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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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 B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-158.373565
Energy at 298.15K-158.384206
HF Energy-158.115239
Nuclear repulsion energy130.967281
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 B2PLYP=FULL/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 120 116 0.02      
Au 219 210 0.00      
Bg 255 244 0.00      
Bu 259 248 0.01      
Ag 428 410 0.00      
Au 736 706 2.95      
Bg 817 784 0.00      
Ag 850 815 0.00      
Au 971 931 0.71      
Bu 986 946 4.89      
Bu 1030 988 0.01      
Ag 1079 1035 0.00      
Ag 1181 1133 0.00      
Bg 1222 1173 0.00      
Au 1303 1250 0.22      
Bu 1335 1280 2.59      
Bg 1346 1292 0.00      
Ag 1406 1349 0.00      
Ag 1422 1364 0.00      
Bu 1424 1366 4.79      
Ag 1501 1440 0.00      
Bu 1506 1444 1.68      
Bg 1514 1453 0.00      
Au 1516 1455 13.80      
Ag 1519 1457 0.00      
Bu 1526 1464 8.37      
Ag 3028 2905 0.00      
Bu 3036 2913 44.52      
?a 3045 2921 78.92      
?a 3046 2922 0.01      
Bg 3048 2925 0.00      
Au 3071 2946 20.19      
Bg 3106 2980 0.00      
Au 3110 2984 104.48      
Ag 3112 2986 0.00      
Bu 3113 2987 74.03      

Unscaled Zero Point Vibrational Energy (zpe) 29091.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 27910.8 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
0.78864 0.12171 0.11430

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.420 0.636 0.000
C2 0.420 -0.636 0.000
C3 0.420 1.907 0.000
C4 -0.420 -1.907 0.000
H5 -1.076 0.631 0.874
H6 -1.076 0.631 -0.874
H7 1.076 -0.631 0.874
H8 1.076 -0.631 -0.874
H9 -0.203 2.800 0.000
H10 1.063 1.949 0.880
H11 1.063 1.949 -0.880
H12 0.203 -2.800 0.000
H13 -1.063 -1.949 0.880
H14 -1.063 -1.949 -0.880

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52471.52412.54291.09241.09242.14652.14652.17462.16772.16773.49172.80532.8053
C21.52472.54291.52412.14652.14651.09241.09243.49172.80532.80532.17462.16772.1677
C31.52412.54293.90562.15222.15222.76282.76281.08901.09001.09004.71164.22434.2243
C42.54291.52413.90562.76282.76282.15222.15224.71164.22434.22431.08901.09001.0900
H51.09242.14652.15222.76281.74762.49453.04582.49592.51273.06403.76402.58003.1195
H61.09242.14652.15222.76281.74763.04582.49452.49593.06402.51273.76403.11952.5800
H72.14651.09242.76282.15222.49453.04581.74763.76402.58003.11952.49592.51273.0640
H82.14651.09242.76282.15223.04582.49451.74763.76403.11952.58002.49593.06402.5127
H92.17463.49171.08904.71162.49592.49593.76403.76401.76061.76065.61404.90564.9056
H102.16772.80531.09004.22432.51273.06402.58003.11951.76061.75934.90564.44044.7762
H112.16772.80531.09004.22433.06402.51273.11952.58001.76061.75934.90564.77624.4404
H123.49172.17464.71161.08903.76403.76402.49592.49595.61404.90564.90561.76061.7606
H132.80532.16774.22431.09002.58003.11952.51273.06404.90564.44044.77621.76061.7593
H142.80532.16774.22431.09003.11952.58003.06402.51274.90564.77624.44041.76061.7593

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.040 C1 C2 H7 109.087
C1 C2 H8 109.087 C1 C3 H9 111.565
C1 C3 H11 110.948 C1 C3 H12 30.847
C2 C1 C3 113.040 C2 C1 H5 109.087
C2 C1 H6 109.087 C2 C4 H10 17.239
C2 C4 H13 110.948 C2 C4 H14 110.948
C3 C1 H5 109.581 C3 C1 H6 109.581
C4 C2 H7 109.581 C4 C2 H8 109.581
H5 C1 H6 106.234 H7 C2 H8 106.234
H9 C3 H11 107.798 H9 C3 H12 142.412
H10 C4 H13 94.261 H10 C4 H14 114.231
H11 C3 H12 93.783 H13 C4 H14 107.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-158.372326
Energy at 298.15K 
Nuclear repulsion energy 
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 B2PLYP=FULL/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVTZ
ABC
0.78864 0.12171 0.11430

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability