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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/3-21G*

	hartrees
Energy at 0K	-613.469829
Energy at 298.15K
HF Energy	-613.299267
Nuclear repulsion energy	199.933668

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/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	3201	3201	13.05
2	A	3184	3184	2.73
3	A	3167	3167	18.29
4	A	3142	3142	5.13
5	A	3131	3131	11.86
6	A	3116	3116	15.99
7	A	3066	3066	17.15
8	A	1731	1731	7.70
9	A	1577	1577	12.45
10	A	1570	1570	9.31
11	A	1555	1555	6.14
12	A	1484	1484	4.78
13	A	1400	1400	2.25
14	A	1382	1382	0.05
15	A	1329	1329	35.00
16	A	1246	1246	3.10
17	A	1153	1153	1.24
18	A	1124	1124	0.33
19	A	1071	1071	5.54
20	A	1024	1024	41.61
21	A	986	986	9.68
22	A	901	901	1.99
23	A	819	819	7.76
24	A	656	656	68.88
25	A	508	508	2.06
26	A	357	357	4.76
27	A	285	285	2.30
28	A	203	203	1.50
29	A	159	159	2.03
30	A	86	86	0.41

Unscaled Zero Point Vibrational Energy (zpe) 22305.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22305.4 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 B2PLYP=FULLultrafine/3-21G*

A	B	C
0.46934	0.04877	0.04687

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.858	0.088
C2	0.527	0.214	0.453
C3	1.599	0.226	-0.344
C4	2.930	-0.399	0.003
Cl5	-2.103	-0.416	-0.092
H6	-1.136	1.534	0.862
H7	-0.718	1.377	-0.867
H8	0.562	-0.278	1.420
H9	1.536	0.713	-1.315
H10	2.894	-0.868	0.989
H11	3.200	-1.162	-0.735
H12	3.725	0.354	0.005

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4965	2.4939	3.9123	1.8491	1.0889	1.0889	2.2025	2.7070	4.1533	4.5335	4.5283
C2	1.4965		1.3363	2.5205	2.7583	2.1617	2.1547	1.0858	2.0961	2.6581	3.2330	3.2328
C3	2.4939	1.3363		1.5104	3.7661	3.2628	2.6393	2.1073	1.0883	2.1571	2.1547	2.1580
C4	3.9123	2.5205	1.5104		5.0337	4.5830	4.1490	2.7614	2.2175	1.0930	1.0954	1.0954
Cl5	1.8491	2.7583	3.7661	5.0337		2.3754	2.3943	3.0673	4.0016	5.1330	5.3939	5.8796
H6	1.0889	2.1617	3.2628	4.5830	2.3754		1.7859	2.5457	3.5430	4.6937	5.3497	5.0753
H7	1.0889	2.1547	2.6393	4.1490	2.3943	1.7859		3.1000	2.3916	4.6405	4.6703	4.6416
H8	2.2025	1.0858	2.1073	2.7614	3.0673	2.5457	3.1000		3.0678	2.4434	3.5185	3.5222
H9	2.7070	2.0961	1.0883	2.2175	4.0016	3.5430	2.3916	3.0678		3.1077	2.5734	2.5814
H10	4.1533	2.6581	2.1571	1.0930	5.1330	4.6937	4.6405	2.4434	3.1077		1.7757	1.7762
H11	4.5335	3.2330	2.1547	1.0954	5.3939	5.3497	4.6703	3.5185	2.5734	1.7757		1.7669
H12	4.5283	3.2328	2.1580	1.0954	5.8796	5.0753	4.6416	3.5222	2.5814	1.7762	1.7669

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.275		C1	C2	H8	116.154
C2	C1	Cl5	110.624		C2	C1	H6	112.512
C2	C1	H7	111.937		C2	C3	C4	124.493
C2	C3	H9	119.305		C3	C2	H8	120.571
C3	C4	H10	110.890		C3	C4	H11	110.549
C3	C4	H12	110.812		C4	C3	H9	116.202
Cl5	C1	H6	104.925		Cl5	C1	H7	106.263
H6	C1	H7	110.171		H10	C4	H11	108.469
H10	C4	H12	108.511		H11	C4	H12	107.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability