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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

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 MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-615.843447
Energy at 298.15K
HF Energy	-615.032648
Nuclear repulsion energy	206.196032

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 MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)

A	B	C
0.35114	0.06089	0.05291

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.301	0.000
C2	0.000	1.013	0.000
C3	1.215	0.463	0.000
C4	2.488	1.251	0.000
Cl5	-1.189	-1.478	0.000
H6	-1.901	0.569	0.882
H7	-1.901	0.569	-0.882
H8	-0.097	2.097	0.000
H9	1.303	-0.619	0.000
H10	2.295	2.324	0.000
H11	3.094	1.012	0.877
H12	3.094	1.012	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4965	2.5366	3.9215	1.7837	1.0914	1.0914	2.1704	2.7760	4.1396	4.5529	4.5529
C2	1.4965		1.3337	2.4997	2.7599	2.1421	2.1421	1.0884	2.0877	2.6434	3.2163	3.2163
C3	2.5366	1.3337		1.4975	3.0895	3.2402	3.2402	2.0958	1.0849	2.1521	2.1454	2.1454
C4	3.9215	2.4997	1.4975		4.5791	4.5288	4.5288	2.7206	2.2136	1.0907	1.0927	1.0927
Cl5	1.7837	2.7599	3.0895	4.5791		2.3398	2.3398	3.7377	2.6357	5.1570	5.0311	5.0311
H6	1.0914	2.1421	3.2402	4.5288	2.3398		1.7635	2.5230	3.5288	4.6332	5.0150	5.3145
H7	1.0914	2.1421	3.2402	4.5288	2.3398	1.7635		2.5230	3.5288	4.6332	5.3145	5.0150
H8	2.1704	1.0884	2.0958	2.7206	3.7377	2.5230	2.5230		3.0551	2.4032	3.4834	3.4834
H9	2.7760	2.0877	1.0849	2.2136	2.6357	3.5288	3.5288	3.0551		3.1056	2.5761	2.5761
H10	4.1396	2.6434	2.1521	1.0907	5.1570	4.6332	4.6332	2.4032	3.1056		1.7697	1.7697
H11	4.5529	3.2163	2.1454	1.0927	5.0311	5.0150	5.3145	3.4834	2.5761	1.7697		1.7547
H12	4.5529	3.2163	2.1454	1.0927	5.0311	5.3145	5.0150	3.4834	2.5761	1.7697	1.7547

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	127.253		C1	C2	H8	113.263
C2	C1	Cl5	114.291		C2	C1	H6	110.768
C2	C1	H7	110.768		C2	C3	C4	123.896
C2	C3	H9	118.996		C3	C2	H8	119.484
C3	C4	H10	111.543		C3	C4	H11	110.873
C3	C4	H12	110.873		C4	C3	H9	117.108
Cl5	C1	H6	106.445		Cl5	C1	H7	106.445
H6	C1	H7	107.794		H10	C4	H11	108.284
H10	C4	H12	108.284		H11	C4	H12	106.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-615.845353
Energy at 298.15K	-615.852443
HF Energy	-615.035284
Nuclear repulsion energy	201.918158

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3227	3048	8.44
2	A	3211	3033	5.89
3	A	3211	3032	10.20
4	A	3197	3019	2.37
5	A	3176	3000	8.83
6	A	3142	2968	10.65
7	A	3098	2926	14.18
8	A	1734	1638	7.38
9	A	1520	1436	11.13
10	A	1509	1425	6.55
11	A	1505	1422	2.92
12	A	1431	1352	2.32
13	A	1354	1279	5.23
14	A	1338	1264	1.33
15	A	1294	1222	34.19
16	A	1220	1152	1.83
17	A	1136	1073	0.55
18	A	1120	1058	2.04
19	A	1075	1016	0.76
20	A	1019	963	26.66
21	A	962	909	9.44
22	A	901	851	2.31
23	A	813	768	19.03
24	A	730	690	37.80
25	A	494	467	1.40
26	A	364	344	2.33
27	A	277	262	1.90
28	A	212	200	0.92
29	A	160	152	2.00
30	A	88	83	0.46

Unscaled Zero Point Vibrational Energy (zpe) 22259.8 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 21024.4 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 MP2/6-31G(2df,p)

A	B	C
0.48548	0.04964	0.04781

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.783	0.831	0.105
C2	0.510	0.186	0.457
C3	1.588	0.238	-0.332
C4	2.909	-0.385	-0.007
Cl5	-2.078	-0.404	-0.102
H6	-1.140	1.498	0.889
H7	-0.717	1.380	-0.833
H8	0.548	-0.346	1.403
H9	1.515	0.767	-1.280
H10	2.880	-0.894	0.957
H11	3.193	-1.113	-0.771
H12	3.700	0.367	0.024

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4873	2.4830	3.8886	1.8017	1.0897	1.0891	2.2002	2.6837	4.1373	4.5117	4.5080
C2	1.4873		1.3369	2.5090	2.7125	2.1525	2.1439	1.0861	2.0887	2.6518	3.2238	3.2246
C3	2.4830	1.3369		1.4960	3.7291	3.2441	2.6211	2.1057	1.0878	2.1473	2.1431	2.1460
C4	3.8886	2.5090	1.4960		4.9877	4.5548	4.1166	2.7504	2.2113	1.0904	1.0928	1.0927
Cl5	1.8017	2.7125	3.7291	4.9877		2.3410	2.3600	3.0265	3.9585	5.0932	5.3604	5.8310
H6	1.0897	2.1525	3.2441	4.5548	2.3410		1.7776	2.5527	3.5054	4.6786	5.3247	5.0457
H7	1.0891	2.1439	2.6211	4.1166	2.3600	1.7776		3.0952	2.3575	4.6167	4.6376	4.6127
H8	2.2002	1.0861	2.1057	2.7504	3.0265	2.5527	3.0952		3.0612	2.4368	3.5089	3.5142
H9	2.6837	2.0887	1.0878	2.2113	3.9585	3.5054	2.3575	3.0612		3.1022	2.5707	2.5760
H10	4.1373	2.6518	2.1473	1.0904	5.0932	4.6786	4.6167	2.4368	3.1022		1.7700	1.7702
H11	4.5117	3.2238	2.1431	1.0928	5.3604	5.3247	4.6376	3.5089	2.5707	1.7700		1.7555
H12	4.5080	3.2246	2.1460	1.0927	5.8310	5.0457	4.6127	3.5142	2.5760	1.7702	1.7555

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	123.003		C1	C2	H8	116.654
C2	C1	Cl5	110.759		C2	C1	H6	112.379
C2	C1	H7	111.712		C2	C3	C4	124.577
C2	C3	H9	118.600		C3	C2	H8	120.343
C3	C4	H10	111.279		C3	C4	H11	110.797
C3	C4	H12	111.027		C4	C3	H9	116.823
Cl5	C1	H6	105.465		Cl5	C1	H7	106.847
H6	C1	H7	109.350		H10	C4	H11	108.338
H10	C4	H12	108.359		H11	C4	H12	106.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability