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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: G4

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 G4
 hartrees
Energy at 0K-158.293891
Energy at 298.15K-158.287099
HF Energy-158.472664
Nuclear repulsion energy130.255351
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 B3LYP/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 126 122 0.01      
Au 219 212 0.00      
Bu 255 246 0.07      
Bg 259 250 0.00      
Ag 422 407 0.00      
Au 737 711 3.33      
Bg 812 783 0.00      
Ag 841 811 0.00      
Au 962 928 0.97      
Bu 979 945 4.68      
Bu 1018 983 0.08      
Ag 1067 1030 0.00      
Ag 1169 1128 0.00      
Bg 1213 1171 0.00      
Au 1291 1246 0.08      
Bu 1325 1278 7.05      
Bg 1334 1287 0.00      
Ag 1396 1347 0.00      
Ag 1411 1362 0.00      
Bu 1413 1363 1.75      
Ag 1486 1434 0.00      
Bu 1491 1439 1.40      
Bg 1499 1446 0.00      
Au 1500 1448 9.81      
Ag 1506 1453 0.00      
Bu 1514 1461 3.53      
Ag 3009 2904 0.00      
Bu 3017 2912 42.73      
Bu 3028 2922 76.33      
Ag 3029 2923 0.00      
Bg 3032 2926 0.00      
Au 3054 2947 23.32      
Bg 3093 2984 0.00      
Au 3097 2988 107.96      
Ag 3099 2991 0.00      
Bu 3100 2991 75.71      

Unscaled Zero Point Vibrational Energy (zpe) 28900.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 27888.7 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 B3LYP/6-31G(2df,p)
ABC
0.78150 0.12028 0.11297

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.640 0.000
C2 0.422 -0.640 0.000
C3 0.422 1.918 0.000
C4 -0.422 -1.918 0.000
H5 -1.083 0.636 0.877
H6 -1.083 0.636 -0.877
H7 1.083 -0.636 0.877
H8 1.083 -0.636 -0.877
H9 -0.207 2.814 0.000
H10 1.068 1.965 0.884
H11 1.068 1.965 -0.884
H12 0.207 -2.814 0.000
H13 -1.068 -1.965 0.884
H14 -1.068 -1.965 -0.884

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53281.53132.55801.09821.09822.15892.15892.18472.18082.18083.51082.82552.8255
C21.53282.55801.53132.15892.15891.09821.09823.51082.82552.82552.18472.18082.1808
C31.53132.55803.92772.16242.16242.78032.78031.09461.09581.09584.73694.25174.2517
C42.55801.53133.92772.78032.78032.16242.16244.73694.25174.25171.09461.09581.0958
H51.09822.15892.16242.78031.75372.51183.06342.50582.52833.08083.78642.60113.1408
H61.09822.15892.16242.78031.75373.06342.51182.50583.08082.52833.78643.14082.6011
H72.15891.09822.78032.16242.51183.06341.75373.78642.60113.14082.50582.52833.0808
H82.15891.09822.78032.16243.06342.51181.75373.78643.14082.60112.50583.08082.5283
H92.18473.51081.09464.73692.50582.50583.78643.78641.76861.76865.64334.93564.9356
H102.18082.82551.09584.25172.52833.08082.60113.14081.76861.76714.93564.47294.8093
H112.18082.82551.09584.25173.08082.52833.14082.60111.76861.76714.93564.80934.4729
H123.51082.18474.73691.09463.78643.78642.50582.50585.64334.93564.93561.76861.7686
H132.82552.18084.25171.09582.60113.14082.52833.08084.93564.47294.80931.76861.7671
H142.82552.18084.25171.09583.14082.60113.08082.52834.93564.80934.47291.76861.7671

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.206 C1 C2 H7 109.168
C1 C2 H8 109.168 C1 C3 H9 111.516
C1 C3 H11 111.138 C1 C3 H12 30.822
C2 C1 C3 113.206 C2 C1 H5 109.168
C2 C1 H6 109.168 C2 C4 H10 17.205
C2 C4 H13 111.138 C2 C4 H14 111.138
C3 C1 H5 109.541 C3 C1 H6 109.541
C4 C2 H7 109.541 C4 C2 H8 109.541
H5 C1 H6 105.958 H7 C2 H8 105.958
H9 C3 H11 107.692 H9 C3 H12 142.338
H10 C4 H13 94.487 H10 C4 H14 114.416
H11 C3 H12 93.983 H13 C4 H14 107.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.141      
2 C -0.141      
3 C -0.377      
4 C -0.377      
5 H 0.092      
6 H 0.092      
7 H 0.092      
8 H 0.092      
9 H 0.109      
10 H 0.112      
11 H 0.112      
12 H 0.109      
13 H 0.112      
14 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 119.378
(<r2>)1/2 10.926

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at G4
 hartrees
Energy at 0K-12066.843990
Energy at 298.15K-12066.837249
HF Energy-158.471257
Nuclear repulsion energy131.966029
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 B3LYP/6-31G(2df,p)
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 3109 3000 38.95      
2 A 3096 2987 1.70      
3 A 3047 2941 27.07      
4 A 3033 2927 26.33      
5 A 3013 2907 17.14      
6 A 1512 1459 0.84      
7 A 1507 1454 3.03      
8 A 1486 1434 0.05      
9 A 1415 1365 1.19      
10 A 1377 1329 1.31      
11 A 1312 1266 0.11      
12 A 1197 1155 0.05      
13 A 1088 1050 0.06      
14 A 991 956 0.31      
15 A 834 805 0.05      
16 A 793 765 1.33      
17 A 321 310 0.05      
18 A 264 255 0.01      
19 A 111 107 0.00      
20 B 3103 2994 50.39      
21 B 3097 2989 82.12      
22 B 3051 2944 32.97      
23 B 3031 2925 21.89      
24 B 3013 2908 27.41      
25 B 1507 1454 6.02      
26 B 1498 1445 5.92      
27 B 1483 1431 0.13      
28 B 1413 1364 5.68      
29 B 1373 1325 5.79      
30 B 1291 1245 0.64      
31 B 1154 1114 2.24      
32 B 968 934 1.19      
33 B 966 932 2.06      
34 B 749 723 3.50      
35 B 428 413 0.41      
36 B 214 206 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 28921.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 27909.1 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 B3LYP/6-31G(2df,p)
ABC
0.78150 0.12028 0.11297

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability