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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-31G

	hartrees
Energy at 0K	-616.318369
Energy at 298.15K
HF Energy	-616.179381
Nuclear repulsion energy	197.666667

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/6-31G

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	3225	3225	10.20
2	A	3192	3192	12.50
3	A	3165	3165	28.63
4	A	3147	3147	13.13
5	A	3142	3142	7.31
6	A	3114	3114	21.48
7	A	3053	3053	25.31
8	A	1739	1739	18.55
9	A	1554	1554	14.24
10	A	1543	1543	9.55
11	A	1541	1541	4.57
12	A	1483	1483	3.81
13	A	1392	1392	1.89
14	A	1376	1376	0.13
15	A	1307	1307	51.31
16	A	1234	1234	5.66
17	A	1144	1144	1.02
18	A	1124	1124	6.76
19	A	1116	1116	1.79
20	A	1023	1023	38.52
21	A	984	984	11.15
22	A	902	902	3.79
23	A	827	827	7.47
24	A	610	610	85.61
25	A	505	505	2.73
26	A	339	339	8.86
27	A	285	285	1.98
28	A	204	204	1.57
29	A	155	155	2.58
30	A	88	88	0.52

Unscaled Zero Point Vibrational Energy (zpe) 22256.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22256.3 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 B2PLYP=FULLultrafine/6-31G

A	B	C
0.44794	0.04784	0.04589

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.740	0.895	0.038
C2	0.548	0.282	0.451
C3	1.613	0.178	-0.366
C4	2.941	-0.413	0.024
Cl5	-2.137	-0.431	-0.066
H6	-1.139	1.607	0.757
H7	-0.706	1.329	-0.960
H8	0.603	-0.091	1.472
H9	1.530	0.544	-1.390
H10	2.932	-0.760	1.062
H11	3.193	-1.266	-0.619
H12	3.749	0.320	-0.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4846	2.4925	3.9057	1.9291	1.0884	1.0888	2.1983	2.7041	4.1554	4.5345	4.5273
C2	1.4846		1.3464	2.5279	2.8259	2.1667	2.1588	1.0881	2.1030	2.6725	3.2458	3.2462
C3	2.4925	1.3464		1.5043	3.8113	3.2980	2.6566	2.1137	1.0909	2.1580	2.1547	2.1592
C4	3.9057	2.5279	1.5043		5.0786	4.6109	4.1596	2.7680	2.2147	1.0945	1.0971	1.0971
Cl5	1.9291	2.8259	3.8113	5.0786		2.4144	2.4384	3.1610	4.0188	5.2034	5.4231	5.9343
H6	1.0884	2.1667	3.2980	4.6109	2.4144		1.7925	2.5359	3.5864	4.7189	5.3767	5.1244
H7	1.0888	2.1588	2.6566	4.1596	2.4384	1.7925		3.1058	2.4085	4.6571	4.6958	4.6514
H8	2.1983	1.0881	2.1137	2.7680	3.1610	2.5359	3.1058		3.0742	2.4570	3.5290	3.5338
H9	2.7041	2.1030	1.0909	2.2147	4.0188	3.5864	2.4085	3.0742		3.1109	2.5757	2.5845
H10	4.1554	2.6725	2.1580	1.0945	5.2034	4.7189	4.6571	2.4570	3.1109		1.7743	1.7749
H11	4.5345	3.2458	2.1547	1.0971	5.4231	5.3767	4.6958	3.5290	2.5757	1.7743		1.7635
H12	4.5273	3.2462	2.1592	1.0971	5.9343	5.1244	4.6514	3.5338	2.5845	1.7749	1.7635

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.308		C1	C2	H8	116.554
C2	C1	Cl5	111.080		C2	C1	H6	113.838
C2	C1	H7	113.149		C2	C3	C4	124.846
C2	C3	H9	118.900		C3	C2	H8	120.138
C3	C4	H10	111.295		C3	C4	H11	110.878
C3	C4	H12	111.235		C4	C3	H9	116.254
Cl5	C1	H6	102.700		Cl5	C1	H7	104.318
H6	C1	H7	110.839		H10	C4	H11	108.118
H10	C4	H12	108.168		H11	C4	H12	106.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability