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/6-31G**

	hartrees
Energy at 0K	-615.766632
Energy at 298.15K	-615.773726
HF Energy	-615.019873
Nuclear repulsion energy	205.311514

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3059	8.25
2	A'	3204	3016	19.21
3	A'	3188	3001	18.18
4	A'	3139	2955	22.71
5	A'	3098	2916	28.54
6	A'	1794	1689	0.60
7	A'	1554	1463	7.32
8	A'	1537	1447	2.04
9	A'	1473	1387	2.97
10	A'	1389	1307	35.03
11	A'	1363	1284	4.16
12	A'	1344	1265	0.96
13	A'	1155	1087	0.07
14	A'	1081	1018	7.52
15	A'	944	888	6.41
16	A'	744	701	16.62
17	A'	596	561	3.18
18	A'	340	320	1.00
19	A'	179	168	0.68
20	A"	3190	3004	10.61
21	A"	3166	2980	24.88
22	A"	1538	1448	4.29
23	A"	1243	1170	2.26
24	A"	1098	1034	0.89
25	A"	1011	952	29.22
26	A"	983	925	0.76
27	A"	732	689	0.21
28	A"	237	223	4.07
29	A"	194	182	0.70
30	A"	101	95	1.47

Unscaled Zero Point Vibrational Energy (zpe) 22430.4 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 21116.0 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/6-31G**

A	B	C
0.35188	0.05997	0.05223

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.291	0.000
C2	0.000	1.014	0.000
C3	1.223	0.476	0.000
C4	2.492	1.280	0.000
Cl5	-1.193	-1.497	0.000
H6	-1.900	0.562	0.881
H7	-1.900	0.562	-0.881
H8	-0.109	2.096	0.000
H9	1.328	-0.603	0.000
H10	2.284	2.351	0.000
H11	3.099	1.050	0.879
H12	3.099	1.050	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5032	2.5476	3.9364	1.7919	1.0897	1.0897	2.1723	2.7924	4.1495	4.5665	4.5665
C2	1.5032		1.3363	2.5065	2.7802	2.1422	2.1422	1.0874	2.0923	2.6466	3.2211	3.2211
C3	2.5476	1.3363		1.5026	3.1195	3.2456	3.2456	2.0978	1.0838	2.1542	2.1493	2.1493
C4	3.9364	2.5065	1.5026		4.6148	4.5367	4.5367	2.7268	2.2140	1.0904	1.0922	1.0922
Cl5	1.7919	2.7802	3.1195	4.6148		2.3475	2.3475	3.7529	2.6750	5.1863	5.0675	5.0675
H6	1.0897	2.1422	3.2456	4.5367	2.3475		1.7613	2.5170	3.5422	4.6349	5.0220	5.3213
H7	1.0897	2.1422	3.2456	4.5367	2.3475	1.7613		2.5170	3.5422	4.6349	5.3213	5.0220
H8	2.1723	1.0874	2.0978	2.7268	3.7529	2.5170	2.5170		3.0578	2.4074	3.4870	3.4870
H9	2.7924	2.0923	1.0838	2.2140	2.6750	3.5422	3.5422	3.0578		3.1044	2.5767	2.5767
H10	4.1495	2.6466	2.1542	1.0904	5.1863	4.6349	4.6349	2.4074	3.1044		1.7684	1.7684
H11	4.5665	3.2211	2.1493	1.0922	5.0675	5.0220	5.3213	3.4870	2.5767	1.7684		1.7576
H12	4.5665	3.2211	2.1493	1.0922	5.0675	5.3213	5.0220	3.4870	2.5767	1.7684	1.7576

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	127.479	C1	C2	H8	112.990
C2	C1	Cl5	114.788	C2	C1	H6	110.399
C2	C1	H7	110.399	C2	C3	C4	123.886
C2	C3	H9	119.298	C3	C2	H8	119.531
C3	C4	H10	111.366	C3	C4	H11	110.858
C3	C4	H12	110.858	C4	C3	H9	116.816
Cl5	C1	H6	106.548	Cl5	C1	H7	106.548
H6	C1	H7	107.839	H10	C4	H11	108.229
H10	C4	H12	108.229	H11	C4	H12	107.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-615.768592
Energy at 298.15K	-615.775667
HF Energy	-615.022423
Nuclear repulsion energy	201.145691

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3044	20.27
2	A	3217	3028	4.89
3	A	3210	3021	25.88
4	A	3191	3004	8.21
5	A	3167	2982	23.07
6	A	3154	2970	20.46
7	A	3099	2917	26.31
8	A	1784	1680	5.87
9	A	1552	1461	7.81
10	A	1538	1448	2.33
11	A	1538	1448	4.69
12	A	1472	1386	2.43
13	A	1392	1310	13.56
14	A	1365	1285	2.86
15	A	1338	1260	37.79
16	A	1245	1172	1.22
17	A	1161	1093	0.47
18	A	1126	1060	2.12
19	A	1098	1033	1.32
20	A	1015	955	28.63
21	A	981	923	5.90
22	A	912	859	1.84
23	A	812	764	20.17
24	A	728	685	33.56
25	A	498	469	1.43
26	A	362	341	1.95
27	A	279	262	1.77
28	A	199	188	0.85
29	A	159	149	1.65
30	A	84	79	0.41

Unscaled Zero Point Vibrational Energy (zpe) 22453.2 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 21137.4 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 QCISD/6-31G**

A	B	C
0.49575	0.04882	0.04709

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	0.818	0.125
C2	0.517	0.156	0.451
C3	1.604	0.250	-0.325
C4	2.930	-0.382	-0.015
Cl5	-2.101	-0.393	-0.109
H6	-1.116	1.471	0.928
H7	-0.711	1.394	-0.795
H8	0.549	-0.416	1.373
H9	1.542	0.819	-1.249
H10	2.892	-0.934	0.924
H11	3.225	-1.074	-0.807
H12	3.715	0.373	0.063

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4946	2.4936	3.9041	1.8054	1.0883	1.0876	2.2032	2.6996	4.1483	4.5279	4.5197
C2	1.4946		1.3386	2.5158	2.7334	2.1506	2.1440	1.0853	2.0930	2.6552	3.2289	3.2286
C3	2.4936	1.3386		1.5017	3.7666	3.2342	2.6251	2.1070	1.0871	2.1498	2.1477	2.1500
C4	3.9041	2.5158	1.5017		5.0322	4.5495	4.1264	2.7563	2.2123	1.0900	1.0921	1.0922
Cl5	1.8054	2.7334	3.7666	5.0322		2.3496	2.3654	3.0370	4.0047	5.1274	5.4142	5.8690
H6	1.0883	2.1506	3.2342	4.5495	2.3496		1.7719	2.5556	3.4973	4.6743	5.3227	5.0294
H7	1.0876	2.1440	2.6251	4.1264	2.3654	1.7719		3.0930	2.3694	4.6218	4.6460	4.6232
H8	2.2032	1.0853	2.1070	2.7563	3.0370	2.5556	3.0930		3.0637	2.4409	3.5136	3.5159
H9	2.6996	2.0930	1.0871	2.2123	4.0047	3.4973	2.3694	3.0637		3.1016	2.5712	2.5776
H10	4.1483	2.6552	2.1498	1.0900	5.1274	4.6743	4.6218	2.4409	3.1016		1.7686	1.7688
H11	4.5279	3.2289	2.1477	1.0921	5.4142	5.3227	4.6460	3.5136	2.5712	1.7686		1.7585
H12	4.5197	3.2286	2.1500	1.0922	5.8690	5.0294	4.6232	3.5159	2.5776	1.7688	1.7585

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	123.220	C1	C2	H8	116.395
C2	C1	Cl5	111.504	C2	C1	H6	111.776
C2	C1	H7	111.285	C2	C3	C4	124.583
C2	C3	H9	118.905	C3	C2	H8	120.383
C3	C4	H10	111.096	C3	C4	H11	110.801
C3	C4	H12	110.983	C4	C3	H9	116.512
Cl5	C1	H6	105.905	Cl5	C1	H7	107.069
H6	C1	H7	109.046	H10	C4	H11	108.290
H10	C4	H12	108.301	H11	C4	H12	107.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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