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 QCISD/3-21G

	hartrees
Energy at 0K	-612.420995
Energy at 298.15K	-612.427969
HF Energy	-611.959765
Nuclear repulsion energy	200.923377

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3062	4.24
2	A'	3103	3008	14.29
3	A'	3092	2997	4.97
4	A'	3085	2990	16.49
5	A'	3019	2926	19.24
6	A'	1728	1675	1.04
7	A'	1574	1525	10.11
8	A'	1542	1494	2.41
9	A'	1478	1433	3.52
10	A'	1377	1335	3.14
11	A'	1371	1329	12.75
12	A'	1300	1260	14.93
13	A'	1128	1093	3.40
14	A'	1028	996	5.16
15	A'	917	889	7.53
16	A'	660	640	13.61
17	A'	551	534	9.95
18	A'	332	322	1.20
19	A'	179	174	1.30
20	A"	3151	3054	4.52
21	A"	3073	2978	19.61
22	A"	1563	1515	6.27
23	A"	1216	1178	1.34
24	A"	1121	1086	0.02
25	A"	1003	972	44.01
26	A"	947	918	0.01
27	A"	743	720	0.48
28	A"	234	227	6.02
29	A"	183	178	0.45
30	A"	92	89	1.86

Unscaled Zero Point Vibrational Energy (zpe) 21974.8 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 21298.0 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 QCISD/3-21G

A	B	C
0.31961	0.05857	0.05046

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.343	0.364	0.000
C2	0.000	1.065	0.000
C3	1.214	0.496	0.000
C4	2.522	1.282	0.000
Cl5	-1.192	-1.554	0.000
H6	-1.927	0.585	0.898
H7	-1.927	0.585	-0.898
H8	-0.093	2.157	0.000
H9	1.298	-0.591	0.000
H10	2.327	2.365	0.000
H11	3.121	1.035	0.889
H12	3.121	1.035	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5151	2.5603	3.9723	1.9242	1.0939	1.0939	2.1853	2.8084	4.1798	4.6009	4.6009
C2	1.5151		1.3406	2.5309	2.8778	2.1797	2.1797	1.0953	2.1042	2.6651	3.2452	3.2452
C3	2.5603	1.3406		1.5260	3.1610	3.2679	3.2679	2.1131	1.0904	2.1751	2.1722	2.1722
C4	3.9723	2.5309	1.5260		4.6731	4.5916	4.5916	2.7568	2.2378	1.0998	1.1006	1.1006
Cl5	1.9242	2.8778	3.1610	4.6731		2.4334	2.4334	3.8700	2.6697	5.2670	5.1087	5.1087
H6	1.0939	2.1797	3.2679	4.5916	2.4334		1.7968	2.5770	3.5480	4.6978	5.0677	5.3739
H7	1.0939	2.1797	3.2679	4.5916	2.4334	1.7968		2.5770	3.5480	4.6978	5.3739	5.0677
H8	2.1853	1.0953	2.1131	2.7568	3.8700	2.5770	2.5770		3.0796	2.4287	3.5180	3.5180
H9	2.8084	2.1042	1.0904	2.2378	2.6697	3.5480	3.5480	3.0796		3.1300	2.6000	2.6000
H10	4.1798	2.6651	2.1751	1.0998	5.2670	4.6978	4.6978	2.4287	3.1300		1.7858	1.7858
H11	4.6009	3.2452	2.1722	1.1006	5.1087	5.0677	5.3739	3.5180	2.6000	1.7858		1.7789
H12	4.6009	3.2452	2.1722	1.1006	5.1087	5.3739	5.0677	3.5180	2.6000	1.7858	1.7789

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	127.317	C1	C2	H8	112.690
C2	C1	Cl5	113.061	C2	C1	H6	112.322
C2	C1	H7	112.322	C2	C3	C4	123.856
C2	C3	H9	119.540	C3	C2	H8	119.993
C3	C4	H10	110.819	C3	C4	H11	110.544
C3	C4	H12	110.544	C4	C3	H9	116.604
Cl5	C1	H6	104.056	Cl5	C1	H7	104.056
H6	C1	H7	110.434	H10	C4	H11	108.501
H10	C4	H12	108.501	H11	C4	H12	107.840

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-612.423045
Energy at 298.15K	-612.429994
HF Energy	-611.962894
Nuclear repulsion energy	196.655065

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3080	5.39
2	A	3137	3040	9.10
3	A	3111	3015	22.01
4	A	3107	3012	6.52
5	A	3088	2993	7.10
6	A	3073	2978	17.84
7	A	3020	2927	17.25
8	A	1711	1659	5.77
9	A	1571	1523	9.57
10	A	1562	1514	7.39
11	A	1541	1494	4.76
12	A	1479	1433	4.39
13	A	1391	1348	1.56
14	A	1371	1329	0.15
15	A	1288	1248	41.04
16	A	1216	1179	1.98
17	A	1130	1095	1.32
18	A	1118	1084	0.08
19	A	1055	1022	7.72
20	A	1003	972	38.40
21	A	962	932	6.33
22	A	873	846	1.72
23	A	802	777	6.24
24	A	621	602	55.11
25	A	498	482	2.41
26	A	340	330	3.31
27	A	281	273	2.22
28	A	190	184	1.32
29	A	150	146	1.89
30	A	81	78	0.68

Unscaled Zero Point Vibrational Energy (zpe) 21973.2 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 21296.5 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 QCISD/3-21G

A	B	C
0.43776	0.04757	0.04550

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.747	0.912	0.070
C2	0.547	0.253	0.452
C3	1.621	0.217	-0.356
C4	2.953	-0.427	0.013
Cl5	-2.142	-0.435	-0.081
H6	-1.136	1.592	0.830
H7	-0.712	1.387	-0.914
H8	0.577	-0.207	1.442
H9	1.565	0.670	-1.350
H10	2.906	-0.860	1.022
H11	3.203	-1.228	-0.700
H12	3.765	0.315	-0.014

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5011	2.5043	3.9349	1.9450	1.0919	1.0928	2.2109	2.7235	4.1699	4.5576	4.5521
C2	1.5011		1.3448	2.5386	2.8258	2.1835	2.1763	1.0919	2.1116	2.6701	3.2519	3.2527
C3	2.5043	1.3448		1.5243	3.8289	3.3016	2.6694	2.1215	1.0945	2.1700	2.1698	2.1733
C4	3.9349	2.5386	1.5243		5.0954	4.6329	4.1931	2.7808	2.2338	1.0993	1.1006	1.1007
Cl5	1.9450	2.8258	3.8289	5.0954		2.4393	2.4612	3.1250	4.0705	5.1845	5.4384	5.9548
H6	1.0919	2.1835	3.3016	4.6329	2.4393		1.8062	2.5587	3.5913	4.7313	5.3963	5.1348
H7	1.0928	2.1763	2.6694	4.1931	2.4612	1.8062		3.1230	2.4265	4.6784	4.7133	4.6911
H8	2.2109	1.0919	2.1215	2.7808	3.1250	2.5587	3.1230		3.0887	2.4543	3.5383	3.5430
H9	2.7235	2.1116	1.0945	2.2338	4.0705	3.5913	2.4265	3.0887		3.1257	2.5909	2.5993
H10	4.1699	2.6701	2.1700	1.0993	5.1845	4.7313	4.6784	2.4543	3.1257		1.7856	1.7863
H11	4.5576	3.2519	2.1698	1.1006	5.4384	5.3963	4.7133	3.5383	2.5909	1.7856		1.7798
H12	4.5521	3.2527	2.1733	1.1007	5.9548	5.1348	4.6911	3.5430	2.5993	1.7863	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	123.181	C1	C2	H8	116.107
C2	C1	Cl5	109.496	C2	C1	H6	113.786
C2	C1	H7	113.129	C2	C3	C4	124.335
C2	C3	H9	119.560	C3	C2	H8	120.712
C3	C4	H10	110.554	C3	C4	H11	110.465
C3	C4	H12	110.740	C4	C3	H9	116.105
Cl5	C1	H6	103.271	Cl5	C1	H7	104.724
H6	C1	H7	111.535	H10	C4	H11	108.519
H10	C4	H12	108.572	H11	C4	H12	107.908

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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