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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-157.322787
Energy at 298.15K-157.333522
HF Energy-157.197567
Nuclear repulsion energy129.889636
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/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 129 123 0.00      
Au 227 216 0.00      
Bg 265 253 0.00      
Bu 267 254 0.14      
Ag 434 413 0.00      
Au 763 726 5.62      
Ag 846 806 0.00      
Bg 853 812 0.00      
Bu 988 941 2.07      
Au 1021 972 2.09      
Bu 1042 992 9.86      
Ag 1054 1003 0.00      
Ag 1205 1147 0.00      
Bg 1261 1200 0.00      
Au 1350 1286 0.02      
Bu 1382 1316 0.95      
Bg 1391 1324 0.00      
Ag 1423 1355 0.00      
Bu 1480 1409 9.34      
Ag 1482 1411 0.00      
Ag 1570 1495 0.00      
Bu 1577 1501 1.55      
Bg 1588 1512 0.00      
Au 1589 1513 15.17      
Ag 1591 1515 0.00      
Bu 1595 1518 9.53      
Ag 3062 2915 0.00      
Bu 3068 2921 16.90      
Ag 3071 2923 0.00      
Bu 3072 2925 73.72      
Bg 3087 2939 0.00      
Au 3108 2959 5.87      
Bg 3135 2985 0.00      
Ag 3138 2987 0.00      
Bu 3138 2988 68.22      
Au 3142 2992 103.72      

Unscaled Zero Point Vibrational Energy (zpe) 29696.0 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 28270.6 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/3-21G
ABC
0.76962 0.11989 0.11246

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.431 0.641 0.000
C2 0.431 -0.641 0.000
C3 0.431 1.923 0.000
C4 -0.431 -1.923 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 -0.195 2.820 0.000
H10 1.072 1.951 0.886
H11 1.072 1.951 -0.886
H12 0.195 -2.820 0.000
H13 -1.072 -1.951 0.886
H14 -1.072 -1.951 -0.886

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.54451.54452.56361.09621.09622.16562.16562.19162.18212.18213.51682.81342.8134
C21.54452.56361.54452.16562.16561.09621.09623.51682.81342.81342.19162.18212.1821
C31.54452.56363.94072.17412.17412.78152.78151.09381.09451.09454.74834.24864.2486
C42.56361.54453.94072.78152.78152.17412.17414.74834.24864.24861.09381.09451.0945
H51.09622.16562.17412.78151.76492.50653.06552.51862.52453.08253.78602.58473.1320
H61.09622.16562.17412.78151.76493.06552.50652.51863.08252.52453.78603.13202.5847
H72.16561.09622.78152.17412.50653.06551.76493.78602.58473.13202.51862.52453.0825
H82.16561.09622.78152.17413.06552.50651.76493.78603.13202.58472.51863.08252.5245
H92.19163.51681.09384.74832.51862.51863.78603.78601.77381.77385.65304.93114.9311
H102.18212.81341.09454.24862.52453.08252.58473.13201.77381.77274.93114.45254.7924
H112.18212.81341.09454.24863.08252.52453.13202.58471.77381.77274.93114.79244.4525
H123.51682.19164.74831.09383.78603.78602.51862.51865.65304.93114.93111.77381.7738
H132.81342.18214.24861.09452.58473.13202.52453.08254.93114.45254.79241.77381.7727
H142.81342.18214.24861.09453.13202.58473.08252.52454.93114.79244.45251.77381.7727

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.176 C1 C2 H7 108.999
C1 C2 H8 108.999 C1 C3 H9 111.189
C1 C3 H11 110.394 C1 C3 H12 31.064
C2 C1 C3 112.176 C2 C1 H5 108.999
C2 C1 H6 108.999 C2 C4 H10 17.435
C2 C4 H13 110.394 C2 C4 H14 110.394
C3 C1 H5 109.662 C3 C1 H6 109.662
C4 C2 H7 109.662 C4 C2 H8 109.662
H5 C1 H6 107.213 H7 C2 H8 107.213
H9 C3 H11 108.305 H9 C3 H12 142.254
H10 C4 H13 93.556 H10 C4 H14 113.573
H11 C3 H12 93.151 H13 C4 H14 108.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-157.321804
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/3-21G
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 3153 3001 36.13      
2 A 3135 2984 0.12      
3 A 3098 2949 17.82      
4 A 3075 2927 15.16      
5 A 3066 2919 19.75      
6 A 1599 1522 3.72      
7 A 1589 1513 3.29      
8 A 1569 1494 0.44      
9 A 1485 1414 5.89      
10 A 1411 1343 0.77      
11 A 1364 1299 0.44      
12 A 1242 1182 0.01      
13 A 1096 1043 0.02      
14 A 1017 968 0.45      
15 A 859 818 1.03      
16 A 803 764 1.54      
17 A 333 317 0.08      
18 A 266 253 0.03      
19 A 115 110 0.01      
20 B 3145 2994 54.85      
21 B 3137 2986 70.88      
22 B 3104 2955 18.10      
23 B 3072 2925 19.72      
24 B 3063 2916 19.05      
25 B 1593 1517 9.87      
26 B 1586 1510 10.64      
27 B 1570 1495 0.81      
28 B 1473 1403 6.07      
29 B 1434 1365 2.72      
30 B 1347 1283 0.21      
31 B 1196 1139 3.66      
32 B 1026 976 4.78      
33 B 961 915 2.41      
34 B 780 742 6.23      
35 B 443 421 0.81      
36 B 221 211 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 29710.5 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 28284.4 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/3-21G
ABC
0.76962 0.11989 0.11246

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability