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

Vibrational Frequencies calculated at MP3=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/3-21G*

	hartrees
Energy at 0K	-612.618633
Energy at 298.15K	-612.625689
HF Energy	-612.066970
Nuclear repulsion energy	199.575983

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/3-21G*

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	3189	3189	11.39
2	A	3172	3172	4.84
3	A	3153	3153	21.05
4	A	3131	3131	6.09
5	A	3126	3126	11.62
6	A	3118	3118	17.64
7	A	3064	3064	16.38
8	A	1749	1749	3.15
9	A	1588	1588	9.31
10	A	1577	1577	7.69
11	A	1566	1566	5.92
12	A	1494	1494	4.69
13	A	1407	1407	2.95
14	A	1386	1386	0.10
15	A	1348	1348	30.29
16	A	1252	1252	1.53
17	A	1156	1156	1.12
18	A	1131	1131	0.05
19	A	1061	1061	4.33
20	A	1018	1018	40.68
21	A	990	990	6.90
22	A	902	902	1.15
23	A	812	812	8.60
24	A	685	685	48.35
25	A	505	505	1.89
26	A	361	361	2.10
27	A	283	283	2.29
28	A	196	196	1.25
29	A	157	157	1.61
30	A	82	82	0.51

Unscaled Zero Point Vibrational Energy (zpe) 22329.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22329.1 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/3-21G*

A	B	C
0.47486	0.04841	0.04655

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

Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.785	0.847	0.113
C2	0.525	0.181	0.451
C3	1.607	0.250	-0.333
C4	2.945	-0.397	-0.008
Cl5	-2.109	-0.408	-0.103
H6	-1.131	1.505	0.912
H7	-0.720	1.401	-0.826
H8	0.549	-0.374	1.388
H9	1.556	0.799	-1.275
H10	2.891	-0.928	0.950
H11	3.225	-1.115	-0.790
H12	3.737	0.359	0.056

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5085	2.5061	3.9341	1.8373	1.0913	1.0918	2.2131	2.7228	4.1672	4.5549	4.5494
C2	1.5085		1.3381	2.5297	2.7558	2.1698	2.1608	1.0893	2.1036	2.6598	3.2414	3.2414
C3	2.5061	1.3381		1.5209	3.7815	3.2591	2.6427	2.1145	1.0915	2.1634	2.1652	2.1681
C4	3.9341	2.5297	1.5209		5.0550	4.5906	4.1633	2.7728	2.2278	1.0963	1.0975	1.0975
Cl5	1.8373	2.7558	3.7815	5.0550		2.3772	2.3925	3.0486	4.0332	5.1360	5.4244	5.8991
H6	1.0913	2.1698	3.2591	4.5906	2.3772		1.7888	2.5649	3.5361	4.7004	5.3601	5.0738
H7	1.0918	2.1608	2.6427	4.1633	2.3925	1.7888		3.1083	2.3974	4.6491	4.6790	4.6618
H8	2.2131	1.0893	2.1145	2.7728	3.0486	2.5649	3.1083		3.0794	2.4459	3.5288	3.5322
H9	2.7228	2.1036	1.0915	2.2278	4.0332	3.5361	2.3974	3.0794		3.1164	2.5846	2.5927
H10	4.1672	2.6598	2.1634	1.0963	5.1360	4.7004	4.6491	2.4459	3.1164		1.7809	1.7813
H11	4.5549	3.2414	2.1652	1.0975	5.4244	5.3601	4.6790	3.5288	2.5846	1.7809		1.7749
H12	4.5494	3.2414	2.1681	1.0975	5.8991	5.0738	4.6618	3.5322	2.5927	1.7813	1.7749

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.265		C1	C2	H8	115.904
C2	C1	Cl5	110.520		C2	C1	H6	112.155
C2	C1	H7	111.389		C2	C3	C4	124.336
C2	C3	H9	119.605		C3	C2	H8	120.830
C3	C4	H10	110.448		C3	C4	H11	110.526
C3	C4	H12	110.749		C4	C3	H9	116.059
Cl5	C1	H6	105.690		Cl5	C1	H7	106.752
H6	C1	H7	110.046		H10	C4	H11	108.540
H10	C4	H12	108.574		H11	C4	H12	107.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability