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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Anti 1Ag
1 2 no Gauche 1A

Conformer 1 (Anti)

Jump to S1C2
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-158.036760
Energy at 298.15K-158.047438
HF Energy-157.339449
Nuclear repulsion energy130.717074
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 115 109 0.00      
Au 231 219 0.00      
Bu 259 245 0.01      
Bg 265 251 0.00      
Ag 430 408 0.00      
Au 748 710 2.39      
Bg 823 781 0.00      
Ag 865 821 0.00      
Au 972 922 0.76      
Bu 991 940 5.12      
Bu 1053 999 0.09      
Ag 1107 1050 0.00      
Ag 1191 1130 0.00      
Bg 1229 1165 0.00      
Au 1307 1240 0.26      
Bu 1329 1261 1.94      
Bg 1347 1277 0.00      
Ag 1415 1342 0.00      
Bu 1429 1355 6.45      
Ag 1429 1356 0.00      
Ag 1505 1428 0.00      
Bu 1510 1433 1.13      
Bg 1520 1442 0.00      
Au 1520 1442 14.87      
Ag 1526 1447 0.00      
Bu 1529 1450 8.70      
Ag 3067 2909 0.00      
Bu 3073 2915 21.38      
Ag 3076 2917 0.00      
Bu 3076 2918 91.35      
Bg 3107 2947 0.00      
Au 3128 2967 21.17      
Bg 3162 3000 0.00      
Au 3165 3002 94.31      
Ag 3166 3004 0.00      
Bu 3167 3004 64.55      

Unscaled Zero Point Vibrational Energy (zpe) 29414.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 27902.5 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=FULL/6-311G**
ABC
0.78262 0.12156 0.11415

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.636 0.000
C2 0.422 -0.636 0.000
C3 0.422 1.908 0.000
C4 -0.422 -1.908 0.000
H5 -1.078 0.629 0.879
H6 -1.078 0.629 -0.879
H7 1.078 -0.629 0.879
H8 1.078 -0.629 -0.879
H9 -0.203 2.805 0.000
H10 1.066 1.945 0.884
H11 1.066 1.945 -0.884
H12 0.203 -2.805 0.000
H13 -1.066 -1.945 0.884
H14 -1.066 -1.945 -0.884

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52671.52682.54391.09681.09682.15012.15012.18022.16992.16993.49742.80272.8027
C21.52672.54391.52682.15012.15011.09681.09683.49742.80272.80272.18022.16992.1699
C31.52682.54393.90832.15892.15892.76352.76351.09361.09431.09434.71824.22354.2235
C42.54391.52683.90832.76352.76352.15892.15894.71824.22354.22351.09361.09431.0943
H51.09682.15012.15892.76351.75802.49623.05312.50522.51573.07213.76892.57313.1193
H61.09682.15012.15892.76351.75803.05312.49622.50523.07212.51573.76893.11932.5731
H72.15011.09682.76352.15892.49623.05311.75803.76892.57313.11932.50522.51573.0721
H82.15011.09682.76352.15893.05312.49621.75803.76893.11932.57312.50523.07212.5157
H92.18023.49741.09364.71822.50522.50523.76893.76891.76991.76995.62504.90774.9077
H102.16992.80271.09434.22352.51573.07212.57313.11931.76991.76864.90774.43494.7746
H112.16992.80271.09434.22353.07212.51573.11932.57311.76991.76864.90774.77464.4349
H123.49742.18024.71821.09363.76893.76892.50522.50525.62504.90774.90771.76991.7699
H132.80272.16994.22351.09432.57313.11932.51573.07214.90774.43494.77461.76991.7686
H142.80272.16994.22351.09433.11932.57313.07212.51574.90774.77464.43491.76991.7686

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.840 C1 C2 H7 108.977
C1 C2 H8 108.977 C1 C3 H9 111.548
C1 C3 H11 110.678 C1 C3 H12 30.916
C2 C1 C3 112.840 C2 C1 H5 108.977
C2 C1 H6 108.977 C2 C4 H10 17.292
C2 C4 H13 110.678 C2 C4 H14 110.678
C3 C1 H5 109.660 C3 C1 H6 109.660
C4 C2 H7 109.660 C4 C2 H8 109.660
H5 C1 H6 106.525 H7 C2 H8 106.525
H9 C3 H11 107.989 H9 C3 H12 142.464
H10 C4 H13 93.927 H10 C4 H14 114.009
H11 C3 H12 93.481 H13 C4 H14 107.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-158.035970
Energy at 298.15K 
Nuclear repulsion energy132.737261
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/6-311G**
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 3177 3014 29.12      
2 A 3162 3000 0.52      
3 A 3118 2958 21.19      
4 A 3079 2920 21.46      
5 A 3072 2915 24.95      
6 A 1533 1455 1.06      
7 A 1523 1445 4.57      
8 A 1506 1428 0.02      
9 A 1429 1356 4.52      
10 A 1400 1328 0.13      
11 A 1330 1262 0.34      
12 A 1215 1152 0.03      
13 A 1125 1068 0.10      
14 A 1009 957 0.12      
15 A 856 812 0.02      
16 A 815 773 1.31      
17 A 324 307 0.00      
18 A 283 268 0.02      
19 A 115 109 0.01      
20 B 3170 3007 46.88      
21 B 3163 3000 71.87      
22 B 3125 2964 25.04      
23 B 3076 2918 22.12      
24 B 3071 2913 27.55      
25 B 1524 1446 10.94      
26 B 1519 1441 9.39      
27 B 1501 1424 0.46      
28 B 1434 1361 6.61      
29 B 1383 1312 1.04      
30 B 1308 1240 0.34      
31 B 1173 1113 1.93      
32 B 998 947 1.08      
33 B 979 929 2.20      
34 B 757 718 2.90      
35 B 443 420 0.26      
36 B 219 208 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29457.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 27942.9 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/6-311G**
ABC
0.78262 0.12156 0.11415

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability