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 CCD/6-31G*

	hartrees
Energy at 0K	-615.703490
Energy at 298.15K	-615.710586
HF Energy	-615.007949
Nuclear repulsion energy	205.200695

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3042	7.43
2	A'	3168	2998	17.64
3	A'	3156	2987	15.04
4	A'	3111	2945	19.01
5	A'	3069	2905	23.86
6	A'	1804	1707	0.40
7	A'	1549	1466	9.58
8	A'	1535	1453	3.00
9	A'	1473	1395	3.90
10	A'	1394	1320	27.28
11	A'	1366	1293	3.12
12	A'	1348	1275	1.17
13	A'	1157	1095	0.16
14	A'	1088	1029	7.87
15	A'	948	898	6.74
16	A'	754	714	16.08
17	A'	601	569	2.86
18	A'	343	324	0.88
19	A'	181	171	0.74
20	A"	3160	2991	8.22
21	A"	3135	2968	20.66
22	A"	1533	1451	6.25
23	A"	1246	1179	2.22
24	A"	1102	1043	0.36
25	A"	1007	953	30.30
26	A"	987	934	4.99
27	A"	736	697	0.17
28	A"	238	226	4.68
29	A"	194	184	0.73
30	A"	101	95	1.53

Unscaled Zero Point Vibrational Energy (zpe) 22347.6 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 21152.0 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 CCD/6-31G*

A	B	C
0.35212	0.05992	0.05221

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	0.288	0.000
C2	0.000	1.013	0.000
C3	1.223	0.478	0.000
C4	2.492	1.283	0.000
Cl5	-1.193	-1.497	0.000
H6	-1.903	0.561	0.884
H7	-1.903	0.561	-0.884
H8	-0.113	2.100	0.000
H9	1.332	-0.606	0.000
H10	2.282	2.359	0.000
H11	3.102	1.053	0.883
H12	3.102	1.053	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5034	2.5471	3.9368	1.7897	1.0949	1.0949	2.1755	2.7965	4.1529	4.5710	4.5710
C2	1.5034		1.3346	2.5063	2.7788	2.1462	2.1462	1.0931	2.0964	2.6500	3.2254	3.2254
C3	2.5471	1.3346		1.5031	3.1201	3.2492	3.2492	2.1011	1.0892	2.1593	2.1545	2.1545
C4	3.9368	2.5063	1.5031		4.6159	4.5403	4.5403	2.7294	2.2166	1.0960	1.0977	1.0977
Cl5	1.7897	2.7788	3.1201	4.6159		2.3498	2.3498	3.7556	2.6779	5.1912	5.0723	5.0723
H6	1.0949	2.1462	3.2492	4.5403	2.3498		1.7683	2.5206	3.5510	4.6401	5.0288	5.3302
H7	1.0949	2.1462	3.2492	4.5403	2.3498	1.7683		2.5206	3.5510	4.6401	5.3302	5.0288
H8	2.1755	1.0931	2.1011	2.7294	3.7556	2.5206	2.5206		3.0675	2.4092	3.4942	3.4942
H9	2.7965	2.0964	1.0892	2.2166	2.6779	3.5510	3.5510	3.0675		3.1136	2.5813	2.5813
H10	4.1529	2.6500	2.1593	1.0960	5.1912	4.6401	4.6401	2.4092	3.1136		1.7768	1.7768
H11	4.5710	3.2254	2.1545	1.0977	5.0723	5.0288	5.3302	3.4942	2.5813	1.7768		1.7658
H12	4.5710	3.2254	2.1545	1.0977	5.0723	5.3302	5.0288	3.4942	2.5813	1.7768	1.7658

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	127.567	C1	C2	H8	112.883
C2	C1	Cl5	114.817	C2	C1	H6	110.394
C2	C1	H7	110.394	C2	C3	C4	123.961
C2	C3	H9	119.408	C3	C2	H8	119.551
C3	C4	H10	111.403	C3	C4	H11	110.909
C3	C4	H12	110.909	C4	C3	H9	116.631
Cl5	C1	H6	106.603	Cl5	C1	H7	106.603
H6	C1	H7	107.703	H10	C4	H11	108.185
H10	C4	H12	108.185	H11	C4	H12	107.088

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-615.705419
Energy at 298.15K	-615.712495
HF Energy	-615.010555
Nuclear repulsion energy	201.072584

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3026	18.10
2	A	3183	3013	2.69
3	A	3174	3004	25.53
4	A	3158	2989	5.49
5	A	3137	2969	19.01
6	A	3126	2959	17.43
7	A	3071	2907	21.63
8	A	1793	1697	4.81
9	A	1547	1464	10.20
10	A	1536	1454	3.24
11	A	1533	1451	7.09
12	A	1473	1394	2.76
13	A	1394	1319	13.23
14	A	1367	1293	2.66
15	A	1341	1270	28.46
16	A	1246	1179	1.43
17	A	1163	1101	0.53
18	A	1129	1069	2.28
19	A	1101	1042	0.64
20	A	1008	954	33.48
21	A	985	932	7.50
22	A	917	868	1.57
23	A	820	776	21.41
24	A	738	698	28.99
25	A	501	475	1.52
26	A	365	346	1.65
27	A	281	266	2.02
28	A	200	189	0.97
29	A	159	151	1.67
30	A	84	79	0.45

Unscaled Zero Point Vibrational Energy (zpe) 22362.4 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 21166.0 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 CCD/6-31G*

A	B	C
0.49520	0.04884	0.04711

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	0.816	0.127
C2	0.517	0.153	0.451
C3	1.603	0.253	-0.322
C4	2.930	-0.381	-0.016
Cl5	-2.100	-0.393	-0.111
H6	-1.118	1.470	0.938
H7	-0.713	1.401	-0.793
H8	0.546	-0.428	1.373
H9	1.544	0.830	-1.248
H10	2.892	-0.943	0.923
H11	3.227	-1.071	-0.817
H12	3.719	0.377	0.068

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4952	2.4935	3.9048	1.8026	1.0936	1.0928	2.2066	2.7034	4.1522	4.5325	4.5249
C2	1.4952		1.3370	2.5156	2.7309	2.1551	2.1483	1.0909	2.0971	2.6585	3.2331	3.2331
C3	2.4935	1.3370		1.5021	3.7645	3.2365	2.6274	2.1109	1.0927	2.1547	2.1529	2.1554
C4	3.9048	2.5156	1.5021		5.0305	4.5526	4.1290	2.7600	2.2152	1.0956	1.0976	1.0977
Cl5	1.8026	2.7309	3.7645	5.0305		2.3522	2.3679	3.0335	4.0076	5.1272	5.4162	5.8723
H6	1.0936	2.1551	3.2365	4.5526	2.3522		1.7790	2.5617	3.5029	4.6804	5.3310	5.0351
H7	1.0928	2.1483	2.6274	4.1290	2.3679	1.7790		3.1021	2.3712	4.6298	4.6513	4.6295
H8	2.2066	1.0909	2.1109	2.7600	3.0335	2.5617	3.1021		3.0740	2.4437	3.5215	3.5244
H9	2.7034	2.0971	1.0927	2.2152	4.0076	3.5029	2.3712	3.0740		3.1109	2.5759	2.5829
H10	4.1522	2.6585	2.1547	1.0956	5.1272	4.6804	4.6298	2.4437	3.1109		1.7769	1.7773
H11	4.5325	3.2331	2.1529	1.0976	5.4162	5.3310	4.6513	3.5215	2.5759	1.7769		1.7667
H12	4.5249	3.2331	2.1554	1.0977	5.8723	5.0351	4.6295	3.5244	2.5829	1.7773	1.7667

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	123.288	C1	C2	H8	116.262
C2	C1	Cl5	111.470	C2	C1	H6	111.770
C2	C1	H7	111.266	C2	C3	C4	124.663
C2	C3	H9	118.992	C3	C2	H8	120.449
C3	C4	H10	111.128	C3	C4	H11	110.853
C3	C4	H12	111.055	C4	C3	H9	116.345
Cl5	C1	H6	106.009	Cl5	C1	H7	107.170
H6	C1	H7	108.907	H10	C4	H11	108.233
H10	C4	H12	108.254	H11	C4	H12	107.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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