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All results from a given calculation for C3H5Cl3 (Propane, 1,2,3-trichloro-)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
1 2 no    

Conformer 1 (CS)

Jump to S1C2
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-1495.936623
Energy at 298.15K 
HF Energy-1495.069109
Nuclear repulsion energy425.785372
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 MP2/TZVP
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' 3225 3057 2.31      
2 A' 3175 3009 2.88      
3 A' 3144 2980 13.70      
4 A' 1505 1427 4.94      
5 A' 1397 1324 22.17      
6 A' 1311 1243 1.39      
7 A' 1262 1197 25.80      
8 A' 1082 1026 1.57      
9 A' 900 853 10.16      
10 A' 853 808 0.75      
11 A' 758 719 86.98      
12 A' 401 380 0.32      
13 A' 349 331 0.22      
14 A' 174 165 6.17      
15 A' 124 117 2.03      
16 A" 3222 3054 0.81      
17 A" 3144 2980 0.11      
18 A" 1485 1408 6.84      
19 A" 1419 1345 0.02      
20 A" 1342 1272 1.37      
21 A" 1197 1134 0.98      
22 A" 1157 1097 0.00      
23 A" 889 843 2.98      
24 A" 788 747 10.33      
25 A" 257 244 10.32      
26 A" 254 241 0.86      
27 A" 34i 32i 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 17389.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 16483.4 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 MP2/TZVP
ABC
0.06390 0.04324 0.02664

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.453 0.693 0.000
C2 -0.184 0.219 1.329
C3 -0.184 0.219 -1.329
Cl4 0.353 2.448 0.000
Cl5 -0.184 -1.508 -1.637
Cl6 -0.184 -1.508 1.637
H7 1.494 0.377 0.000
H8 0.349 0.683 -2.148
H9 0.349 0.683 2.148
H10 -1.230 0.561 -1.348
H11 -1.230 0.561 1.348

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 Cl6 H7 H8 H9 H10 H11
C11.54801.54801.75782.81612.81611.08802.15052.15052.16052.1605
C21.54802.65802.65003.43211.75482.14613.54801.08142.89461.1008
C31.54802.65802.65001.75483.43212.14611.08143.54801.10082.8946
Cl41.75782.65002.65004.31524.31522.36472.78012.78012.80832.8083
Cl52.81613.43211.75484.31523.27323.00792.31254.40562.33643.7795
Cl62.81611.75483.43214.31523.27323.00794.40562.31253.77952.3364
H71.08802.14612.14612.36473.00793.00792.45342.45343.04503.0450
H82.15053.54801.08142.78012.31254.40562.45344.29601.77413.8381
H92.15051.08143.54802.78014.40562.31252.45344.29603.83811.7741
H102.16052.89461.10082.80832.33643.77953.04501.77413.83812.6964
H112.16051.10082.89462.80833.77952.33643.04503.83811.77412.6964

picture of Propane, 1,2,3-trichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl6 116.868 C1 C2 H9 108.440
C1 C2 H11 108.120 C1 C3 Cl5 116.868
C1 C3 H8 108.440 C1 C3 H10 108.120
C2 C1 C3 118.306 C2 C1 Cl4 106.397
C2 C1 H7 107.731 C3 C1 Cl4 106.397
C3 C1 H7 107.731 Cl4 C1 H7 110.157
Cl5 C3 H8 106.832 Cl5 C3 H10 107.593
Cl6 C2 H9 106.832 Cl6 C2 H11 107.593
H8 C3 H10 108.772 H9 C2 H11 108.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-1495.936722
Energy at 298.15K 
HF Energy-1495.069038
Nuclear repulsion energy426.151298
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 MP2/TZVP
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 3227 3058 1.59      
2 A 3222 3054 1.53      
3 A 3177 3011 2.25      
4 A 3145 2981 1.29      
5 A 3144 2980 12.61      
6 A 1505 1427 5.04      
7 A 1488 1410 7.30      
8 A 1414 1340 0.23      
9 A 1392 1320 19.61      
10 A 1338 1268 3.14      
11 A 1302 1235 0.51      
12 A 1267 1201 27.25      
13 A 1194 1132 0.90      
14 A 1153 1093 0.80      
15 A 1078 1022 2.04      
16 A 908 860 2.79      
17 A 899 852 8.70      
18 A 841 797 1.50      
19 A 789 748 10.92      
20 A 758 719 84.91      
21 A 405 384 0.96      
22 A 348 330 0.26      
23 A 262 248 10.19      
24 A 255 241 0.35      
25 A 170 161 5.44      
26 A 115 109 2.33      
27 A 49 46 2.18      

Unscaled Zero Point Vibrational Energy (zpe) 17421.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 16513.5 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 MP2/TZVP
ABC
0.06343 0.04356 0.02677

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.688 -0.019 -0.291
C2 0.111 -1.203 0.462
C3 0.269 1.344 0.212
Cl4 2.488 -0.075 -0.074
Cl5 -1.483 1.646 -0.030
Cl6 -1.533 -1.636 -0.114
H7 0.490 -0.115 -1.355
H8 0.806 2.116 -0.330
H9 0.735 -2.075 0.302
H10 0.475 1.428 1.276
H11 0.048 -0.984 1.525

Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 Cl6 H7 H8 H9 H10 H11
C11.51621.51221.81462.74802.75181.08672.13852.14022.14362.1533
C21.51622.56382.68483.30101.79482.15103.48131.08422.77751.0874
C31.51222.56382.64931.79463.49752.15321.08483.45191.08702.6817
Cl41.81462.68482.64934.32824.31322.37362.77382.68642.85203.0558
Cl52.74803.30101.79464.32823.28272.95852.35594.34432.36383.4169
Cl62.75181.79483.49754.31323.28272.81854.42572.34683.91762.3684
H71.08672.15102.15322.37362.95852.81852.47562.57813.05063.0406
H82.13853.48131.08482.77382.35594.42572.47564.23871.77833.6906
H92.14021.08423.45192.68644.34432.34682.57814.23873.64501.7772
H102.14362.77751.08702.85202.36383.91763.05061.77833.64502.4615
H112.15331.08742.68173.05583.41692.36843.04063.69061.77722.4615

picture of Propane, 1,2,3-trichloro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl6 112.154 C1 C2 H9 109.663
C1 C2 H11 110.513 C1 C3 Cl5 112.124
C1 C3 H8 109.769 C1 C3 H10 110.041
C2 C1 C3 115.688 C2 C1 Cl4 107.088
C2 C1 H7 110.376 C3 C1 Cl4 105.204
C3 C1 H7 110.828 Cl4 C1 H7 107.114
Cl5 C3 H8 107.220 Cl5 C3 H10 107.690
Cl6 C2 H9 106.580 Cl6 C2 H11 107.986
H8 C3 H10 109.930 H9 C2 H11 109.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability