	5.1058	5.3706	5.8393
H6	1.0872	2.1432	3.2378	4.5454	2.3429		1.7720	2.5446	3.5012	4.6615	5.3137	5.0334
H7	1.0868	2.1332	2.6113	4.1060	2.3624	1.7720		3.0860	2.3497	4.6000	4.6295	4.5967
H8	2.2002	1.0847	2.1065	2.7499	3.0409	2.5446	3.0860		3.0602	2.4311	3.5016	3.5127
H9	2.6875	2.0910	1.0862	2.2104	3.9616	3.5012	2.3497	3.0602		3.0969	2.5705	2.5734
H10	4.1332	2.6484	2.1422	1.0883	5.1058	4.6615	4.6000	2.4311	3.0969		1.7664	1.7666
H11	4.5116	3.2219	2.1402	1.0902	5.3706	5.3137	4.6295	3.5016	2.5705	1.7664		1.7550
H12	4.5082	3.2263	2.1427	1.0901	5.8393	5.0334	4.5967	3.5127	2.5734	1.7666	1.7550

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	123.060	C1	C2	H8	116.804
C2	C1	Cl5	111.345	C2	C1	H6	111.817
C2	C1	H7	111.018	C2	C3	C4	124.551
C2	C3	H9	118.548	C3	C2	H8	120.136
C3	C4	H10	111.038	C3	C4	H11	110.759
C3	C4	H12	110.967	C4	C3	H9	116.901
Cl5	C1	H6	105.908	Cl5	C1	H7	107.330
H6	C1	H7	109.195	H10	C4	H11	108.359
H10	C4	H12	108.380	H11	C4	H12	107.206

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/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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