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

using model chemistry: CCD/cc-pVDZ

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 CCD/cc-pVDZ
 hartrees
Energy at 0K-577.820948
Energy at 298.15K-577.828660
Nuclear repulsion energy157.674403
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 CCD/cc-pVDZ
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' 3157 3021 25.78      
2 A' 3108 2974 26.24      
3 A' 3086 2952 10.92      
4 A' 3065 2932 23.56      
5 A' 1510 1445 4.32      
6 A' 1497 1432 0.22      
7 A' 1493 1429 1.43      
8 A' 1425 1363 0.16      
9 A' 1394 1333 7.50      
10 A' 1294 1238 25.00      
11 A' 1137 1087 0.17      
12 A' 1077 1030 0.93      
13 A' 928 888 10.66      
14 A' 778 744 27.15      
15 A' 371 355 2.02      
16 A' 239 229 1.70      
17 A" 3174 3037 28.26      
18 A" 3150 3014 26.74      
19 A" 3129 2993 0.20      
20 A" 1500 1435 6.57      
21 A" 1326 1268 0.00      
22 A" 1257 1202 0.35      
23 A" 1106 1058 0.86      
24 A" 875 837 0.10      
25 A" 757 724 2.04      
26 A" 244 234 0.02      
27 A" 124 119 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 21099.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20185.7 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 CCD/cc-pVDZ
ABC
0.85390 0.07840 0.07488

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.591 0.000
C2 0.898 -0.643 0.000
C3 2.383 -0.253 0.000
Cl4 -1.745 0.141 0.000
H5 0.170 1.211 0.896
H6 0.170 1.211 -0.896
H7 0.664 -1.259 -0.888
H8 0.664 -1.259 0.888
H9 3.024 -1.152 0.000
H10 2.639 0.345 -0.894
H11 2.639 0.345 0.894

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52682.52851.80201.10261.10262.15652.15653.49062.79712.7971
C21.52681.53532.75702.18452.18451.10521.10522.18582.19212.1921
C32.52851.53534.14692.80092.80092.18042.18041.10381.10551.1055
Cl41.80202.75704.14692.36972.36972.92392.92394.94114.47864.4786
H51.10262.18452.80092.36971.79113.08622.51863.81213.16972.6163
H61.10262.18452.80092.36971.79112.51863.08623.81212.61633.1697
H72.15651.10522.18042.92393.08622.51861.77592.52382.54373.1057
H82.15651.10522.18042.92392.51863.08621.77592.52383.10572.5437
H93.49062.18581.10384.94113.81213.81212.52382.52381.78551.7855
H102.79712.19211.10554.47863.16972.61632.54373.10571.78551.7877
H112.79712.19211.10554.47862.61633.16973.10572.54371.78551.7877

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 111.324 C1 C2 H7 108.980
C1 C2 H8 108.980 C2 C1 Cl4 111.570
C2 C1 H5 111.343 C2 C1 H6 111.343
C2 C3 H9 110.775 C2 C3 H10 111.170
C2 C3 H11 111.170 C3 C2 H7 110.264
C3 C2 H8 110.264 Cl4 C1 H5 106.862
Cl4 C1 H6 106.862 H5 C1 H6 108.637
H7 C2 H8 106.911 H9 C3 H10 107.838
H9 C3 H11 107.838 H10 C3 H11 107.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-577.821010
Energy at 298.15K-577.828832
Nuclear repulsion energy161.703149
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 CCD/cc-pVDZ
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 3175 3038 16.61      
2 A 3171 3033 19.35      
3 A 3153 3016 32.43      
4 A 3122 2986 20.29      
5 A 3109 2974 12.23      
6 A 3071 2938 15.22      
7 A 3065 2932 28.70      
8 A 1509 1443 4.07      
9 A 1502 1437 6.12      
10 A 1487 1423 2.64      
11 A 1482 1417 2.39      
12 A 1431 1369 4.10      
13 A 1394 1333 0.70      
14 A 1348 1290 29.95      
15 A 1296 1240 3.04      
16 A 1247 1193 0.58      
17 A 1129 1080 1.19      
18 A 1100 1052 0.82      
19 A 1071 1025 1.92      
20 A 919 879 7.45      
21 A 881 842 2.42      
22 A 805 771 13.72      
23 A 693 663 12.92      
24 A 428 409 1.03      
25 A 302 289 0.45      
26 A 224 215 1.05      
27 A 137 131 0.74      

Unscaled Zero Point Vibrational Energy (zpe) 21123.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20208.8 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 CCD/cc-pVDZ
ABC
0.39266 0.10899 0.09384

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.189 0.884 0.312
C2 -1.146 0.567 -0.361
C3 -1.807 -0.720 0.146
Cl4 1.450 -0.349 -0.069
H5 0.588 1.852 -0.028
H6 0.089 0.906 1.410
H7 -1.815 1.430 -0.172
H8 -0.993 0.515 -1.455
H9 -2.780 -0.881 -0.348
H10 -1.170 -1.598 -0.055
H11 -1.983 -0.668 1.237

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52812.56521.80451.10141.10292.13212.15713.51622.85272.8249
C21.52811.53292.76882.18432.18591.10801.10572.18312.18692.1859
C32.56521.53293.28473.51882.79902.17392.17961.10391.10321.1059
Cl41.80452.76883.28472.36472.36923.71972.93894.27282.90213.6869
H51.10142.18433.51882.36471.79222.44372.51494.34953.87243.8161
H61.10292.18592.79902.36921.79222.53023.08723.81023.16202.6080
H72.13211.10802.17393.71972.44372.53021.77742.51103.09872.5328
H82.15711.10572.17962.93892.51493.08721.77742.52332.54123.1023
H93.51622.18311.10394.27284.34953.81022.51102.52331.78771.7869
H102.85272.18691.10322.90213.87243.16203.09872.54121.78771.7873
H112.82492.18591.10593.68693.81612.60802.53283.10231.78691.7873

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 113.859 C1 C2 H7 106.869
C1 C2 H8 108.912 C2 C1 Cl4 112.103
C2 C1 H5 111.301 C2 C1 H6 111.336
C2 C3 H9 110.718 C2 C3 H10 111.063
C2 C3 H11 110.828 C3 C2 H7 109.752
C3 C2 H8 110.343 Cl4 C1 H5 106.405
Cl4 C1 H6 106.656 H5 C1 H6 108.788
H7 C2 H8 106.817 H9 C3 H10 108.179
H9 C3 H11 107.919 H10 C3 H11 108.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability