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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-616.559760
Energy at 298.15K
HF Energy	-616.297937
Nuclear repulsion energy	200.983537

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 B2PLYP=FULLultrafine/6-311G*

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	3184	3184	21.51
2	A	3168	3168	5.56
3	A	3154	3154	28.81
4	A	3135	3135	5.90
5	A	3116	3116	20.33
6	A	3105	3105	21.85
7	A	3052	3052	26.75
8	A	1739	1739	12.57
9	A	1526	1526	16.20
10	A	1514	1514	9.49
11	A	1511	1511	4.21
12	A	1446	1446	3.28
13	A	1371	1371	10.45
14	A	1351	1351	2.45
15	A	1318	1318	38.83
16	A	1230	1230	3.49
17	A	1146	1146	0.95
18	A	1110	1110	3.16
19	A	1083	1083	0.73
20	A	1001	1001	40.61
21	A	970	970	10.99
22	A	900	900	2.78
23	A	802	802	13.49
24	A	686	686	65.21
25	A	499	499	1.69
26	A	355	355	3.93
27	A	281	281	2.14
28	A	205	205	1.18
29	A	157	157	2.26
30	A	88	88	0.40

Unscaled Zero Point Vibrational Energy (zpe) 22100.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22100.8 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 B2PLYP=FULLultrafine/6-311G*

A	B	C
0.48350	0.04904	0.04724

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.838	0.092
C2	0.520	0.202	0.454
C3	1.596	0.222	-0.338
C4	2.921	-0.387	-0.001
Cl5	-2.097	-0.406	-0.094
H6	-1.132	1.515	0.864
H7	-0.715	1.366	-0.857
H8	0.561	-0.295	1.420
H9	1.520	0.713	-1.306
H10	2.908	-0.863	0.980
H11	3.203	-1.141	-0.741
H12	3.713	0.368	-0.003

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4865	2.4851	3.8936	1.8257	1.0882	1.0874	2.1976	2.6887	4.1509	4.5193	4.5121
C2	1.4865		1.3352	2.5137	2.7421	2.1503	2.1449	1.0871	2.0880	2.6661	3.2296	3.2296
C3	2.4851	1.3352		1.4971	3.7531	3.2491	2.6303	2.1038	1.0891	2.1526	2.1459	2.1488
C4	3.8936	2.5137	1.4971		5.0189	4.5604	4.1267	2.7566	2.2086	1.0908	1.0937	1.0937
Cl5	1.8257	2.7421	3.7531	5.0189		2.3538	2.3733	3.0609	3.9753	5.1385	5.3897	5.8618
H6	1.0882	2.1503	3.2491	4.5604	2.3538		1.7769	2.5404	3.5195	4.6889	5.3319	5.0542
H7	1.0874	2.1449	2.6303	4.1267	2.3733	1.7769		3.0941	2.3714	4.6332	4.6533	4.6190
H8	2.1976	1.0871	2.1038	2.7566	3.0609	2.5404	3.0941		3.0610	2.4537	3.5169	3.5213
H9	2.6887	2.0880	1.0891	2.2086	3.9753	3.5195	2.3714	3.0610		3.1044	2.5673	2.5745
H10	4.1509	2.6661	2.1526	1.0908	5.1385	4.6889	4.6332	2.4537	3.1044		1.7690	1.7692
H11	4.5193	3.2296	2.1459	1.0937	5.3897	5.3319	4.6533	3.5169	2.5673	1.7690		1.7551
H12	4.5121	3.2296	2.1488	1.0937	5.8618	5.0542	4.6190	3.5213	2.5745	1.7692	1.7551

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.363		C1	C2	H8	116.414
C2	C1	Cl5	111.354		C2	C1	H6	112.347
C2	C1	H7	111.958		C2	C3	C4	125.021
C2	C3	H9	118.566		C3	C2	H8	120.222
C3	C4	H10	111.602		C3	C4	H11	110.884
C3	C4	H12	111.117		C4	C3	H9	116.413
Cl5	C1	H6	104.919		Cl5	C1	H7	106.337
H6	C1	H7	109.528		H10	C4	H11	108.157
H10	C4	H12	108.170		H11	C4	H12	106.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability