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/TZVP

	hartrees
Energy at 0K	-615.902124
Energy at 298.15K	-615.909208
HF Energy	-615.084715
Nuclear repulsion energy	206.029593

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3071	5.48
2	A'	3176	3026	18.35
3	A'	3173	3023	10.43
4	A'	3121	2973	18.39
5	A'	3076	2930	25.24
6	A'	1746	1663	0.39
7	A'	1522	1450	12.06
8	A'	1499	1429	3.28
9	A'	1441	1372	3.91
10	A'	1367	1302	32.76
11	A'	1342	1279	4.09
12	A'	1319	1257	0.49
13	A'	1143	1089	0.07
14	A'	1071	1020	8.25
15	A'	933	889	8.28
16	A'	747	711	15.94
17	A'	598	570	2.75
18	A'	343	327	0.84
19	A'	179	171	0.68
20	A"	3178	3028	4.47
21	A"	3152	3003	15.59
22	A"	1491	1420	7.06
23	A"	1209	1152	3.75
24	A"	1072	1022	0.57
25	A"	974	927	36.83
26	A"	964	918	5.11
27	A"	689	657	0.05
28	A"	237	226	4.96
29	A"	198	189	1.38
30	A"	102	97	1.31

Unscaled Zero Point Vibrational Energy (zpe) 22141.1 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 21093.9 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/TZVP

A	B	C
0.35153	0.06066	0.05275

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.312	0.300	0.000
C2	0.000	1.014	0.000
C3	1.216	0.470	0.000
C4	2.483	1.264	0.000
Cl5	-1.188	-1.489	0.000
H6	-1.889	0.570	0.882
H7	-1.889	0.570	-0.882
H8	-0.100	2.097	0.000
H9	1.309	-0.609	0.000
H10	2.281	2.334	0.000
H11	3.087	1.030	0.878
H12	3.087	1.030	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4939	2.5333	3.9152	1.7927	1.0882	1.0882	2.1674	2.7740	4.1290	4.5445	4.5445
C2	1.4939		1.3317	2.4952	2.7705	2.1317	2.1317	1.0874	2.0853	2.6354	3.2091	3.2091
C3	2.5333	1.3317		1.4952	3.1008	3.2290	3.2290	2.0923	1.0834	2.1472	2.1413	2.1413
C4	3.9152	2.4952	1.4952		4.5883	4.5135	4.5135	2.7140	2.2105	1.0894	1.0909	1.0909
Cl5	1.7927	2.7705	3.1008	4.5883		2.3466	2.3466	3.7469	2.6475	5.1624	5.0388	5.0388
H6	1.0882	2.1317	3.2290	4.5135	2.3466		1.7645	2.5119	3.5206	4.6130	4.9969	5.2978
H7	1.0882	2.1317	3.2290	4.5135	2.3466	1.7645		2.5119	3.5206	4.6130	5.2978	4.9969
H8	2.1674	1.0874	2.0923	2.7140	3.7469	2.5119	2.5119		3.0510	2.3930	3.4735	3.4735
H9	2.7740	2.0853	1.0834	2.2105	2.6475	3.5206	3.5206	3.0510		3.1000	2.5727	2.5727
H10	4.1290	2.6354	2.1472	1.0894	5.1624	4.6130	4.6130	2.3930	3.1000		1.7667	1.7667
H11	4.5445	3.2091	2.1413	1.0909	5.0388	4.9969	5.2978	3.4735	2.5727	1.7667		1.7557
H12	4.5445	3.2091	2.1413	1.0909	5.0388	5.2978	4.9969	3.4735	2.5727	1.7667	1.7557

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	127.324	C1	C2	H8	113.274
C2	C1	Cl5	114.610	C2	C1	H6	110.303
C2	C1	H7	110.303	C2	C3	C4	123.827
C2	C3	H9	119.049	C3	C2	H8	119.402
C3	C4	H10	111.388	C3	C4	H11	110.818
C3	C4	H12	110.818	C4	C3	H9	117.124
Cl5	C1	H6	106.507	Cl5	C1	H7	106.507
H6	C1	H7	108.338	H10	C4	H11	108.253
H10	C4	H12	108.253	H11	C4	H12	107.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-615.904663
Energy at 298.15K	-615.911756
HF Energy	-615.087433
Nuclear repulsion energy	201.894417

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3061	14.63
2	A	3198	3047	4.21
3	A	3188	3037	21.92
4	A	3173	3023	3.38
5	A	3153	3004	13.66
6	A	3136	2987	16.55
7	A	3077	2932	21.82
8	A	1734	1652	7.01
9	A	1520	1448	12.74
10	A	1496	1425	3.24
11	A	1491	1421	8.34
12	A	1439	1371	2.60
13	A	1372	1307	17.02
14	A	1346	1283	2.83
15	A	1324	1262	25.72
16	A	1234	1176	2.27
17	A	1150	1096	0.60
18	A	1121	1068	2.28
19	A	1074	1023	1.45
20	A	983	937	38.64
21	A	970	924	11.35
22	A	899	856	2.64
23	A	792	755	27.50
24	A	715	681	26.00
25	A	502	478	1.51
26	A	362	345	2.23
27	A	282	268	1.85
28	A	206	196	1.14
29	A	160	153	1.82
30	A	89	85	0.48

Unscaled Zero Point Vibrational Energy (zpe) 22199.6 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 21149.6 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/TZVP

A	B	C
0.48547	0.04960	0.04778

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	0.833	0.098
C2	0.514	0.194	0.454
C3	1.588	0.230	-0.338
C4	2.907	-0.387	-0.003
Cl5	-2.082	-0.405	-0.097
H6	-1.122	1.507	0.876
H7	-0.704	1.371	-0.843
H8	0.557	-0.312	1.412
H9	1.511	0.734	-1.297
H10	2.876	-0.875	0.970
H11	3.187	-1.130	-0.751
H12	3.696	0.367	0.015

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4831	2.4786	3.8813	1.8096	1.0867	1.0865	2.1953	2.6805	4.1252	4.5036	4.4973
C2	1.4831		1.3347	2.5046	2.7203	2.1402	2.1333	1.0850	2.0858	2.6436	3.2172	3.2170
C3	2.4786	1.3347		1.4937	3.7324	3.2329	2.6099	2.1020	1.0867	2.1419	2.1393	2.1417
C4	3.8813	2.5046	1.4937		4.9901	4.5382	4.1029	2.7440	2.2090	1.0890	1.0909	1.0909
Cl5	1.8096	2.7203	3.7324	4.9901		2.3502	2.3685	3.0420	3.9557	5.0935	5.3592	5.8305
H6	1.0867	2.1402	3.2329	4.5382	2.3502		1.7753	2.5337	3.5005	4.6550	5.3080	5.0258
H7	1.0865	2.1333	2.6099	4.1029	2.3685	1.7753		3.0844	2.3485	4.5986	4.6265	4.5940
H8	2.1953	1.0850	2.1020	2.7440	3.0420	2.5337	3.0844		3.0569	2.4266	3.5019	3.5019
H9	2.6805	2.0858	1.0867	2.2090	3.9557	3.5005	2.3485	3.0569		3.0969	2.5662	2.5752
H10	4.1252	2.6436	2.1419	1.0890	5.0935	4.6550	4.5986	2.4266	3.0969		1.7671	1.7674
H11	4.5036	3.2172	2.1393	1.0909	5.3592	5.3080	4.6265	3.5019	2.5662	1.7671		1.7565
H12	4.4973	3.2170	2.1417	1.0909	5.8305	5.0258	4.5940	3.5019	2.5752	1.7674	1.7565

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	123.108	C1	C2	H8	116.628
C2	C1	Cl5	111.023	C2	C1	H6	111.859
C2	C1	H7	111.308	C2	C3	C4	124.533
C2	C3	H9	118.593	C3	C2	H8	120.262
C3	C4	H10	111.095	C3	C4	H11	110.764
C3	C4	H12	110.953	C4	C3	H9	116.873
Cl5	C1	H6	105.760	Cl5	C1	H7	107.080
H6	C1	H7	109.557	H10	C4	H11	108.318
H10	C4	H12	108.343	H11	C4	H12	107.232

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/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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