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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-577.824355
Energy at 298.15K-577.832051
Nuclear repulsion energy157.537885
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 QCISD/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' 3146 3018 27.59      
2 A' 3100 2974 26.25      
3 A' 3077 2952 11.60      
4 A' 3055 2931 25.06      
5 A' 1507 1446 4.00      
6 A' 1494 1433 0.18      
7 A' 1491 1430 1.44      
8 A' 1422 1364 0.16      
9 A' 1388 1332 6.99      
10 A' 1288 1236 26.51      
11 A' 1134 1088 0.19      
12 A' 1073 1030 0.88      
13 A' 925 887 10.35      
14 A' 764 733 29.95      
15 A' 369 354 2.28      
16 A' 238 228 1.73      
17 A" 3166 3037 27.75      
18 A" 3138 3011 30.22      
19 A" 3117 2991 0.09      
20 A" 1497 1436 6.39      
21 A" 1323 1269 0.00      
22 A" 1253 1202 0.35      
23 A" 1101 1056 0.88      
24 A" 873 837 0.09      
25 A" 755 725 1.96      
26 A" 244 234 0.02      
27 A" 124 119 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 21029.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20176.0 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 QCISD/cc-pVDZ
ABC
0.85257 0.07827 0.07475

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.592 0.000
C2 0.902 -0.640 0.000
C3 2.386 -0.245 0.000
Cl4 -1.747 0.134 0.000
H5 0.166 1.213 0.896
H6 0.166 1.213 -0.896
H7 0.669 -1.256 -0.888
H8 0.669 -1.256 0.888
H9 3.030 -1.142 0.000
H10 2.639 0.354 -0.894
H11 2.639 0.354 0.894

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52702.52811.80621.10291.10292.15702.15703.49072.79662.7966
C21.52701.53562.75992.18592.18591.10561.10562.18632.19272.1927
C32.52811.53564.15022.80232.80232.18122.18121.10421.10601.1060
Cl41.80622.75994.15022.37242.37242.92612.92614.94454.48204.4820
H51.10292.18592.80232.37241.79263.08762.51953.81393.17132.6174
H61.10292.18592.80232.37241.79262.51953.08763.81392.61743.1713
H72.15701.10562.18122.92613.08762.51951.77682.52472.54453.1068
H82.15701.10562.18122.92612.51953.08761.77682.52473.10682.5445
H93.49072.18631.10424.94453.81393.81392.52472.52471.78631.7863
H102.79662.19271.10604.48203.17132.61742.54453.10681.78631.7885
H112.79662.19271.10604.48202.61743.17133.10682.54451.78631.7885

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 111.269 C1 C2 H7 108.984
C1 C2 H8 108.984 C2 C1 Cl4 111.514
C2 C1 H5 111.416 C2 C1 H6 111.416
C2 C3 H9 110.767 C2 C3 H10 111.169
C2 C3 H11 111.169 C3 C2 H7 110.279
C3 C2 H8 110.279 Cl4 C1 H5 106.771
Cl4 C1 H6 106.771 H5 C1 H6 108.720
H7 C2 H8 106.934 H9 C3 H10 107.843
H9 C3 H11 107.843 H10 C3 H11 107.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-577.824443
Energy at 298.15K-577.832251
Nuclear repulsion energy161.564406
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 QCISD/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 3167 3038 16.62      
2 A 3159 3031 20.70      
3 A 3140 3013 35.14      
4 A 3111 2985 23.55      
5 A 3100 2974 9.56      
6 A 3062 2937 16.26      
7 A 3054 2930 30.02      
8 A 1506 1445 3.98      
9 A 1499 1438 5.94      
10 A 1484 1424 2.34      
11 A 1479 1419 2.38      
12 A 1427 1369 3.94      
13 A 1389 1333 0.72      
14 A 1342 1287 30.25      
15 A 1292 1239 4.01      
16 A 1243 1192 0.57      
17 A 1126 1080 1.21      
18 A 1096 1051 0.77      
19 A 1067 1024 1.92      
20 A 916 878 7.08      
21 A 878 842 2.45      
22 A 801 769 13.47      
23 A 682 654 15.73      
24 A 426 409 1.13      
25 A 301 289 0.46      
26 A 224 215 1.08      
27 A 137 131 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 21053.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20198.5 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 QCISD/cc-pVDZ
ABC
0.39168 0.10886 0.09370

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.186 0.886 0.312
C2 -1.148 0.566 -0.362
C3 -1.806 -0.722 0.146
Cl4 1.452 -0.349 -0.069
H5 0.586 1.854 -0.029
H6 0.088 0.907 1.410
H7 -1.818 1.429 -0.172
H8 -0.994 0.514 -1.456
H9 -2.780 -0.885 -0.349
H10 -1.166 -1.599 -0.054
H11 -1.983 -0.669 1.237

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52832.56531.80931.10171.10322.13202.15753.51682.85262.8250
C21.52831.53312.77192.18592.18731.10861.10612.18372.18712.1864
C32.56531.53313.28583.52012.79972.17462.18041.10441.10361.1064
Cl41.80932.77193.28582.36762.37213.72362.94134.27412.90083.6885
H51.10172.18593.52012.36761.79382.44612.51574.35163.87253.8177
H61.10322.18732.79972.37211.79382.53183.08863.81173.16182.6085
H72.13201.10862.17463.72362.44612.53181.77842.51233.09962.5333
H82.15751.10612.18042.94132.51573.08861.77842.52422.54183.1034
H93.51682.18371.10444.27414.35163.81172.51232.52421.78861.7877
H102.85262.18711.10362.90083.87253.16183.09962.54181.78861.7881
H112.82502.18641.10643.68853.81772.60852.53333.10341.78771.7881

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 113.846 C1 C2 H7 106.823
C1 C2 H8 108.912 C2 C1 Cl4 112.030
C2 C1 H5 111.399 C2 C1 H6 111.420
C2 C3 H9 110.720 C2 C3 H10 111.043
C2 C3 H11 110.821 C3 C2 H7 109.768
C3 C2 H8 110.362 Cl4 C1 H5 106.292
Cl4 C1 H6 106.542 H5 C1 H6 108.893
H7 C2 H8 106.842 H9 C3 H10 108.195
H9 C3 H11 107.924 H10 C3 H11 108.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability