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All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes anti 1A'
1 2 no gauche 1A

Conformer 1 (anti)

Jump to S1C2
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-35.437393
Energy at 298.15K-35.444976
Nuclear repulsion energy68.253983
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 MP2/CEP-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' 3136 3030 60.54      
2 A' 3098 2994 45.72      
3 A' 3068 2965 20.75      
4 A' 3030 2928 43.02      
5 A' 1533 1481 7.20      
6 A' 1521 1470 1.59      
7 A' 1509 1458 1.66      
8 A' 1455 1406 5.35      
9 A' 1407 1360 10.31      
10 A' 1330 1285 29.03      
11 A' 1139 1101 1.57      
12 A' 1050 1014 3.32      
13 A' 913 883 11.99      
14 A' 704 680 30.57      
15 A' 348 336 3.39      
16 A' 225 217 2.81      
17 A" 3192 3085 47.84      
18 A" 3143 3037 70.72      
19 A" 3120 3015 9.40      
20 A" 1526 1475 9.67      
21 A" 1337 1292 0.22      
22 A" 1273 1230 0.17      
23 A" 1105 1068 1.61      
24 A" 894 864 0.07      
25 A" 774 748 5.36      
26 A" 225 218 0.02      
27 A" 114 110 1.73      

Unscaled Zero Point Vibrational Energy (zpe) 21084.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 20374.0 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 MP2/CEP-31G
ABC
0.81945 0.07348 0.07020

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.613 0.000
C2 0.967 -0.609 0.000
C3 2.464 -0.125 0.000
Cl4 -1.816 0.044 0.000
H5 0.116 1.234 0.909
H6 0.116 1.234 -0.909
H7 0.770 -1.235 -0.896
H8 0.770 -1.235 0.896
H9 3.151 -0.997 0.000
H10 2.685 0.489 -0.901
H11 2.685 0.489 0.901

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.55772.57181.90321.10711.10712.19302.19303.53832.83472.8347
C21.55771.57342.85822.22362.22361.11101.11102.21842.22902.2290
C32.57181.57344.28322.86062.86062.21482.21481.11061.11211.1121
Cl41.90322.85824.28322.44492.44493.02063.02065.07484.61184.6118
H51.10712.22362.86062.44491.81813.12742.55363.87463.22922.6745
H61.10712.22362.86062.44491.81812.55363.12743.87462.67453.2292
H72.19301.11102.21483.02063.12742.55361.79302.55532.57663.1415
H82.19301.11102.21483.02062.55363.12741.79302.55533.14152.5766
H93.53832.21841.11065.07483.87463.87462.55532.55531.79921.7992
H102.83472.22901.11214.61183.22922.67452.57663.14151.79921.8014
H112.83472.22901.11214.61182.67453.22923.14152.57661.79921.8014

picture of Propane, 1-chloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 110.444 C1 C2 H7 109.381
C1 C2 H8 109.381 C2 C1 Cl4 110.953
C2 C1 H5 112.008 C2 C1 H6 112.008
C2 C3 H9 110.302 C2 C3 H10 111.035
C2 C3 H11 111.035 C3 C2 H7 109.997
C3 C2 H8 109.997 Cl4 C1 H5 105.546
Cl4 C1 H6 105.546 H5 C1 H6 110.395
H7 C2 H8 107.588 H9 C3 H10 108.092
H9 C3 H11 108.092 H10 C3 H11 108.174
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-35.436784
Energy at 298.15K-35.444479
Nuclear repulsion energy69.308241
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 MP2/CEP-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 3192 3084 33.29      
2 A 3149 3043 52.85      
3 A 3133 3028 80.47      
4 A 3113 3008 16.83      
5 A 3096 2992 34.29      
6 A 3041 2939 29.67      
7 A 3034 2932 50.44      
8 A 1534 1482 7.34      
9 A 1524 1473 8.32      
10 A 1502 1451 0.88      
11 A 1499 1448 6.36      
12 A 1456 1407 6.48      
13 A 1413 1366 2.88      
14 A 1374 1328 39.18      
15 A 1303 1259 1.55      
16 A 1252 1210 0.54      
17 A 1129 1091 0.39      
18 A 1099 1062 1.24      
19 A 1075 1039 2.93      
20 A 918 887 5.76      
21 A 872 843 7.09      
22 A 812 785 14.81      
23 A 626 605 19.01      
24 A 414 400 1.45      
25 A 288 278 0.96      
26 A 209 202 1.08      
27 A 122 118 1.14      

Unscaled Zero Point Vibrational Energy (zpe) 21089.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 20378.6 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 MP2/CEP-31G
ABC
0.37355 0.10166 0.08783

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.152 0.923 0.327
C2 -1.189 0.567 -0.384
C3 -1.857 -0.748 0.154
Cl4 1.514 -0.350 -0.069
H5 0.558 1.892 -0.019
H6 0.051 0.913 1.430
H7 -1.877 1.428 -0.213
H8 -1.015 0.489 -1.479
H9 -2.829 -0.924 -0.355
H10 -1.205 -1.627 -0.026
H11 -2.047 -0.673 1.248

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.55942.61891.90581.10631.10702.15972.19413.57242.91072.8686
C21.55941.56962.87132.22352.22431.11571.11132.21612.22312.2214
C32.61891.56963.40143.58242.83302.20652.21481.11111.10961.1126
Cl41.90582.87133.40142.43772.44553.83153.01464.38953.00423.8099
H51.10632.22353.58242.43771.82062.48702.56474.41763.93673.8691
H61.10702.22432.83302.44551.82062.58483.12693.85393.18612.6360
H72.15971.11572.20653.83152.48702.58481.79672.54093.13392.5640
H82.19411.11132.21483.01462.56473.12691.79672.55892.57413.1383
H93.57242.21611.11114.38954.41763.85392.54092.55891.79981.8010
H102.91072.22311.10963.00423.93673.18613.13392.57411.79981.8009
H112.86862.22141.11263.80993.86912.63602.56403.13831.80101.8009

picture of Propane, 1-chloro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 113.639 C1 C2 H7 106.494
C1 C2 H8 109.332 C2 C1 Cl4 111.521
C2 C1 H5 111.922 C2 C1 H6 111.946
C2 C3 H9 110.345 C2 C3 H10 110.984
C2 C3 H11 110.676 C3 C2 H7 109.345
C3 C2 H8 110.234 Cl4 C1 H5 104.932
Cl4 C1 H6 105.431 H5 C1 H6 110.683
H7 C2 H8 107.563 H9 C3 H10 108.287
H9 C3 H11 108.175 H10 C3 H11 108.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability