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: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-577.738057
Energy at 298.15K-577.745799
HF Energy-577.165856
Nuclear repulsion energy158.455876
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/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' 3161 2992 26.12      
2 A' 3123 2956 23.99      
3 A' 3093 2928 10.51      
4 A' 3076 2911 19.11      
5 A' 1564 1480 6.12      
6 A' 1548 1466 0.83      
7 A' 1545 1462 2.52      
8 A' 1472 1393 1.84      
9 A' 1437 1361 12.95      
10 A' 1342 1270 19.39      
11 A' 1158 1096 0.71      
12 A' 1088 1030 1.68      
13 A' 942 892 11.73      
14 A' 795 752 27.74      
15 A' 378 357 2.12      
16 A' 245 232 2.00      
17 A" 3184 3014 23.20      
18 A" 3154 2986 29.72      
19 A" 3132 2965 0.32      
20 A" 1553 1470 8.11      
21 A" 1360 1287 0.04      
22 A" 1295 1226 0.39      
23 A" 1148 1087 1.19      
24 A" 901 853 0.09      
25 A" 771 729 3.06      
26 A" 244 231 0.01      
27 A" 125 118 1.54      

Unscaled Zero Point Vibrational Energy (zpe) 21417.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 20271.4 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 CCD/6-31G*
ABC
0.86427 0.07907 0.07552

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.579 0.000
C2 0.891 -0.654 0.000
C3 2.378 -0.285 0.000
Cl4 -1.741 0.169 0.000
H5 0.195 1.192 0.884
H6 0.195 1.192 -0.884
H7 0.651 -1.266 -0.878
H8 0.651 -1.266 0.878
H9 3.009 -1.180 0.000
H10 2.644 0.306 -0.885
H11 2.644 0.306 0.885

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52162.53011.78901.09371.09372.14472.14473.48532.80172.8017
C21.52161.53212.75842.16242.16241.09721.09722.18182.18592.1859
C32.53011.53214.14442.78012.78012.17202.17201.09531.09681.0968
Cl41.78902.75844.14442.36202.36202.92482.92484.93804.47624.4762
H51.09372.16242.78012.36201.76863.05922.50023.78513.14872.6046
H61.09372.16242.78012.36201.76862.50023.05923.78512.60463.1487
H72.14471.09722.17202.92483.05922.50021.75692.51742.53863.0910
H82.14471.09722.17202.92482.50023.05921.75692.51743.09102.5386
H93.48532.18181.09534.93803.78513.78512.51742.51741.76781.7678
H102.80172.18591.09684.47623.14872.60462.53863.09101.76781.7698
H112.80172.18591.09684.47622.60463.14873.09102.53861.76781.7698

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 111.901 C1 C2 H7 108.887
C1 C2 H8 108.887 C2 C1 Cl4 112.608
C2 C1 H5 110.487 C2 C1 H6 110.487
C2 C3 H9 111.189 C2 C3 H10 111.434
C2 C3 H11 111.434 C3 C2 H7 110.305
C3 C2 H8 110.305 Cl4 C1 H5 107.585
Cl4 C1 H6 107.585 H5 C1 H6 107.911
H7 C2 H8 106.386 H9 C3 H10 107.499
H9 C3 H11 107.499 H10 C3 H11 107.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-577.737794
Energy at 298.15K-577.745646
Nuclear repulsion energy162.368993
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/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 3186 3016 14.41      
2 A 3175 3005 20.43      
3 A 3157 2988 32.79      
4 A 3130 2962 24.87      
5 A 3119 2952 3.81      
6 A 3081 2917 16.72      
7 A 3072 2908 21.13      
8 A 1560 1477 6.52      
9 A 1554 1471 6.02      
10 A 1538 1456 1.76      
11 A 1538 1455 6.42      
12 A 1476 1397 6.54      
13 A 1433 1356 0.34      
14 A 1394 1320 31.46      
15 A 1331 1260 1.30      
16 A 1283 1214 0.58      
17 A 1156 1094 0.40      
18 A 1129 1069 1.34      
19 A 1094 1035 2.17      
20 A 935 885 7.35      
21 A 897 849 4.40      
22 A 825 781 15.86      
23 A 703 666 12.98      
24 A 437 414 1.12      
25 A 305 289 0.53      
26 A 227 215 0.97      
27 A 138 131 0.90      

Unscaled Zero Point Vibrational Energy (zpe) 21435.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 20288.9 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/6-31G*
ABC
0.39771 0.10941 0.09433

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.189 0.877 0.311
C2 -1.141 0.564 -0.360
C3 -1.806 -0.715 0.146
Cl4 1.448 -0.348 -0.069
H5 0.582 1.840 -0.023
H6 0.087 0.897 1.400
H7 -1.801 1.424 -0.173
H8 -0.990 0.512 -1.446
H9 -2.775 -0.866 -0.344
H10 -1.182 -1.591 -0.058
H11 -1.979 -0.664 1.228

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52242.55751.79631.09301.09402.12042.14733.49992.84672.8137
C21.52241.52772.76012.17092.17191.09991.09732.17112.17662.1756
C32.55751.52773.28123.50172.78492.16252.16831.09581.09471.0973
Cl41.79632.76013.28122.35312.35743.70202.92894.26272.90833.6775
H51.09302.17093.50172.35311.77742.42462.50294.32403.85823.7946
H61.09402.17192.78492.35741.77742.51393.06733.78683.15032.5955
H72.12041.09992.16253.70202.42462.51391.76312.49403.08002.5211
H82.14731.09732.16832.92892.50293.06731.76312.50872.52653.0835
H93.49992.17111.09584.26274.32403.78682.49402.50871.77341.7733
H102.84672.17661.09472.90833.85823.15033.08002.52651.77341.7741
H112.81372.17561.09733.67753.79462.59552.52113.08351.77331.7741

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 113.964 C1 C2 H7 106.817
C1 C2 H8 109.025 C2 C1 Cl4 112.280
C2 C1 H5 111.151 C2 C1 H6 111.170
C2 C3 H9 110.619 C2 C3 H10 111.120
C2 C3 H11 110.884 C3 C2 H7 109.702
C3 C2 H8 110.301 Cl4 C1 H5 106.510
Cl4 C1 H6 106.767 H5 C1 H6 108.729
H7 C2 H8 106.731 H9 C3 H10 108.108
H9 C3 H11 107.920 H10 C3 H11 108.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability