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/6-311G*

	hartrees
Energy at 0K	-615.866234
Energy at 298.15K	-615.873328
HF Energy	-615.061614
Nuclear repulsion energy	205.896271

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3045	6.66
2	A'	3171	3003	23.05
3	A'	3167	3000	6.28
4	A'	3111	2947	18.95
5	A'	3074	2911	23.71
6	A'	1751	1659	0.31
7	A'	1535	1454	14.94
8	A'	1511	1431	4.28
9	A'	1454	1377	6.31
10	A'	1381	1308	25.25
11	A'	1348	1277	3.50
12	A'	1330	1260	0.26
13	A'	1150	1089	0.02
14	A'	1080	1023	9.38
15	A'	940	890	9.09
16	A'	755	715	17.76
17	A'	600	568	2.36
18	A'	342	324	0.66
19	A'	181	172	0.62
20	A"	3167	3000	5.62
21	A"	3149	2982	17.14
22	A"	1519	1439	9.64
23	A"	1240	1175	4.54
24	A"	1084	1026	0.13
25	A"	983	931	45.25
26	A"	974	922	2.73
27	A"	714	676	0.21
28	A"	237	224	5.87
29	A"	195	184	1.00
30	A"	102	96	1.53

Unscaled Zero Point Vibrational Energy (zpe) 22228.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 21052.9 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/6-311G*

A	B	C
0.35195	0.06056	0.05268

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.297	0.000
C2	0.000	1.012	0.000
C3	1.220	0.465	0.000
C4	2.491	1.259	0.000
Cl5	-1.193	-1.482	0.000
H6	-1.897	0.571	0.883
H7	-1.897	0.571	-0.883
H8	-0.098	2.098	0.000
H9	1.315	-0.618	0.000
H10	2.292	2.333	0.000
H11	3.098	1.023	0.879
H12	3.098	1.023	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4977	2.5418	3.9267	1.7831	1.0918	1.0918	2.1747	2.7861	4.1431	4.5587	4.5587
C2	1.4977		1.3371	2.5030	2.7642	2.1380	2.1380	1.0913	2.0944	2.6457	3.2199	3.2199
C3	2.5418	1.3371		1.4985	3.1003	3.2411	3.2411	2.0992	1.0871	2.1539	2.1470	2.1470
C4	3.9267	2.5030	1.4985		4.5915	4.5279	4.5279	2.7215	2.2149	1.0920	1.0939	1.0939
Cl5	1.7831	2.7642	3.1003	4.5915		2.3431	2.3431	3.7441	2.6527	5.1670	5.0455	5.0455
H6	1.0918	2.1380	3.2411	4.5279	2.3431		1.7665	2.5194	3.5370	4.6291	5.0145	5.3152
H7	1.0918	2.1380	3.2411	4.5279	2.3431	1.7665		2.5194	3.5370	4.6291	5.3152	5.0145
H8	2.1747	1.0913	2.0992	2.7215	3.7441	2.5194	2.5194		3.0624	2.4017	3.4844	3.4844
H9	2.7861	2.0944	1.0871	2.2149	2.6527	3.5370	3.5370	3.0624		3.1085	2.5775	2.5775
H10	4.1431	2.6457	2.1539	1.0920	5.1670	4.6291	4.6291	2.4017	3.1085		1.7710	1.7710
H11	4.5587	3.2199	2.1470	1.0939	5.0455	5.0145	5.3152	3.4844	2.5775	1.7710		1.7581
H12	4.5587	3.2199	2.1470	1.0939	5.0455	5.3152	5.0145	3.4844	2.5775	1.7710	1.7581

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	127.352	C1	C2	H8	113.348
C2	C1	Cl5	114.537	C2	C1	H6	110.318
C2	C1	H7	110.318	C2	C3	C4	123.845
C2	C3	H9	119.169	C3	C2	H8	119.300
C3	C4	H10	111.530	C3	C4	H11	110.863
C3	C4	H12	110.863	C4	C3	H9	116.985
Cl5	C1	H6	106.696	Cl5	C1	H7	106.696
H6	C1	H7	107.993	H10	C4	H11	108.233
H10	C4	H12	108.233	H11	C4	H12	106.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-615.868661
Energy at 298.15K	-615.875740
HF Energy	-615.064388
Nuclear repulsion energy	201.768615

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3033	16.13
2	A	3189	3020	5.34
3	A	3182	3014	22.28
4	A	3168	3000	2.71
5	A	3150	2983	14.96
6	A	3127	2962	18.65
7	A	3075	2912	20.39
8	A	1739	1647	7.81
9	A	1532	1451	16.10
10	A	1518	1438	10.39
11	A	1514	1434	5.10
12	A	1452	1376	4.77
13	A	1383	1310	18.71
14	A	1352	1280	5.78
15	A	1331	1261	16.84
16	A	1244	1178	2.98
17	A	1157	1096	0.82
18	A	1129	1069	2.79
19	A	1083	1026	0.48
20	A	990	938	42.59
21	A	976	925	12.66
22	A	907	859	2.24
23	A	807	764	25.49
24	A	728	689	31.85
25	A	502	475	1.58
26	A	363	344	2.04
27	A	282	267	2.17
28	A	199	188	1.18
29	A	158	150	1.82
30	A	86	81	0.46

Unscaled Zero Point Vibrational Energy (zpe) 22262.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 21084.5 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 MP2=FULL/6-311G*

A	B	C
0.48388	0.04958	0.04776

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.786	0.832	0.097
C2	0.510	0.196	0.457
C3	1.588	0.230	-0.338
C4	2.911	-0.384	-0.003
Cl5	-2.078	-0.406	-0.098
H6	-1.137	1.508	0.877
H7	-0.714	1.372	-0.846
H8	0.552	-0.315	1.418
H9	1.510	0.736	-1.301
H10	2.886	-0.872	0.974
H11	3.194	-1.130	-0.751
H12	3.703	0.371	0.011

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4877	2.4876	3.8939	1.8001	1.0904	1.0898	2.2021	2.6899	4.1418	4.5181	4.5132
C2	1.4877		1.3400	2.5134	2.7146	2.1469	2.1400	1.0890	2.0934	2.6558	3.2290	3.2286
C3	2.4876	1.3400		1.4972	3.7288	3.2459	2.6195	2.1103	1.0906	2.1490	2.1451	2.1478
C4	3.8939	2.5134	1.4972		4.9907	4.5549	4.1159	2.7554	2.2145	1.0916	1.0939	1.0939
Cl5	1.8001	2.7146	3.7288	4.9907		2.3454	2.3637	3.0369	3.9531	5.0997	5.3619	5.8339
H6	1.0904	2.1469	3.2459	4.5549	2.3454		1.7799	2.5429	3.5139	4.6751	5.3266	5.0464
H7	1.0898	2.1400	2.6195	4.1159	2.3637	1.7799		3.0944	2.3573	4.6159	4.6417	4.6089
H8	2.2021	1.0890	2.1103	2.7554	3.0369	2.5429	3.0944		3.0682	2.4405	3.5149	3.5182
H9	2.6899	2.0934	1.0906	2.2145	3.9531	3.5139	2.3573	3.0682		3.1065	2.5731	2.5810
H10	4.1418	2.6558	2.1490	1.0916	5.0997	4.6751	4.6159	2.4405	3.1065		1.7713	1.7715
H11	4.5181	3.2290	2.1451	1.0939	5.3619	5.3266	4.6417	3.5149	2.5731	1.7713		1.7589
H12	4.5132	3.2286	2.1478	1.0939	5.8339	5.0464	4.6089	3.5182	2.5810	1.7715	1.7589

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	123.131	C1	C2	H8	116.587
C2	C1	Cl5	110.953	C2	C1	H6	111.844
C2	C1	H7	111.323	C2	C3	C4	124.626
C2	C3	H9	118.556	C3	C2	H8	120.282
C3	C4	H10	111.259	C3	C4	H11	110.801
C3	C4	H12	111.025	C4	C3	H9	116.818
Cl5	C1	H6	105.838	Cl5	C1	H7	107.181
H6	C1	H7	109.454	H10	C4	H11	108.284
H10	C4	H12	108.303	H11	C4	H12	107.015

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/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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