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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD(T)=FULL/TZVP

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 CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-158.121276
Energy at 298.15K-158.131896
HF Energy-157.350875
Nuclear repulsion energy130.592092
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 CCSD(T)=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 104 100 0.00      
Au 226 216 0.00      
Bg 254 242 0.00      
Bu 257 246 0.00      
Ag 426 407 0.00      
Au 745 712 0.00      
Bg 822 786 0.00      
Ag 854 817 0.00      
Au 971 928 0.00      
Bu 987 944 0.00      
Bu 1033 988 0.00      
Ag 1086 1038 0.00      
Ag 1189 1137 0.00      
Bg 1229 1175 0.00      
Au 1302 1244 0.00      
Bu 1338 1279 0.00      
Bg 1338 1279 0.00      
Ag 1424 1361 0.00      
Bu 1434 1371 0.00      
Ag 1434 1371 0.00      
Ag 1501 1435 0.00      
Bu 1504 1437 0.00      
Bg 1512 1446 0.00      
Au 1513 1446 0.00      
Ag 1517 1450 0.00      
Bu 1524 1457 0.00      
Ag 3025 2892 0.00      
Bu 3032 2898 0.00      
Bu 3035 2901 0.00      
Ag 3036 2903 0.00      
Bg 3054 2920 0.00      
Au 3075 2940 0.00      
Bg 3107 2971 0.00      
Au 3112 2975 0.00      
Ag 3114 2977 0.00      
Bu 3114 2977 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 29113.0 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 27832.0 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 CCSD(T)=FULL/TZVP
ABC
0.78206 0.12120 0.11383

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.423 0.637 0.000
C2 0.423 -0.637 0.000
C3 0.423 1.911 0.000
C4 -0.423 -1.911 0.000
H5 -1.078 0.631 0.880
H6 -1.078 0.631 -0.880
H7 1.078 -0.631 0.880
H8 1.078 -0.631 -0.880
H9 -0.204 2.807 0.000
H10 1.066 1.949 0.884
H11 1.066 1.949 -0.884
H12 0.204 -2.807 0.000
H13 -1.066 -1.949 0.884
H14 -1.066 -1.949 -0.884

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52881.52912.54781.09661.09662.15202.15202.18122.17282.17283.50032.80792.8079
C21.52882.54781.52912.15202.15201.09661.09663.50032.80792.80792.18122.17282.1728
C31.52912.54783.91432.15952.15952.76812.76811.09321.09431.09434.72304.23094.2309
C42.54781.52913.91432.76812.76812.15952.15954.72304.23094.23091.09321.09431.0943
H51.09662.15202.15952.76811.75912.49723.05452.50472.51663.07323.77262.58013.1255
H61.09662.15202.15952.76811.75913.05452.49722.50473.07322.51663.77263.12552.5801
H72.15201.09662.76812.15952.49723.05451.75913.77262.58013.12552.50472.51663.0732
H82.15201.09662.76812.15953.05452.49721.75913.77263.12552.58012.50473.07322.5166
H92.18123.50031.09324.72302.50472.50473.77263.77261.76901.76905.62874.91414.9141
H102.17282.80791.09434.23092.51663.07322.58013.12551.76901.76884.91414.44354.7826
H112.17282.80791.09434.23093.07322.51663.12552.58011.76901.76884.91414.78264.4435
H123.50032.18124.72301.09323.77263.77262.50472.50475.62874.91414.91411.76901.7690
H132.80792.17284.23091.09432.58013.12552.51663.07324.91414.44354.78261.76901.7688
H142.80792.17284.23091.09433.12552.58013.07322.51664.91414.78264.44351.76901.7688

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.859 C1 C2 H7 109.001
C1 C2 H8 109.001 C1 C3 H9 111.483
C1 C3 H11 110.749 C1 C3 H12 30.907
C2 C1 C3 112.859 C2 C1 H5 109.001
C2 C1 H6 109.001 C2 C4 H10 17.292
C2 C4 H13 110.749 C2 C4 H14 110.749
C3 C1 H5 109.562 C3 C1 H6 109.562
C4 C2 H7 109.562 C4 C2 H8 109.562
H5 C1 H6 106.662 H7 C2 H8 106.662
H9 C3 H11 107.935 H9 C3 H12 142.391
H10 C4 H13 94.009 H10 C4 H14 114.068
H11 C3 H12 93.575 H13 C4 H14 107.848
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-158.120325
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 CCSD(T)=FULL/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 3124 2987        
2 A 3110 2973        
3 A 3069 2934        
4 A 3039 2905        
5 A 3030 2896        
6 A 1527 1460        
7 A 1517 1450        
8 A 1499 1433        
9 A 1435 1372        
10 A 1401 1340        
11 A 1322 1264        
12 A 1215 1162        
13 A 1104 1056        
14 A 1002 958        
15 A 844 807        
16 A 811 775        
17 A 320 306        
18 A 280 268        
19 A 116 111        
20 B 3116 2979        
21 B 3111 2974        
22 B 3074 2938        
23 B 3036 2902        
24 B 3028 2895        
25 B 1518 1452        
26 B 1511 1445        
27 B 1495 1429        
28 B 1439 1375        
29 B 1388 1327        
30 B 1302 1245        
31 B 1171 1119        
32 B 982 939        
33 B 975 932        
34 B 749 716        
35 B 440 421        
36 B 209 199        

Unscaled Zero Point Vibrational Energy (zpe) 29153.6 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 27870.8 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 CCSD(T)=FULL/TZVP
ABC
0.78206 0.12120 0.11383

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability