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

Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-615.952148
Energy at 298.15K	-615.959288
HF Energy	-615.035816
Nuclear repulsion energy	202.236983

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=FULL/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	3248	3248	9.72
2	A	3231	3231	1.46
3	A	3225	3225	16.69
4	A	3208	3208	4.28
5	A	3184	3184	11.24
6	A	3171	3171	11.00
7	A	3116	3116	15.43
8	A	1791	1791	6.84
9	A	1541	1541	10.78
10	A	1531	1531	6.29
11	A	1528	1528	2.83
12	A	1455	1455	2.36
13	A	1378	1378	5.69
14	A	1363	1363	1.19
15	A	1316	1316	34.35
16	A	1241	1241	1.19
17	A	1152	1152	0.54
18	A	1129	1129	1.54
19	A	1097	1097	0.64
20	A	1032	1032	27.63
21	A	976	976	8.13
22	A	914	914	2.07
23	A	830	830	16.42
24	A	739	739	37.05
25	A	501	501	1.38
26	A	370	370	2.07
27	A	280	280	1.92
28	A	213	213	0.87
29	A	162	162	1.82
30	A	88	88	0.47

Unscaled Zero Point Vibrational Energy (zpe) 22504.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22504.3 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=FULL/6-31G(2df,p)

A	B	C
0.48860	0.04972	0.04788

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

Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.783	0.829	0.103
C2	0.513	0.187	0.453
C3	1.584	0.235	-0.330
C4	2.907	-0.384	-0.006
Cl5	-2.077	-0.404	-0.100
H6	-1.132	1.497	0.884
H7	-0.719	1.376	-0.832
H8	0.548	-0.338	1.400
H9	1.516	0.758	-1.279
H10	2.883	-0.888	0.958
H11	3.188	-1.113	-0.767
H12	3.695	0.369	0.020

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4886	2.4792	3.8864	1.7980	1.0859	1.0851	2.1948	2.6836	4.1375	4.5058	4.5023
C2	1.4886		1.3282	2.5039	2.7137	2.1465	2.1409	1.0831	2.0813	2.6505	3.2151	3.2159
C3	2.4792	1.3282		1.4962	3.7238	3.2321	2.6187	2.0968	1.0849	2.1462	2.1405	2.1432
C4	3.8864	2.5039	1.4962		4.9851	4.5440	4.1144	2.7469	2.2041	1.0880	1.0901	1.0902
Cl5	1.7980	2.7137	3.7238	4.9851		2.3395	2.3554	3.0239	3.9558	5.0943	5.3546	5.8242
H6	1.0859	2.1465	3.2321	4.5440	2.3395		1.7698	2.5408	3.4984	4.6702	5.3108	5.0314
H7	1.0851	2.1409	2.6187	4.1144	2.3554	1.7698		3.0862	2.3615	4.6152	4.6332	4.6062
H8	2.1948	1.0831	2.0968	2.7469	3.0239	2.5408	3.0862		3.0517	2.4390	3.5023	3.5079
H9	2.6836	2.0813	1.0849	2.2041	3.9558	3.4984	2.3615	3.0517		3.0947	2.5611	2.5656
H10	4.1375	2.6505	2.1462	1.0880	5.0943	4.6702	4.6152	2.4390	3.0947		1.7657	1.7660
H11	4.5058	3.2151	2.1405	1.0901	5.3546	5.3108	4.6332	3.5023	2.5611	1.7657		1.7529
H12	4.5023	3.2159	2.1432	1.0902	5.8242	5.0314	4.6062	3.5079	2.5656	1.7660	1.7529

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.223		C1	C2	H8	116.294
C2	C1	Cl5	110.967		C2	C1	H6	112.031
C2	C1	H7	111.617		C2	C3	C4	124.771
C2	C3	H9	118.850		C3	C2	H8	120.482
C3	C4	H10	111.327		C3	C4	H11	110.731
C3	C4	H12	110.945		C4	C3	H9	116.379
Cl5	C1	H6	105.775		Cl5	C1	H7	106.948
H6	C1	H7	109.214		H10	C4	H11	108.319
H10	C4	H12	108.348		H11	C4	H12	107.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability