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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Chair 1A1g
1 2 no twist boat 1A

Conformer 1 (Chair)

Jump to S1C2
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-235.128766
Energy at 298.15K-235.143419
HF Energy-234.227198
Nuclear repulsion energy256.725820
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=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1g 3155 2964 0.00      
2 A1g 3097 2909 0.00      
3 A1g 1547 1453 0.00      
4 A1g 1211 1137 0.00      
5 A1g 835 784 0.00      
6 A1g 393 369 0.00      
7 A1u 1409 1323 0.00      
8 A1u 1158 1088 0.00      
9 A1u 1144 1075 0.00      
10 A2g 1374 1290 0.00      
11 A2g 1089 1023 0.00      
12 A2u 3168 2975 126.11      
13 A2u 3098 2909 71.40      
14 A2u 1533 1440 15.49      
15 A2u 1063 999 2.24      
16 A2u 529 496 0.18      
17 Eg 3161 2969 0.00      
17 Eg 3161 2969 0.00      
18 Eg 3097 2909 0.00      
18 Eg 3097 2909 0.00      
19 Eg 1522 1429 0.00      
19 Eg 1522 1429 0.00      
20 Eg 1417 1331 0.00      
20 Eg 1417 1331 0.00      
21 Eg 1321 1241 0.00      
21 Eg 1321 1241 0.00      
22 Eg 1073 1007 0.00      
22 Eg 1073 1007 0.00      
23 Eg 812 763 0.00      
23 Eg 812 763 0.00      
24 Eg 432 405 0.00      
24 Eg 432 405 0.00      
25 Eu 3155 2963 84.39      
25 Eu 3155 2963 84.39      
26 Eu 3095 2907 50.94      
26 Eu 3095 2907 50.94      
27 Eu 1528 1436 5.00      
27 Eu 1528 1436 5.00      
28 Eu 1417 1331 0.27      
28 Eu 1417 1331 0.27      
29 Eu 1310 1230 1.98      
29 Eu 1310 1230 1.98      
30 Eu 938 881 1.36      
30 Eu 938 881 1.36      
31 Eu 898 844 2.33      
31 Eu 898 844 2.33      
32 Eu 240 226 0.00      
32 Eu 240 226 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 38317.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 35987.9 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 MP2=FULL/6-31+G**
ABC
0.14487 0.14487 0.08284

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -1.455 0.232
C2 -1.260 0.727 0.232
C3 1.260 0.727 0.232
C4 0.000 1.455 -0.232
C5 -1.260 -0.727 -0.232
C6 1.260 -0.727 -0.232
H7 0.000 -1.509 1.326
H8 -1.307 0.754 1.326
H9 1.307 0.754 1.326
H10 0.000 1.509 -1.326
H11 -1.307 -0.754 -1.326
H12 1.307 -0.754 -1.326
H13 0.000 -2.484 -0.134
H14 -2.151 1.242 -0.134
H15 2.151 1.242 -0.134
H16 0.000 2.484 0.134
H17 -2.151 -1.242 0.134
H18 2.151 -1.242 0.134

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C12.52002.52002.94671.52731.52731.09462.78992.78993.34822.15062.15061.09193.46893.46893.93992.16382.1638
C22.52002.52001.52731.52732.94672.78991.09462.78992.15062.15063.34823.46891.09193.46892.16382.16383.9399
C32.52002.52001.52732.94671.52732.78992.78991.09462.15063.34822.15063.46893.46891.09192.16383.93992.1638
C42.94671.52731.52732.52002.52003.34822.15062.15061.09462.78992.78993.93992.16382.16381.09193.46893.4689
C51.52731.52732.94672.52002.52002.15062.15063.34822.78991.09462.78992.16382.16383.93993.46891.09193.4689
C61.52732.94671.52732.52002.52002.15063.34822.15062.78992.78991.09462.16383.93992.16383.46893.46891.0919
H71.09462.78992.78993.34822.15062.15062.61332.61334.01683.05043.05041.75503.78453.78454.16662.47362.4736
H82.78991.09462.78992.15062.15063.34822.61332.61333.05043.05044.01683.78451.75503.78452.47362.47364.1666
H92.78992.78991.09462.15063.34822.15062.61332.61333.05044.01683.05043.78453.78451.75502.47364.16662.4736
H103.34822.15062.15061.09462.78992.78994.01683.05043.05042.61332.61334.16662.47362.47361.75503.78453.7845
H112.15062.15063.34822.78991.09462.78993.05043.05044.01682.61332.61332.47362.47364.16663.78451.75503.7845
H122.15063.34822.15062.78992.78991.09463.05044.01683.05042.61332.61332.47364.16662.47363.78453.78451.7550
H131.09193.46893.46893.93992.16382.16381.75503.78453.78454.16662.47362.47364.30204.30204.97472.49812.4981
H143.46891.09193.46892.16382.16383.93993.78451.75503.78452.47362.47364.16664.30204.30202.49812.49814.9747
H153.46893.46891.09192.16383.93992.16383.78453.78451.75502.47364.16662.47364.30204.30202.49814.97472.4981
H163.93992.16382.16381.09193.46893.46894.16662.47362.47361.75503.78453.78454.97472.49812.49814.30204.3020
H172.16382.16383.93993.46891.09193.46892.47362.47364.16663.78451.75503.78452.49812.49814.97474.30204.3020
H182.16383.93992.16383.46893.46891.09192.47364.16662.47363.78453.78451.75502.49814.97472.49814.30204.3020

picture of Cyclohexane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 C2 111.176 C1 C5 H11 109.100
C1 C5 H17 110.294 C1 C6 C3 111.176
C1 C6 H12 109.100 C1 C6 H18 110.294
C2 C4 C3 111.176 C2 C4 H10 109.100
C2 C4 H16 110.294 C2 C5 H11 109.100
C2 C5 H17 110.294 C3 C4 H10 109.100
C3 C4 H16 110.294 C3 C6 H12 109.100
C3 C6 H18 110.294 C4 C2 C5 111.176
C4 C2 H8 109.100 C4 C2 H14 110.294
C4 C3 C6 111.176 C4 C3 H9 109.100
C4 C3 H15 110.294 C5 C1 C6 111.176
C5 C1 H7 109.100 C5 C1 H13 110.294
C5 C2 H8 109.100 C5 C2 H14 110.294
C6 C1 H7 109.100 C6 C1 H13 110.294
C6 C3 H9 109.100 C6 C3 H15 110.294
H7 C1 H13 106.761 H8 C2 H14 106.761
H9 C3 H15 106.761 H10 C4 H16 106.761
H11 C5 H17 106.761 H12 C6 H18 106.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-235.118453
Energy at 298.15K-235.132890
Nuclear repulsion energy257.198588
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=FULL/6-31+G**
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 2990 100.79      
2 A 3169 2976 0.00      
3 A 3156 2965 6.22      
4 A 3118 2929 0.00      
5 A 3114 2925 64.22      
6 A 3108 2919 0.00      
7 A 1560 1465 0.00      
8 A 1545 1451 11.54      
9 A 1523 1431 0.00      
10 A 1418 1332 0.00      
11 A 1392 1307 0.09      
12 A 1362 1279 0.39      
13 A 1319 1239 0.00      
14 A 1293 1214 0.00      
15 A 1279 1201 0.37      
16 A 1090 1024 0.58      
17 A 1067 1002 0.00      
18 A 962 904 0.00      
19 A 923 867 0.00      
20 A 839 788 0.00      
21 A 801 752 1.37      
22 A 471 442 0.00      
23 A 436 410 0.09      
24 A 294 276 0.00      
25 A 140 131 0.05      
26 B 3177 2984 54.25      
27 B 3168 2976 46.26      
28 B 3156 2964 34.09      
29 B 3117 2928 70.55      
30 B 3105 2916 43.20      
31 B 3105 2916 21.05      
32 B 1539 1446 4.37      
33 B 1534 1441 3.37      
34 B 1525 1432 0.36      
35 B 1410 1324 0.82      
36 B 1409 1323 0.07      
37 B 1405 1319 0.66      
38 B 1330 1249 1.95      
39 B 1202 1129 2.00      
40 B 1168 1097 0.01      
41 B 1153 1083 0.01      
42 B 1127 1058 0.00      
43 B 1041 977 1.47      
44 B 905 850 1.97      
45 B 898 844 1.06      
46 B 778 731 1.35      
47 B 556 522 0.35      
48 B 239 225 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 38303.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 35974.7 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=FULL/6-31+G**
ABC
0.14824 0.14026 0.08616

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.211 -0.652 0.395
C2 0.000 1.515 -0.000
C3 1.211 -0.652 -0.395
C4 1.211 0.652 0.395
C5 -0.000 -1.515 -0.000
C6 -1.211 0.652 -0.395
H7 -1.173 -0.417 1.462
H8 -0.270 2.169 0.832
H9 2.136 -1.207 -0.235
H10 1.173 0.417 1.462
H11 0.270 -2.169 0.832
H12 -2.136 1.207 -0.235
H13 -2.136 -1.207 0.236
H14 0.271 2.168 -0.833
H15 1.173 -0.417 -1.462
H16 2.136 1.207 0.236
H17 -0.271 -2.168 -0.833
H18 -1.173 0.417 -1.462

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C12.51412.54702.75041.53831.52551.09303.00543.45072.82202.16402.17081.09103.41423.03093.83212.16542.1436
C22.51412.51401.53833.03041.53832.69231.09203.46852.17213.78622.17123.46861.09202.69232.17123.78602.1721
C32.54702.51401.52551.53832.75053.03073.41431.09102.14362.16543.83223.45083.00511.09302.17082.16402.8222
C42.75041.53831.52552.51412.54702.82202.16402.17081.09303.00543.45073.83212.16542.14361.09103.41423.0309
C51.53833.03041.53832.51412.51402.17213.78622.17122.69231.09203.46852.17123.78602.17213.46861.09202.6923
C61.52551.53832.75052.54702.51402.14362.16543.83223.03073.41431.09102.17082.16402.82223.45083.00511.0930
H71.09302.69233.03072.82202.17212.14362.81043.80202.48992.35492.53941.74823.74623.74873.88513.02393.0408
H83.00541.09203.41432.16403.78622.16542.81044.28102.35494.37062.35493.90291.75043.74612.65944.64523.0239
H93.45073.46851.09102.17082.17123.83223.80204.28102.53942.35494.90764.29853.90271.74822.45982.65953.8854
H102.82202.17212.14361.09302.69233.03072.48992.35492.53942.81043.80203.88513.02393.04081.74823.74623.7487
H112.16403.78622.16543.00541.09203.41432.35494.37062.35492.81044.28102.65944.64523.02393.90291.75043.7461
H122.17082.17123.83223.45073.46851.09102.53942.35494.90763.80204.28102.45982.65953.88544.29853.90271.7482
H131.09103.46863.45083.83212.17122.17081.74823.90294.29853.88512.65942.45984.28103.80224.90762.35492.5394
H143.41421.09203.00512.16543.78602.16403.74621.75043.90273.02394.64522.65954.28102.81002.35494.37002.3548
H153.03092.69231.09302.14362.17212.82223.74873.74611.74823.04083.02393.88543.80222.81002.53942.35482.4902
H163.83212.17122.17081.09103.46863.45083.88512.65942.45981.74823.90294.29854.90762.35492.53944.28103.8022
H172.16543.78602.16403.41421.09203.00513.02394.64522.65953.74621.75043.90272.35494.37002.35484.28102.8100
H182.14362.17212.82223.03092.69231.09303.04083.02393.88543.74873.74611.74822.53942.35482.49023.80222.8100

picture of Cyclohexane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 C2 55.882 C1 C5 H11 109.546
C1 C5 H17 109.656 C1 C6 C3 66.061
C1 C6 H12 111.042 C1 C6 H18 108.776
C2 C4 C3 110.280 C2 C4 H10 110.133
C2 C4 H16 110.176 C2 C5 H11 126.743
C2 C5 H17 126.723 C3 C4 H10 108.777
C3 C4 H16 111.042 C3 C6 H12 171.180
C3 C6 H18 82.401 C4 C2 C5 55.882
C4 C2 H8 109.546 C4 C2 H14 109.656
C4 C3 C6 66.061 C4 C3 H9 111.042
C4 C3 H15 108.776 C5 C1 C6 110.280
C5 C1 H7 110.133 C5 C1 H13 110.176
C5 C2 H8 126.743 C5 C2 H14 126.723
C6 C1 H7 108.777 C6 C1 H13 111.042
C6 C3 H9 171.180 C6 C3 H15 82.401
H7 C1 H13 106.350 H8 C2 H14 106.533
H9 C3 H15 106.350 H10 C4 H16 106.350
H11 C5 H17 106.533 H12 C6 H18 106.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability