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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-577.796149
Energy at 298.15K-577.803911
Nuclear repulsion energy158.733473
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' 3208 3008 28.58      
2 A' 3162 2964 26.95      
3 A' 3135 2939 11.03      
4 A' 3116 2922 20.68      
5 A' 1572 1474 3.86      
6 A' 1556 1459 0.12      
7 A' 1552 1455 2.38      
8 A' 1478 1385 0.54      
9 A' 1444 1354 11.23      
10 A' 1347 1263 24.93      
11 A' 1160 1088 0.25      
12 A' 1090 1022 1.53      
13 A' 944 885 10.16      
14 A' 795 746 27.23      
15 A' 377 354 1.99      
16 A' 244 229 1.96      
17 A" 3227 3026 28.18      
18 A" 3200 3000 30.98      
19 A" 3178 2980 0.38      
20 A" 1562 1464 6.03      
21 A" 1367 1282 0.02      
22 A" 1301 1220 0.49      
23 A" 1149 1078 0.91      
24 A" 901 845 0.05      
25 A" 770 722 1.92      
26 A" 246 230 0.01      
27 A" 126 118 1.44      

Unscaled Zero Point Vibrational Energy (zpe) 21603.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 20255.0 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 CCD/6-31G**
ABC
0.87051 0.07919 0.07564

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 0.585 0.000
C2 0.893 -0.644 0.000
C3 2.371 -0.256 0.000
Cl4 -1.736 0.146 0.000
H5 0.174 1.196 0.883
H6 0.174 1.196 -0.883
H7 0.664 -1.252 -0.877
H8 0.664 -1.252 0.877
H9 3.003 -1.143 0.000
H10 2.623 0.334 -0.882
H11 2.623 0.334 0.882

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.51992.51611.79091.08801.08802.14092.14093.46502.77862.7786
C21.51991.52822.74572.16432.16431.09101.09102.16792.17422.1742
C32.51611.52824.12712.77752.77752.16272.16271.08931.09081.0908
Cl41.79092.74574.12712.35252.35252.91202.91204.91144.45154.4515
H51.08802.16432.77752.35251.76663.05432.49633.77543.13912.5956
H61.08802.16432.77752.35251.76662.49633.05433.77542.59563.1391
H72.14091.09102.16272.91203.05432.49631.75322.50082.52103.0739
H82.14091.09102.16272.91202.49633.05431.75322.50083.07392.5210
H93.46502.16791.08934.91143.77543.77542.50082.50081.76251.7625
H102.77862.17421.09084.45153.13912.59562.52103.07391.76251.7644
H112.77862.17421.09084.45152.59563.13913.07392.52101.76251.7644

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 111.274 C1 C2 H7 109.057
C1 C2 H8 109.057 C2 C1 Cl4 111.796
C2 C1 H5 111.096 C2 C1 H6 111.096
C2 C3 H9 110.715 C2 C3 H10 111.135
C2 C3 H11 111.135 C3 C2 H7 110.206
C3 C2 H8 110.206 Cl4 C1 H5 107.055
Cl4 C1 H6 107.055 H5 C1 H6 108.546
H7 C2 H8 106.929 H9 C3 H10 107.885
H9 C3 H11 107.885 H10 C3 H11 107.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (gauche)

Jump to S1C1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-577.795871
Energy at 298.15K-577.803741
Nuclear repulsion energy162.695410
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 3228 3027 17.10      
2 A 3220 3019 23.03      
3 A 3203 3003 35.41      
4 A 3172 2974 23.19      
5 A 3160 2963 8.90      
6 A 3122 2927 17.30      
7 A 3115 2921 23.77      
8 A 1570 1472 4.25      
9 A 1563 1465 4.31      
10 A 1546 1450 3.49      
11 A 1543 1446 2.83      
12 A 1482 1389 4.41      
13 A 1439 1349 0.86      
14 A 1401 1313 34.60      
15 A 1337 1254 1.96      
16 A 1288 1207 0.57      
17 A 1157 1085 0.45      
18 A 1132 1061 0.99      
19 A 1095 1026 2.31      
20 A 936 878 6.20      
21 A 899 842 3.84      
22 A 825 773 13.44      
23 A 706 662 12.98      
24 A 436 408 1.09      
25 A 305 286 0.43      
26 A 227 213 0.94      
27 A 138 130 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 21621.3 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 20272.1 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 CCD/6-31G**
ABC
0.39951 0.10968 0.09456

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 0.875 0.310
C2 -1.141 0.564 -0.359
C3 -1.804 -0.715 0.145
Cl4 1.446 -0.347 -0.068
H5 0.578 1.834 -0.023
H6 0.086 0.897 1.394
H7 -1.797 1.418 -0.171
H8 -0.992 0.512 -1.439
H9 -2.768 -0.864 -0.341
H10 -1.183 -1.585 -0.059
H11 -1.974 -0.664 1.222

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52112.55501.79381.08711.08832.11442.14173.49152.84102.8071
C21.52111.52592.75792.16412.16541.09381.09142.16442.17002.1683
C32.55501.52593.27793.49302.78002.15592.16221.08951.08861.0911
Cl41.79382.75793.27792.34782.35213.69392.92594.25422.90593.6691
H51.08712.16413.49302.34781.76822.41632.49394.31013.84633.7822
H61.08832.16542.78002.35211.76822.50313.05523.77523.14302.5905
H72.11441.09382.15593.69392.41632.50311.75452.48543.06732.5110
H82.14171.09142.16222.92592.49393.05521.75452.50082.51813.0707
H93.49152.16441.08954.25424.31013.77522.48542.50081.76401.7639
H102.84102.17001.08862.90593.84633.14303.06732.51811.76401.7646
H112.80712.16831.09113.66913.78222.59052.51103.07071.76391.7646

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 106.780
C1 C2 H8 109.015 C2 C1 Cl4 112.345
C2 C1 H5 111.044 C2 C1 H6 111.075
C2 C3 H9 110.592 C2 C3 H10 111.091
C2 C3 H11 110.798 C3 C2 H7 109.664
C3 C2 H8 110.300 Cl4 C1 H5 106.578
Cl4 C1 H6 106.832 H5 C1 H6 108.743
H7 C2 H8 106.822 H9 C3 H10 108.170
H9 C3 H11 107.974 H10 C3 H11 108.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability