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/6-311G**

	hartrees
Energy at 0K	-615.852260
Energy at 298.15K	-615.859344
HF Energy	-615.072464
Nuclear repulsion energy	205.113744

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3048	7.50
2	A'	3148	3004	19.03
3	A'	3130	2986	18.35
4	A'	3094	2952	22.09
5	A'	3046	2906	28.52
6	A'	1764	1683	0.59
7	A'	1517	1448	9.73
8	A'	1500	1431	2.72
9	A'	1442	1376	3.68
10	A'	1371	1308	34.66
11	A'	1337	1276	3.24
12	A'	1321	1260	0.02
13	A'	1139	1087	0.09
14	A'	1068	1019	8.07
15	A'	930	887	6.84
16	A'	742	708	17.58
17	A'	594	567	2.96
18	A'	338	322	0.90
19	A'	177	169	0.51
20	A"	3141	2997	9.22
21	A"	3108	2965	23.28
22	A"	1501	1432	5.94
23	A"	1228	1172	4.53
24	A"	1079	1029	1.17
25	A"	991	946	37.21
26	A"	969	925	1.02
27	A"	721	688	0.21
28	A"	235	224	4.50
29	A"	196	187	0.87
30	A"	102	97	1.44

Unscaled Zero Point Vibrational Energy (zpe) 22060.8 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 21048.2 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/6-311G**

A	B	C
0.35070	0.05995	0.05220

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.322	0.292	0.000
C2	0.000	1.014	0.000
C3	1.223	0.473	0.000
C4	2.497	1.278	0.000
Cl5	-1.194	-1.494	0.000
H6	-1.901	0.565	0.886
H7	-1.901	0.565	-0.886
H8	-0.107	2.101	0.000
H9	1.328	-0.610	0.000
H10	2.289	2.353	0.000
H11	3.103	1.043	0.884
H12	3.103	1.043	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5062	2.5510	3.9436	1.7902	1.0935	1.0935	2.1795	2.7987	4.1577	4.5746	4.5746
C2	1.5062		1.3373	2.5105	2.7779	2.1448	2.1448	1.0922	2.0980	2.6518	3.2269	3.2269
C3	2.5510	1.3373		1.5068	3.1162	3.2484	3.2484	2.1022	1.0883	2.1616	2.1546	2.1546
C4	3.9436	2.5105	1.5068		4.6157	4.5422	4.5422	2.7305	2.2207	1.0954	1.0972	1.0972
Cl5	1.7902	2.7779	3.1162	4.6157		2.3506	2.3506	3.7560	2.6722	5.1897	5.0683	5.0683
H6	1.0935	2.1448	3.2484	4.5422	2.3506		1.7724	2.5226	3.5484	4.6407	5.0271	5.3295
H7	1.0935	2.1448	3.2484	4.5422	2.3506	1.7724		2.5226	3.5484	4.6407	5.3295	5.0271
H8	2.1795	1.0922	2.1022	2.7305	3.7560	2.5226	2.5226		3.0675	2.4088	3.4936	3.4936
H9	2.7987	2.0980	1.0883	2.2207	2.6722	3.5484	3.5484	3.0675		3.1156	2.5823	2.5823
H10	4.1577	2.6518	2.1616	1.0954	5.1897	4.6407	4.6407	2.4088	3.1156		1.7778	1.7778
H11	4.5746	3.2269	2.1546	1.0972	5.0683	5.0271	5.3295	3.4936	2.5823	1.7778		1.7670
H12	4.5746	3.2269	2.1546	1.0972	5.0683	5.3295	5.0271	3.4936	2.5823	1.7778	1.7670

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	127.461	C1	C2	H8	113.055
C2	C1	Cl5	114.580	C2	C1	H6	110.169
C2	C1	H7	110.169	C2	C3	C4	123.834
C2	C3	H9	119.401	C3	C2	H8	119.483
C3	C4	H10	111.355	C3	C4	H11	110.689
C3	C4	H12	110.689	C4	C3	H9	116.764
Cl5	C1	H6	106.695	Cl5	C1	H7	106.695
H6	C1	H7	108.278	H10	C4	H11	108.353
H10	C4	H12	108.353	H11	C4	H12	107.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-615.854622
Energy at 298.15K	-615.861693
HF Energy	-615.075232
Nuclear repulsion energy	201.016032

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3034	20.38
2	A	3166	3020	2.43
3	A	3155	3010	24.37
4	A	3133	2989	9.31
5	A	3110	2967	18.58
6	A	3109	2966	23.57
7	A	3048	2908	26.14
8	A	1755	1674	6.84
9	A	1516	1446	10.49
10	A	1501	1432	6.51
11	A	1498	1429	2.29
12	A	1440	1374	2.65
13	A	1375	1312	24.49
14	A	1341	1279	4.33
15	A	1321	1261	21.53
16	A	1233	1176	1.65
17	A	1148	1096	0.85
18	A	1113	1062	1.78
19	A	1078	1029	1.60
20	A	998	952	35.97
21	A	969	924	6.71
22	A	902	860	1.81
23	A	806	769	21.82
24	A	725	692	33.54
25	A	495	473	1.35
26	A	361	344	1.77
27	A	277	264	1.90
28	A	200	191	0.86
29	A	158	151	1.64
30	A	85	81	0.41

Unscaled Zero Point Vibrational Energy (zpe) 22096.5 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 21082.2 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/6-311G**

A	B	C
0.48770	0.04899	0.04722

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.788	0.827	0.117
C2	0.514	0.169	0.454
C3	1.599	0.247	-0.328
C4	2.929	-0.385	-0.011
Cl5	-2.093	-0.400	-0.107
H6	-1.127	1.484	0.920
H7	-0.716	1.394	-0.813
H8	0.545	-0.389	1.389
H9	1.533	0.803	-1.265
H10	2.892	-0.924	0.942
H11	3.218	-1.093	-0.798
H12	3.717	0.375	0.051

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4975	2.4968	3.9117	1.8048	1.0921	1.0914	2.2084	2.7018	4.1577	4.5356	4.5285
C2	1.4975		1.3396	2.5206	2.7269	2.1542	2.1488	1.0900	2.0964	2.6617	3.2357	3.2348
C3	2.4968	1.3396		1.5058	3.7552	3.2438	2.6289	2.1127	1.0918	2.1570	2.1532	2.1553
C4	3.9117	2.5206	1.5058		5.0228	4.5621	4.1342	2.7641	2.2209	1.0950	1.0971	1.0972
Cl5	1.8048	2.7269	3.7552	5.0228		2.3528	2.3691	3.0329	3.9925	5.1206	5.4005	5.8639
H6	1.0921	2.1542	3.2438	4.5621	2.3528		1.7840	2.5548	3.5099	4.6849	5.3361	5.0453
H7	1.0914	2.1488	2.6289	4.1342	2.3691	1.7840		3.1017	2.3691	4.6330	4.6539	4.6301
H8	2.2084	1.0900	2.1127	2.7641	3.0329	2.5548	3.1017		3.0729	2.4474	3.5242	3.5264
H9	2.7018	2.0964	1.0918	2.2209	3.9925	3.5099	2.3691	3.0729		3.1140	2.5789	2.5856
H10	4.1577	2.6617	2.1570	1.0950	5.1206	4.6849	4.6330	2.4474	3.1140		1.7782	1.7782
H11	4.5356	3.2357	2.1532	1.0971	5.4005	5.3361	4.6539	3.5242	2.5789	1.7782		1.7678
H12	4.5285	3.2348	2.1553	1.0972	5.8639	5.0453	4.6301	3.5264	2.5856	1.7782	1.7678

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	123.212	C1	C2	H8	116.308
C2	C1	Cl5	110.991	C2	C1	H6	111.624
C2	C1	H7	111.240	C2	C3	C4	124.611
C2	C3	H9	118.781	C3	C2	H8	120.481
C3	C4	H10	111.078	C3	C4	H11	110.651
C3	C4	H12	110.811	C4	C3	H9	116.608
Cl5	C1	H6	105.985	Cl5	C1	H7	107.193
H6	C1	H7	109.582	H10	C4	H11	108.418
H10	C4	H12	108.418	H11	C4	H12	107.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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