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 MP3/6-31G*

	hartrees
Energy at 0K	-615.698447
Energy at 298.15K	-615.705559
HF Energy	-615.008211
Nuclear repulsion energy	205.402644

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3037	7.00
2	A'	3191	2995	15.65
3	A'	3180	2984	15.61
4	A'	3138	2946	17.10
5	A'	3094	2904	22.65
6	A'	1813	1701	0.44
7	A'	1556	1460	10.14
8	A'	1542	1447	3.08
9	A'	1479	1388	4.09
10	A'	1397	1312	27.51
11	A'	1371	1287	3.67
12	A'	1352	1269	1.32
13	A'	1161	1090	0.15
14	A'	1090	1023	8.49
15	A'	951	893	7.11
16	A'	755	708	16.76
17	A'	602	565	3.06
18	A'	344	323	0.96
19	A'	181	170	0.75
20	A"	3187	2991	7.37
21	A"	3160	2966	19.53
22	A"	1540	1446	6.57
23	A"	1248	1172	2.30
24	A"	1105	1037	0.37
25	A"	1011	949	33.28
26	A"	991	930	3.12
27	A"	737	692	0.22
28	A"	240	225	4.82
29	A"	197	185	0.86
30	A"	102	96	1.57

Unscaled Zero Point Vibrational Energy (zpe) 22473.6 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 21093.7 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 MP3/6-31G*

A	B	C
0.35182	0.06011	0.05234

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	0.290	0.000
C2	0.000	1.014	0.000
C3	1.220	0.476	0.000
C4	2.489	1.279	0.000
Cl5	-1.191	-1.495	0.000
H6	-1.901	0.561	0.883
H7	-1.901	0.561	-0.883
H8	-0.111	2.099	0.000
H9	1.326	-0.606	0.000
H10	2.281	2.353	0.000
H11	3.098	1.048	0.881
H12	3.098	1.048	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5026	2.5437	3.9326	1.7903	1.0927	1.0927	2.1740	2.7911	4.1473	4.5652	4.5652
C2	1.5026		1.3331	2.5033	2.7774	2.1445	2.1445	1.0911	2.0935	2.6451	3.2209	3.2209
C3	2.5437	1.3331		1.5021	3.1142	3.2446	3.2446	2.0990	1.0875	2.1563	2.1519	2.1519
C4	3.9326	2.5033	1.5021		4.6089	4.5355	4.5355	2.7265	2.2153	1.0941	1.0958	1.0958
Cl5	1.7903	2.7774	3.1142	4.6089		2.3481	2.3481	3.7533	2.6694	5.1832	5.0634	5.0634
H6	1.0927	2.1445	3.2446	4.5355	2.3481		1.7658	2.5198	3.5437	4.6347	5.0226	5.3234
H7	1.0927	2.1445	3.2446	4.5355	2.3481	1.7658		2.5198	3.5437	4.6347	5.3234	5.0226
H8	2.1740	1.0911	2.0990	2.7265	3.7533	2.5198	2.5198		3.0634	2.4054	3.4898	3.4898
H9	2.7911	2.0935	1.0875	2.2153	2.6694	3.5437	3.5437	3.0634		3.1096	2.5791	2.5791
H10	4.1473	2.6451	2.1563	1.0941	5.1832	4.6347	4.6347	2.4054	3.1096		1.7743	1.7743
H11	4.5652	3.2209	2.1519	1.0958	5.0634	5.0226	5.3234	3.4898	2.5791	1.7743		1.7628
H12	4.5652	3.2209	2.1519	1.0958	5.0634	5.3234	5.0226	3.4898	2.5791	1.7743	1.7628

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	127.438	C1	C2	H8	112.934
C2	C1	Cl5	114.735	C2	C1	H6	110.442
C2	C1	H7	110.442	C2	C3	C4	123.892
C2	C3	H9	119.393	C3	C2	H8	119.629
C3	C4	H10	111.342	C3	C4	H11	110.884
C3	C4	H12	110.884	C4	C3	H9	116.715
Cl5	C1	H6	106.550	Cl5	C1	H7	106.550
H6	C1	H7	107.800	H10	C4	H11	108.240
H10	C4	H12	108.240	H11	C4	H12	107.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-615.700404
Energy at 298.15K	-615.707494
HF Energy	-615.010831
Nuclear repulsion energy	201.232443

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3025	16.67
2	A	3209	3012	2.27
3	A	3198	3001	25.51
4	A	3182	2986	4.92
5	A	3161	2967	17.75
6	A	3154	2960	16.13
7	A	3096	2906	20.23
8	A	1801	1690	6.05
9	A	1554	1458	10.97
10	A	1543	1449	3.32
11	A	1539	1445	7.47
12	A	1478	1387	2.94
13	A	1398	1312	12.98
14	A	1372	1288	2.54
15	A	1345	1262	30.42
16	A	1250	1173	1.59
17	A	1167	1096	0.55
18	A	1134	1064	2.31
19	A	1104	1036	0.68
20	A	1013	951	34.27
21	A	988	927	8.19
22	A	920	863	1.81
23	A	819	769	21.35
24	A	736	691	32.39
25	A	503	473	1.56
26	A	366	343	1.93
27	A	282	265	2.08
28	A	202	190	1.01
29	A	160	150	1.80
30	A	85	80	0.45

Unscaled Zero Point Vibrational Energy (zpe) 22489.3 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 21108.5 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 MP3/6-31G*

A	B	C
0.49435	0.04895	0.04722

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	0.818	0.123
C2	0.517	0.158	0.452
C3	1.600	0.249	-0.324
C4	2.926	-0.382	-0.015
Cl5	-2.097	-0.394	-0.109
H6	-1.118	1.475	0.928
H7	-0.710	1.395	-0.800
H8	0.548	-0.413	1.379
H9	1.538	0.816	-1.254
H10	2.889	-0.932	0.930
H11	3.221	-1.079	-0.807
H12	3.715	0.376	0.059

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4939	2.4895	3.8999	1.8041	1.0914	1.0907	2.2049	2.6981	4.1458	4.5260	4.5185
C2	1.4939		1.3357	2.5126	2.7305	2.1531	2.1454	1.0890	2.0947	2.6534	3.2287	3.2287
C3	2.4895	1.3357		1.5010	3.7591	3.2343	2.6217	2.1087	1.0908	2.1516	2.1501	2.1528
C4	3.8999	2.5126	1.5010		5.0246	4.5493	4.1223	2.7566	2.2133	1.0936	1.0957	1.0958
Cl5	1.8041	2.7305	3.7591	5.0246		2.3505	2.3669	3.0356	3.9989	5.1216	5.4073	5.8651
H6	1.0914	2.1531	3.2343	4.5493	2.3505		1.7770	2.5583	3.5005	4.6746	5.3254	5.0319
H7	1.0907	2.1454	2.6217	4.1223	2.3669	1.7770		3.0980	2.3652	4.6211	4.6440	4.6206
H8	2.2049	1.0890	2.1087	2.7566	3.0356	2.5583	3.0980		3.0700	2.4392	3.5165	3.5198
H9	2.6981	2.0947	1.0908	2.2133	3.9989	3.5005	2.3652	3.0700		3.1065	2.5731	2.5802
H10	4.1458	2.6534	2.1516	1.0936	5.1216	4.6746	4.6211	2.4392	3.1065		1.7745	1.7748
H11	4.5260	3.2287	2.1501	1.0957	5.4073	5.3254	4.6440	3.5165	2.5731	1.7745		1.7637
H12	4.5185	3.2287	2.1528	1.0958	5.8651	5.0319	4.6206	3.5198	2.5802	1.7748	1.7637

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	123.140	C1	C2	H8	116.352
C2	C1	Cl5	111.430	C2	C1	H6	111.840
C2	C1	H7	111.255	C2	C3	C4	124.580
C2	C3	H9	119.022	C3	C2	H8	120.508
C3	C4	H10	111.065	C3	C4	H11	110.821
C3	C4	H12	111.034	C4	C3	H9	116.397
Cl5	C1	H6	105.905	Cl5	C1	H7	107.107
H6	C1	H7	109.049	H10	C4	H11	108.290
H10	C4	H12	108.312	H11	C4	H12	107.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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