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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-28.322639
Energy at 298.15K-28.333274
HF Energy-27.786629
Nuclear repulsion energy76.896463
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/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 114 109 0.01      
Au 230 219 0.00      
Bg 259 247 0.00      
Bu 259 247 0.00      
Ag 428 408 0.00      
Au 733 699 2.53      
Bg 816 777 0.00      
Ag 858 817 0.00      
Au 967 921 0.56      
Bu 982 935 5.85      
Bu 1044 994 0.09      
Ag 1097 1045 0.00      
Ag 1189 1133 0.00      
Bg 1235 1176 0.00      
Au 1309 1247 0.55      
Bu 1335 1272 1.96      
Bg 1349 1285 0.00      
Ag 1425 1358 0.00      
Ag 1445 1377 0.00      
Bu 1447 1379 7.51      
Ag 1525 1453 0.00      
Bu 1527 1455 2.36      
Bg 1537 1465 0.00      
Au 1538 1466 16.53      
Ag 1541 1468 0.00      
Bu 1548 1475 9.63      
Ag 3052 2908 0.00      
Bu 3056 2912 54.67      
Ag 3059 2914 0.00      
Bu 3060 2915 84.68      
Bg 3098 2952 0.00      
Au 3119 2972 22.13      
Bg 3151 3002 0.00      
Ag 3154 3005 0.00      
Bu 3155 3006 84.28      
Au 3155 3006 125.43      

Unscaled Zero Point Vibrational Energy (zpe) 29397.1 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 28009.5 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/CEP-121G*
ABC
0.77571 0.12001 0.11269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.426 0.640 0.000
C2 0.426 -0.640 0.000
C3 0.426 1.921 0.000
C4 -0.426 -1.921 0.000
H5 -1.081 0.634 0.882
H6 -1.081 0.634 -0.882
H7 1.081 -0.634 0.882
H8 1.081 -0.634 -0.882
H9 -0.203 2.818 0.000
H10 1.070 1.959 0.886
H11 1.070 1.959 -0.886
H12 0.203 -2.818 0.000
H13 -1.070 -1.959 0.886
H14 -1.070 -1.959 -0.886

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53731.53802.56101.09891.09892.16112.16112.18982.18212.18213.51512.82052.8205
C21.53732.56101.53802.16112.16111.09891.09893.51512.82052.82052.18982.18212.1821
C31.53802.56103.93512.16902.16902.78112.78111.09571.09641.09644.74474.25154.2515
C42.56101.53803.93512.78112.78112.16902.16904.74474.25154.25151.09571.09641.0964
H51.09892.16112.16902.78111.76432.50603.06482.51432.52603.08363.78742.59283.1386
H61.09892.16112.16902.78111.76433.06482.50602.51433.08362.52603.78743.13862.5928
H72.16111.09892.78112.16902.50603.06481.76433.78742.59283.13862.51432.52603.0836
H82.16111.09892.78112.16903.06482.50601.76433.78743.13862.59282.51433.08362.5260
H92.18983.51511.09574.74472.51432.51433.78743.78741.77311.77315.65154.93574.9357
H102.18212.82051.09644.25152.52603.08362.59283.13861.77311.77304.93574.46394.8031
H112.18212.82051.09644.25153.08362.52603.13862.59281.77311.77304.93574.80314.4639
H123.51512.18984.74471.09573.78743.78742.51432.51435.65154.93574.93571.77311.7731
H132.82052.18214.25151.09642.59283.13862.52603.08364.93574.46394.80311.77311.7730
H142.82052.18214.25151.09643.13862.59283.08362.52604.93574.80314.46391.77311.7730

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.766 C1 C2 H7 108.997
C1 C2 H8 108.997 C1 C3 H9 111.392
C1 C3 H11 110.732 C1 C3 H12 30.916
C2 C1 C3 112.766 C2 C1 H5 108.997
C2 C1 H6 108.997 C2 C4 H10 17.308
C2 C4 H13 110.732 C2 C4 H14 110.732
C3 C1 H5 109.555 C3 C1 H6 109.555
C4 C2 H7 109.555 C4 C2 H8 109.555
H5 C1 H6 106.791 H7 C2 H8 106.791
H9 C3 H11 107.970 H9 C3 H12 142.307
H10 C4 H13 93.993 H10 C4 H14 114.005
H11 C3 H12 93.567 H13 C4 H14 107.913
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-28.321753
Energy at 298.15K 
Nuclear repulsion energy78.021346
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/CEP-121G*
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 3168 3018 36.62      
2 A 3151 3002 0.17      
3 A 3108 2961 25.80      
4 A 3062 2918 5.84      
5 A 3058 2914 53.93      
6 A 1553 1480 1.41      
7 A 1544 1471 4.86      
8 A 1524 1452 0.12      
9 A 1448 1380 5.09      
10 A 1405 1339 0.30      
11 A 1328 1265 0.39      
12 A 1220 1163 0.13      
13 A 1114 1062 0.15      
14 A 1002 955 0.12      
15 A 846 806 0.03      
16 A 807 769 1.44      
17 A 317 302 0.00      
18 A 286 273 0.01      
19 A 117 111 0.01      
20 B 3160 3011 63.11      
21 B 3152 3003 92.49      
22 B 3115 2968 30.44      
23 B 3059 2914 27.15      
24 B 3055 2911 33.76      
25 B 1544 1471 15.95      
26 B 1537 1465 8.44      
27 B 1522 1450 0.39      
28 B 1450 1381 7.11      
29 B 1389 1324 1.65      
30 B 1307 1245 0.44      
31 B 1173 1117 1.98      
32 B 988 942 1.08      
33 B 971 925 2.40      
34 B 745 709 3.17      
35 B 441 421 0.21      
36 B 210 200 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29437.4 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 28047.9 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/CEP-121G*
ABC
0.77571 0.12001 0.11269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability