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

using model chemistry: QCISD/6-31G**

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 QCISD/6-31G**
 hartrees
Energy at 0K-577.799691
Energy at 298.15K-577.807438
Nuclear repulsion energy158.536166
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/6-31G**
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 3005 30.70      
2 A' 3152 2967 26.87      
3 A' 3123 2940 11.66      
4 A' 3104 2922 22.14      
5 A' 1567 1476 3.55      
6 A' 1552 1461 0.18      
7 A' 1547 1456 2.21      
8 A' 1473 1386 0.55      
9 A' 1437 1353 10.67      
10 A' 1340 1262 26.57      
11 A' 1156 1088 0.26      
12 A' 1084 1021 1.49      
13 A' 939 884 9.83      
14 A' 780 735 30.33      
15 A' 374 352 2.27      
16 A' 243 228 1.99      
17 A" 3217 3028 27.53      
18 A" 3185 2999 34.94      
19 A" 3164 2979 0.15      
20 A" 1558 1467 5.84      
21 A" 1363 1283 0.02      
22 A" 1296 1220 0.50      
23 A" 1144 1077 0.92      
24 A" 899 846 0.04      
25 A" 769 724 1.84      
26 A" 246 232 0.01      
27 A" 126 118 1.45      

Unscaled Zero Point Vibrational Energy (zpe) 21514.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 20253.8 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 QCISD/6-31G**
ABC
0.86833 0.07900 0.07546

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.587 0.000
C2 0.898 -0.641 0.000
C3 2.375 -0.246 0.000
Cl4 -1.739 0.138 0.000
H5 0.169 1.198 0.885
H6 0.169 1.198 -0.885
H7 0.670 -1.249 -0.877
H8 0.670 -1.249 0.877
H9 3.011 -1.131 0.000
H10 2.624 0.346 -0.883
H11 2.624 0.346 0.883

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52052.51631.79641.08851.08852.14222.14223.46622.77882.7788
C21.52051.52922.74942.16692.16691.09171.09172.16942.17572.1757
C32.51631.52924.13192.78112.78112.16402.16401.09021.09161.0916
Cl41.79642.74944.13192.35522.35522.91532.91534.91664.45654.4565
H51.08852.16692.78112.35521.76903.05712.49833.77973.14292.5989
H61.08852.16692.78112.35521.76902.49833.05713.77972.59893.1429
H72.14221.09172.16402.91533.05712.49831.75482.50252.52233.0758
H82.14221.09172.16402.91532.49833.05711.75482.50253.07582.5223
H93.46622.16941.09024.91663.77973.77972.50252.50251.76381.7638
H102.77882.17571.09164.45653.14292.59892.52233.07581.76381.7657
H112.77882.17571.09164.45652.59893.14293.07582.52231.76381.7657

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 111.201 C1 C2 H7 109.084
C1 C2 H8 109.084 C2 C1 Cl4 111.704
C2 C1 H5 111.234 C2 C1 H6 111.234
C2 C3 H9 110.718 C2 C3 H10 111.130
C2 C3 H11 111.130 C3 C2 H7 110.196
C3 C2 H8 110.196 Cl4 C1 H5 106.877
Cl4 C1 H6 106.877 H5 C1 H6 108.701
H7 C2 H8 106.976 H9 C3 H10 107.886
H9 C3 H11 107.886 H10 C3 H11 107.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-577.799430
Energy at 298.15K-577.807284
Nuclear repulsion energy162.479244
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/6-31G**
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 3217 3029 17.32      
2 A 3206 3018 24.42      
3 A 3187 3000 38.39      
4 A 3159 2974 26.79      
5 A 3149 2964 5.90      
6 A 3109 2927 17.83      
7 A 3102 2920 25.57      
8 A 1566 1474 4.09      
9 A 1559 1467 4.17      
10 A 1541 1451 2.95      
11 A 1538 1448 2.94      
12 A 1477 1390 4.15      
13 A 1434 1350 0.85      
14 A 1393 1311 35.58      
15 A 1333 1255 2.56      
16 A 1282 1207 0.56      
17 A 1153 1085 0.45      
18 A 1127 1061 0.93      
19 A 1090 1026 2.37      
20 A 932 877 5.74      
21 A 894 842 4.03      
22 A 820 772 13.32      
23 A 694 653 15.82      
24 A 433 408 1.19      
25 A 304 287 0.44      
26 A 227 214 0.97      
27 A 138 130 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 21530.8 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 20269.1 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 QCISD/6-31G**
ABC
0.39838 0.10939 0.09430

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.187 0.878 0.310
C2 -1.143 0.563 -0.360
C3 -1.805 -0.716 0.145
Cl4 1.449 -0.347 -0.068
H5 0.579 1.836 -0.025
H6 0.086 0.899 1.394
H7 -1.801 1.417 -0.171
H8 -0.994 0.512 -1.440
H9 -2.769 -0.868 -0.342
H10 -1.181 -1.586 -0.057
H11 -1.977 -0.665 1.223

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52202.55691.79921.08761.08882.11532.14293.49432.84232.8100
C21.52201.52682.76232.16692.16801.09451.09212.16612.17092.1697
C32.55691.52683.28183.49642.78312.15692.16341.09041.08931.0919
Cl41.79922.76233.28182.35052.35513.69942.92984.25812.90723.6748
H51.08762.16693.49642.35051.77052.42072.49584.31463.84803.7871
H61.08882.16802.78312.35511.77052.50663.05793.77993.14412.5947
H72.11531.09452.15693.69942.42072.50661.75592.48773.06872.5118
H82.14291.09212.16342.92982.49583.05791.75592.50192.51963.0727
H93.49432.16611.09044.25814.31463.77992.48772.50191.76521.7652
H102.84232.17091.08932.90723.84803.14413.06872.51961.76521.7658
H112.81002.16971.09193.67483.78712.59472.51183.07271.76521.7658

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 114.003 C1 C2 H7 106.749
C1 C2 H8 109.015 C2 C1 Cl4 112.287
C2 C1 H5 111.179 C2 C1 H6 111.197
C2 C3 H9 110.611 C2 C3 H10 111.058
C2 C3 H11 110.807 C3 C2 H7 109.640
C3 C2 H8 110.295 Cl4 C1 H5 106.392
Cl4 C1 H6 106.668 H5 C1 H6 108.878
H7 C2 H8 106.842 H9 C3 H10 108.169
H9 C3 H11 107.975 H10 C3 H11 108.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability