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

Energy calculated at MP3=FULL/cc-pVTZ

	hartrees
Energy at 0K	-616.113678
Energy at 298.15K	-616.120903
HF Energy	-615.103293
Nuclear repulsion energy	206.895415

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/cc-pVTZ

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'	3245	3027	3.65
2	A'	3202	2986	13.76
3	A'	3159	2946	16.19
4	A'	3139	2928	14.88
5	A'	3090	2882	23.00
6	A'	1805	1683	0.43
7	A'	1527	1424	11.34
8	A'	1514	1412	2.75
9	A'	1442	1345	3.62
10	A'	1366	1274	20.92
11	A'	1357	1266	8.31
12	A'	1329	1240	2.57
13	A'	1149	1072	0.18
14	A'	1079	1006	10.44
15	A'	935	872	7.66
16	A'	748	697	15.19
17	A'	600	559	2.94
18	A'	341	318	0.99
19	A'	177	165	0.67
20	A"	3170	2957	3.71
21	A"	3139	2927	15.43
22	A"	1515	1413	6.35
23	A"	1237	1153	2.27
24	A"	1102	1028	2.40
25	A"	1041	971	34.05
26	A"	984	918	0.50
27	A"	768	716	0.27
28	A"	250	233	3.90
29	A"	213	199	1.78
30	A"	124	116	1.10

Unscaled Zero Point Vibrational Energy (zpe) 22372.0 cm^-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 20864.1 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/cc-pVTZ

A	B	C
0.35424	0.06113	0.05315

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

Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	0.298	0.000
C2	0.000	1.011	0.000
C3	1.207	0.471	0.000
C4	2.477	1.256	0.000
Cl5	-1.183	-1.482	0.000
H6	-1.888	0.563	0.876
H7	-1.888	0.563	-0.876
H8	-0.098	2.085	0.000
H9	1.295	-0.600	0.000
H10	2.282	2.323	0.000
H11	3.078	1.019	0.874
H12	3.078	1.019	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4915	2.5234	3.9064	1.7840	1.0823	1.0823	2.1596	2.7557	4.1242	4.5318	4.5318
C2	1.4915		1.3224	2.4892	2.7589	2.1287	2.1287	1.0790	2.0673	2.6330	3.1996	3.1996
C3	2.5234	1.3224		1.4926	3.0867	3.2179	3.2179	2.0759	1.0755	2.1414	2.1358	2.1358
C4	3.9064	2.4892	1.4926		4.5706	4.5054	4.5054	2.7054	2.2009	1.0848	1.0866	1.0866
Cl5	1.7840	2.7589	3.0867	4.5706		2.3331	2.3331	3.7283	2.6300	5.1465	5.0169	5.0169
H6	1.0823	2.1287	3.2179	4.5054	2.3331		1.7524	2.5077	3.5001	4.6106	4.9865	5.2846
H7	1.0823	2.1287	3.2179	4.5054	2.3331	1.7524		2.5077	3.5001	4.6106	5.2846	4.9865
H8	2.1596	1.0790	2.0759	2.7054	3.7283	2.5077	2.5077		3.0257	2.3925	3.4625	3.4625
H9	2.7557	2.0673	1.0755	2.2009	2.6300	3.5001	3.5001	3.0257		3.0861	2.5619	2.5619
H10	4.1242	2.6330	2.1414	1.0848	5.1465	4.6106	4.6106	2.3925	3.0861		1.7603	1.7603
H11	4.5318	3.1996	2.1358	1.0866	5.0169	4.9865	5.2846	3.4625	2.5619	1.7603		1.7471
H12	4.5318	3.1996	2.1358	1.0866	5.0169	5.2846	4.9865	3.4625	2.5619	1.7603	1.7471

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.369		C1	C2	H8	113.340
C2	C1	Cl5	114.471		C2	C1	H6	110.595
C2	C1	H7	110.595		C2	C3	C4	124.206
C2	C3	H9	118.754		C3	C2	H8	119.290
C3	C4	H10	111.389		C3	C4	H11	110.826
C3	C4	H12	110.826		C4	C3	H9	117.040
Cl5	C1	H6	106.385		Cl5	C1	H7	106.385
H6	C1	H7	108.101		H10	C4	H11	108.317
H10	C4	H12	108.317		H11	C4	H12	107.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/cc-pVTZ

	hartrees
Energy at 0K	-616.115044
Energy at 298.15K
HF Energy	-615.105946
Nuclear repulsion energy	202.568573

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/cc-pVTZ

A	B	C
0.49525	0.04972	0.04790

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

Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	0.823	0.110
C2	0.515	0.175	0.450
C3	1.587	0.240	-0.326
C4	2.904	-0.384	-0.010
Cl5	-2.081	-0.398	-0.103
H6	-1.120	1.480	0.897
H7	-0.709	1.376	-0.816
H8	0.551	-0.368	1.378
H9	1.518	0.779	-1.257
H10	2.873	-0.904	0.941
H11	3.189	-1.095	-0.781
H12	3.689	0.367	0.037

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4836	2.4727	3.8752	1.7998	1.0809	1.0802	2.1883	2.6707	4.1215	4.4936	4.4887
C2	1.4836		1.3250	2.4970	2.7146	2.1384	2.1305	1.0767	2.0699	2.6394	3.2058	3.2067
C3	2.4727	1.3250		1.4915	3.7295	3.2184	2.6078	2.0853	1.0785	2.1370	2.1342	2.1365
C4	3.8752	2.4970	1.4915		4.9860	4.5264	4.0988	2.7328	2.1981	1.0845	1.0867	1.0866
Cl5	1.7998	2.7146	3.7295	4.9860		2.3345	2.3530	3.0197	3.9582	5.0871	5.3582	5.8216
H6	1.0809	2.1384	3.2184	4.5264	2.3345		1.7646	2.5371	3.4766	4.6501	5.2920	5.0099
H7	1.0802	2.1305	2.6078	4.0988	2.3530	1.7646		3.0728	2.3468	4.5946	4.6147	4.5916
H8	2.1883	1.0767	2.0853	2.7328	3.0197	2.5371	3.0728		3.0329	2.4228	3.4855	3.4911
H9	2.6707	2.0699	1.0785	2.1981	3.9582	3.4766	2.3468	3.0329		3.0825	2.5559	2.5609
H10	4.1215	2.6394	2.1370	1.0845	5.0871	4.6501	4.5946	2.4228	3.0825		1.7606	1.7607
H11	4.4936	3.2058	2.1342	1.0867	5.3582	5.2920	4.6147	3.4855	2.5559	1.7606		1.7481
H12	4.4887	3.2067	2.1365	1.0866	5.8216	5.0099	4.5916	3.4911	2.5609	1.7607	1.7481

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.285		C1	C2	H8	116.557
C2	C1	Cl5	111.171		C2	C1	H6	112.035
C2	C1	H7	111.431		C2	C3	C4	124.788
C2	C3	H9	118.542		C3	C2	H8	120.158
C3	C4	H10	111.127		C3	C4	H11	110.769
C3	C4	H12	110.956		C4	C3	H9	116.670
Cl5	C1	H6	105.538		Cl5	C1	H7	106.904
H6	C1	H7	109.474		H10	C4	H11	108.370
H10	C4	H12	108.383		H11	C4	H12	107.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability