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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-158.274716
Energy at 298.15K-158.285374
HF Energy-158.073499
Nuclear repulsion energy130.525907
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 123 117 0.01      
Au 225 214 0.00      
Bu 261 248 0.00      
Bg 262 249 0.00      
Ag 430 409 0.00      
Au 746 710 2.48      
Bg 824 784 0.00      
Ag 854 813 0.00      
Au 974 926 0.76      
Bu 991 943 5.25      
Bu 1036 985 0.04      
Ag 1086 1033 0.00      
Ag 1187 1128 0.00      
Bg 1230 1170 0.00      
Au 1307 1243 0.43      
Bu 1340 1275 3.03      
Bg 1347 1281 0.00      
Ag 1420 1350 0.00      
Ag 1437 1367 0.00      
Bu 1440 1369 5.97      
Ag 1515 1441 0.00      
Bu 1518 1444 2.61      
Bg 1526 1451 0.00      
Au 1527 1452 16.34      
Ag 1531 1456 0.00      
Bu 1537 1462 8.75      
Ag 3053 2903 0.00      
Bu 3060 2910 55.50      
Bu 3067 2917 87.17      
Ag 3068 2918 0.00      
Bg 3082 2931 0.00      
Au 3104 2952 26.95      
Bg 3141 2987 0.00      
Au 3144 2990 116.65      
Ag 3146 2992 0.00      
Bu 3147 2992 82.00      

Unscaled Zero Point Vibrational Energy (zpe) 29341.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 27903.9 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 B2PLYP=FULL/6-31+G**
ABC
0.78429 0.12079 0.11346

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.421 0.638 0.000
C2 0.421 -0.638 0.000
C3 0.421 1.914 0.000
C4 -0.421 -1.914 0.000
H5 -1.079 0.634 0.877
H6 -1.079 0.634 -0.877
H7 1.079 -0.634 0.877
H8 1.079 -0.634 -0.877
H9 -0.206 2.808 0.000
H10 1.065 1.958 0.882
H11 1.065 1.958 -0.882
H12 0.206 -2.808 0.000
H13 -1.065 -1.958 0.882
H14 -1.065 -1.958 -0.882

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53001.52912.55281.09581.09582.15362.15362.18042.17492.17493.50342.81702.8170
C21.53002.55281.52912.15362.15361.09581.09583.50342.81702.81702.18042.17492.1749
C31.52912.55283.92032.15852.15852.77372.77371.09231.09321.09324.72754.24084.2408
C42.55281.52913.92032.77372.77372.15852.15854.72754.24084.24081.09231.09321.0932
H51.09582.15362.15852.77371.75332.50253.05552.50172.52003.07333.77722.59203.1325
H61.09582.15362.15852.77371.75333.05552.50252.50173.07332.52003.77723.13252.5920
H72.15361.09582.77372.15852.50253.05551.75333.77722.59203.13252.50172.52003.0733
H82.15361.09582.77372.15853.05552.50251.75333.77723.13252.59202.50173.07332.5200
H92.18043.50341.09234.72752.50172.50173.77723.77721.76571.76575.63174.92304.9230
H102.17492.81701.09324.24082.52003.07332.59203.13251.76571.76494.92304.45824.7948
H112.17492.81701.09324.24083.07332.52003.13252.59201.76571.76494.92304.79484.4582
H123.50342.18044.72751.09233.77723.77722.50172.50175.63174.92304.92301.76571.7657
H132.81702.17494.24081.09322.59203.13252.52003.07334.92304.45824.79481.76571.7649
H142.81702.17494.24081.09323.13252.59203.07332.52004.92304.79484.45821.76571.7649

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.125 C1 C2 H7 109.082
C1 C2 H8 109.082 C1 C3 H9 111.481
C1 C3 H11 110.978 C1 C3 H12 30.839
C2 C1 C3 113.125 C2 C1 H5 109.082
C2 C1 H6 109.082 C2 C4 H10 17.232
C2 C4 H13 110.978 C2 C4 H14 110.978
C3 C1 H5 109.529 C3 C1 H6 109.529
C4 C2 H7 109.529 C4 C2 H8 109.529
H5 C1 H6 106.261 H7 C2 H8 106.261
H9 C3 H11 107.789 H9 C3 H12 142.321
H10 C4 H13 94.303 H10 C4 H14 114.267
H11 C3 H12 93.834 H13 C4 H14 107.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-158.273422
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/6-31+G**
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 3157 3003 40.19      
2 A 3142 2988 0.94      
3 A 3096 2944 29.56      
4 A 3072 2921 26.13      
5 A 3057 2907 28.57      
6 A 1539 1463 1.72      
7 A 1531 1456 5.17      
8 A 1514 1440 0.02      
9 A 1440 1370 3.81      
10 A 1400 1331 0.55      
11 A 1330 1265 0.24      
12 A 1215 1155 0.08      
13 A 1106 1051 0.12      
14 A 1007 958 0.21      
15 A 846 804 0.03      
16 A 806 767 1.36      
17 A 325 309 0.01      
18 A 269 256 0.00      
19 A 113 107 0.01      
20 B 3150 2996 53.85      
21 B 3143 2989 90.95      
22 B 3101 2949 34.28      
23 B 3069 2919 29.92      
24 B 3056 2906 34.62      
25 B 1532 1457 11.09      
26 B 1525 1451 10.32      
27 B 1511 1437 0.48      
28 B 1441 1371 7.27      
29 B 1391 1323 2.70      
30 B 1306 1242 0.43      
31 B 1171 1114 1.93      
32 B 983 935 0.09      
33 B 979 931 3.39      
34 B 759 721 2.98      
35 B 438 416 0.25      
36 B 218 207 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29367.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 27928.6 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/6-31+G**
ABC
0.78429 0.12079 0.11346

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability