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

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

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

Conformer 1 (anti)

Jump to S1C2
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-578.050014
Energy at 298.15K-578.057755
HF Energy-577.247035
Nuclear repulsion energy159.825788
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=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' 3173 3013 19.47      
2 A' 3131 2973 24.77      
3 A' 3111 2954 6.17      
4 A' 3092 2936 17.29      
5 A' 1534 1456 7.30      
6 A' 1518 1441 0.55      
7 A' 1509 1433 1.66      
8 A' 1425 1353 2.81      
9 A' 1387 1317 7.84      
10 A' 1299 1233 18.73      
11 A' 1145 1087 0.36      
12 A' 1079 1024 1.39      
13 A' 934 887 13.65      
14 A' 787 747 26.80      
15 A' 372 354 1.90      
16 A' 236 224 1.69      
17 A" 3182 3021 20.92      
18 A" 3163 3003 15.53      
19 A" 3139 2981 0.07      
20 A" 1528 1451 8.18      
21 A" 1341 1273 0.00      
22 A" 1266 1202 0.37      
23 A" 1113 1057 0.98      
24 A" 882 838 0.10      
25 A" 765 726 2.83      
26 A" 249 237 0.01      
27 A" 125 119 1.36      

Unscaled Zero Point Vibrational Energy (zpe) 21243.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20168.2 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=FULL/cc-pVTZ
ABC
0.87834 0.08049 0.07687

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.575 0.000
C2 0.888 -0.641 0.000
C3 2.354 -0.252 0.000
Cl4 -1.725 0.147 0.000
H5 0.183 1.181 0.879
H6 0.183 1.181 -0.879
H7 0.655 -1.247 -0.872
H8 0.655 -1.247 0.872
H9 2.993 -1.129 0.000
H10 2.604 0.339 -0.877
H11 2.604 0.339 0.877

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.50522.49521.77751.08381.08382.12262.12263.44352.75812.7581
C21.50521.51762.72902.14222.14221.08671.08672.16102.16252.1625
C32.49521.51764.09902.74572.74572.15352.15351.08471.08641.0864
Cl41.77752.72904.09902.34222.34222.89252.89254.88744.42164.4216
H51.08382.14222.74572.34221.75853.03012.47293.74173.10722.5632
H61.08382.14222.74572.34221.75852.47293.03013.74172.56323.1072
H72.12261.08672.15352.89253.03012.47291.74392.49802.51253.0613
H82.12261.08672.15352.89252.47293.03011.74392.49803.06132.5125
H93.44352.16101.08474.88743.74173.74172.49802.49801.75301.7530
H102.75812.16251.08644.42163.10722.56322.51253.06131.75301.7541
H112.75812.16251.08644.42162.56323.10723.06132.51251.75301.7541

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 111.266 C1 C2 H7 108.889
C1 C2 H8 108.889 C2 C1 Cl4 112.204
C2 C1 H5 110.619 C2 C1 H6 110.619
C2 C3 H9 111.195 C2 C3 H10 111.209
C2 C3 H11 111.209 C3 C2 H7 110.474
C3 C2 H8 110.474 Cl4 C1 H5 107.395
Cl4 C1 H6 107.395 H5 C1 H6 108.450
H7 C2 H8 106.721 H9 C3 H10 107.693
H9 C3 H11 107.693 H10 C3 H11 107.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-578.050294
Energy at 298.15K-578.058156
Nuclear repulsion energy164.095825
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=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 3184 3023 9.48      
2 A 3182 3021 14.35      
3 A 3168 3007 24.96      
4 A 3138 2979 20.54      
5 A 3125 2967 3.90      
6 A 3096 2939 17.82      
7 A 3090 2934 17.09      
8 A 1534 1457 6.12      
9 A 1527 1450 7.19      
10 A 1507 1430 3.69      
11 A 1500 1424 4.27      
12 A 1428 1356 6.52      
13 A 1394 1324 0.02      
14 A 1353 1284 22.61      
15 A 1303 1237 3.93      
16 A 1259 1195 0.51      
17 A 1134 1076 0.84      
18 A 1105 1049 1.07      
19 A 1075 1021 2.26      
20 A 926 879 8.35      
21 A 888 843 3.13      
22 A 811 770 15.83      
23 A 700 665 11.69      
24 A 429 407 0.94      
25 A 307 291 0.47      
26 A 226 214 1.01      
27 A 142 135 0.74      

Unscaled Zero Point Vibrational Energy (zpe) 21265.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20189.2 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=FULL/cc-pVTZ
ABC
0.39967 0.11301 0.09698

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.180 0.880 0.310
C2 -1.134 0.562 -0.359
C3 -1.767 -0.719 0.145
Cl4 1.425 -0.344 -0.069
H5 0.577 1.830 -0.022
H6 0.079 0.893 1.389
H7 -1.799 1.403 -0.171
H8 -0.979 0.512 -1.433
H9 -2.721 -0.897 -0.339
H10 -1.122 -1.568 -0.050
H11 -1.938 -0.666 1.217

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.50802.52451.78691.08171.08352.10272.12503.46282.79672.7747
C21.50801.51512.73002.15612.15291.08871.08632.15562.15302.1536
C32.52451.51513.22073.46682.74812.14542.15081.08451.08411.0865
Cl41.78692.73003.22072.33392.33803.66872.89334.19092.82633.6148
H51.08172.15613.46682.33391.76502.41942.47984.29093.79993.7539
H61.08352.15292.74812.33801.76502.49413.03743.74543.09412.5554
H72.10271.08872.14543.66872.41942.49411.74952.48303.05002.4949
H82.12501.08632.15082.89332.47983.03741.74952.49302.50233.0543
H93.46282.15561.08454.19094.29093.74542.48302.49301.75771.7568
H102.79672.15301.08412.82633.79993.09413.05002.50231.75771.7565
H112.77472.15361.08653.61483.75392.55542.49493.05431.75681.7565

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 113.241 C1 C2 H7 107.040
C1 C2 H8 108.900 C2 C1 Cl4 111.622
C2 C1 H5 111.667 C2 C1 H6 111.296
C2 C3 H9 110.950 C2 C3 H10 110.762
C2 C3 H11 110.664 C3 C2 H7 109.878
C3 C2 H8 110.452 Cl4 C1 H5 106.288
Cl4 C1 H6 106.498 H5 C1 H6 109.212
H7 C2 H8 107.093 H9 C3 H10 108.290
H9 C3 H11 108.033 H10 C3 H11 108.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability