return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/3-21G*

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 CISD/3-21G*
 hartrees
Energy at 0K-574.836459
Energy at 298.15K-574.844221
Nuclear repulsion energy157.298922
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 CISD/3-21G*
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' 3183 2974 28.23      
2 A' 3173 2965 13.35      
3 A' 3140 2934 6.13      
4 A' 3112 2908 17.15      
5 A' 1619 1512 8.32      
6 A' 1607 1501 2.30      
7 A' 1595 1490 3.09      
8 A' 1517 1418 7.41      
9 A' 1451 1356 6.49      
10 A' 1375 1285 19.06      
11 A' 1169 1092 4.06      
12 A' 1038 970 2.64      
13 A' 924 863 9.14      
14 A' 746 697 39.07      
15 A' 374 350 4.02      
16 A' 249 233 1.94      
17 A" 3233 3021 13.72      
18 A" 3187 2978 24.64      
19 A" 3164 2957 4.26      
20 A" 1616 1510 9.12      
21 A" 1409 1316 0.01      
22 A" 1334 1246 0.13      
23 A" 1172 1095 1.27      
24 A" 933 872 0.13      
25 A" 792 740 4.78      
26 A" 245 229 0.03      
27 A" 124 116 1.69      

Unscaled Zero Point Vibrational Energy (zpe) 21739.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 20313.4 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 CISD/3-21G*
ABC
0.85169 0.07777 0.07424

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.597 0.000
C2 0.908 -0.641 0.000
C3 2.399 -0.220 0.000
Cl4 -1.755 0.118 0.000
H5 0.159 1.203 0.889
H6 0.159 1.203 -0.889
H7 0.688 -1.245 -0.882
H8 0.688 -1.245 0.882
H9 3.043 -1.101 0.000
H10 2.631 0.375 -0.887
H11 2.631 0.375 0.887

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.53552.53391.81941.08761.08762.15522.15523.48492.78552.7855
C21.53551.54862.76972.17972.17971.09191.09192.18362.18812.1881
C32.53391.54864.16762.79822.79822.18112.18111.09211.09311.0931
Cl41.81942.76974.16762.37312.37312.93332.93334.95074.48264.4826
H51.08762.17972.79822.37311.77883.06752.50403.79693.15462.6070
H61.08762.17972.79822.37311.77882.50403.06753.79692.60703.1546
H72.15521.09192.18112.93333.06752.50401.76482.51922.53053.0876
H82.15521.09192.18112.93332.50403.06751.76482.51923.08762.5305
H93.48492.18361.09214.95073.79693.79692.51922.51921.77121.7712
H102.78552.18811.09314.48263.15462.60702.53053.08761.77121.7737
H112.78552.18811.09314.48262.60703.15463.08762.53051.77121.7737

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 110.488 C1 C2 H7 109.055
C1 C2 H8 109.055 C2 C1 Cl4 111.004
C2 C1 H5 111.244 C2 C1 H6 111.244
C2 C3 H9 110.372 C2 C3 H10 110.663
C2 C3 H11 110.663 C3 C2 H7 110.181
C3 C2 H8 110.181 Cl4 C1 H5 106.714
Cl4 C1 H6 106.714 H5 C1 H6 109.724
H7 C2 H8 107.825 H9 C3 H10 108.306
H9 C3 H11 108.306 H10 C3 H11 108.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-574.836371
Energy at 298.15K-574.844258
Nuclear repulsion energy161.577917
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 CISD/3-21G*
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 3231 3019 9.10      
2 A 3199 2989 20.31      
3 A 3182 2973 37.61      
4 A 3174 2966 7.76      
5 A 3159 2952 2.43      
6 A 3118 2913 10.34      
7 A 3113 2909 20.13      
8 A 1621 1515 7.85      
9 A 1615 1509 6.63      
10 A 1593 1489 7.86      
11 A 1590 1485 3.07      
12 A 1518 1419 7.77      
13 A 1461 1365 2.20      
14 A 1424 1331 22.84      
15 A 1365 1275 3.85      
16 A 1315 1229 0.32      
17 A 1177 1099 0.27      
18 A 1149 1074 1.52      
19 A 1069 999 2.00      
20 A 950 888 4.03      
21 A 876 818 11.53      
22 A 842 787 14.77      
23 A 661 618 23.90      
24 A 446 416 1.58      
25 A 308 288 0.79      
26 A 231 216 1.02      
27 A 142 133 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 21764.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 20336.4 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 CISD/3-21G*
ABC
0.38761 0.10916 0.09380

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.179 0.896 0.320
C2 -1.154 0.571 -0.372
C3 -1.797 -0.733 0.151
Cl4 1.451 -0.348 -0.070
H5 0.577 1.851 -0.013
H6 0.070 0.899 1.403
H7 -1.828 1.414 -0.189
H8 -0.988 0.504 -1.449
H9 -2.747 -0.917 -0.355
H10 -1.136 -1.581 -0.028
H11 -1.986 -0.660 1.226

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.53652.56621.82171.08731.08792.13462.15573.50812.82642.8157
C21.53651.54462.77852.18312.18051.09531.09222.18032.17942.1814
C32.56621.54463.27823.51312.77762.17362.17831.09221.09081.0934
Cl41.82172.77853.27822.36732.37293.72472.92894.24632.86623.6864
H51.08732.18313.51312.36731.77982.45152.51594.34003.83673.7962
H61.08792.18052.77762.37291.77982.53043.06763.78493.10732.5865
H72.13461.09532.17363.72472.45152.53041.76702.51133.07872.5152
H82.15571.09222.17832.92892.51593.06761.76702.51262.52793.0831
H93.50812.18031.09224.24634.34003.78492.51132.51261.77311.7727
H102.82642.17941.09082.86623.83673.10733.07872.52791.77311.7734
H112.81572.18141.09343.68643.79622.58652.51523.08311.77271.7734

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 112.798 C1 C2 H7 107.215
C1 C2 H8 109.015 C2 C1 Cl4 111.379
C2 C1 H5 111.467 C2 C1 H6 111.226
C2 C3 H9 110.385 C2 C3 H10 110.394
C2 C3 H11 110.399 C3 C2 H7 109.670
C3 C2 H8 110.223 Cl4 C1 H5 106.173
Cl4 C1 H6 106.544 H5 C1 H6 109.818
H7 C2 H8 107.754 H9 C3 H10 108.633
H9 C3 H11 108.407 H10 C3 H11 108.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability