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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2/6-31G(2df,p)

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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-157.989766
Energy at 298.15K-158.000453
HF Energy-157.320662
Nuclear repulsion energy130.865840
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 MP2/6-31G(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 124 117 0.01      
Au 234 221 0.00      
Bu 257 243 0.08      
Bg 272 257 0.00      
Ag 427 403 0.00      
Au 743 702 3.96      
Bg 818 772 0.00      
Ag 864 816 0.00      
Au 969 915 1.21      
Bu 990 935 6.80      
Bu 1051 993 0.05      
Ag 1102 1041 0.00      
Ag 1190 1123 0.00      
Bg 1226 1158 0.00      
Au 1306 1234 0.07      
Bu 1330 1256 3.15      
Bg 1349 1274 0.00      
Ag 1410 1332 0.00      
Ag 1431 1351 0.00      
Bu 1432 1353 4.53      
Ag 1515 1431 0.00      
Bu 1521 1437 1.08      
Bg 1531 1446 0.00      
Au 1532 1447 12.36      
Ag 1537 1451 0.00      
Bu 1541 1455 6.15      
Ag 3091 2920 0.00      
Bu 3099 2927 17.72      
Ag 3102 2930 0.00      
Bu 3103 2930 64.61      
Bg 3135 2961 0.00      
Au 3156 2981 18.78      
Bg 3193 3016 0.00      
Ag 3195 3018 0.00      
Au 3195 3018 60.92      
Bu 3196 3018 44.20      

Unscaled Zero Point Vibrational Energy (zpe) 29582.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 27941.1 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 MP2/6-31G(2df,p)
ABC
0.78222 0.12198 0.11444

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.424 0.635 0.000
C2 0.424 -0.635 0.000
C3 0.424 1.904 0.000
C4 -0.424 -1.904 0.000
H5 -1.080 0.629 0.876
H6 -1.080 0.629 -0.876
H7 1.080 -0.629 0.876
H8 1.080 -0.629 -0.876
H9 -0.196 2.802 0.000
H10 1.067 1.942 0.881
H11 1.067 1.942 -0.881
H12 0.196 -2.802 0.000
H13 -1.067 -1.942 0.881
H14 -1.067 -1.942 -0.881

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52621.52632.53881.09461.09462.15062.15062.17942.17002.17003.49232.79842.7984
C21.52622.53881.52632.15062.15061.09461.09463.49232.79842.79842.17942.17002.1700
C31.52632.53883.90142.15752.15752.75942.75941.09131.09201.09204.71184.21824.2182
C42.53881.52633.90142.75942.75942.15752.15754.71184.21824.21821.09131.09201.0920
H51.09462.15062.15752.75941.75212.49953.05242.50432.51703.06983.76412.57103.1143
H61.09462.15062.15752.75941.75213.05242.49952.50433.06982.51703.76413.11432.5710
H72.15061.09462.75942.15752.49953.05241.75213.76412.57103.11432.50432.51703.0698
H82.15061.09462.75942.15753.05242.49951.75213.76413.11432.57102.50433.06982.5170
H92.17943.49231.09134.71182.50432.50433.76413.76411.76441.76445.61804.90344.9034
H102.17002.79841.09204.21822.51703.06982.57103.11431.76441.76274.90344.43214.7698
H112.17002.79841.09204.21823.06982.51703.11432.57101.76441.76274.90344.76984.4321
H123.49232.17944.71181.09133.76413.76412.50432.50435.61804.90344.90341.76441.7644
H132.79842.17004.21821.09202.57103.11432.51703.06984.90344.43214.76981.76441.7627
H142.79842.17004.21821.09203.11432.57103.06982.51704.90344.76984.43211.76441.7627

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.553 C1 C2 H7 109.176
C1 C2 H8 109.176 C1 C3 H9 111.652
C1 C3 H11 110.863 C1 C3 H12 30.957
C2 C1 C3 112.553 C2 C1 H5 109.176
C2 C1 H6 109.176 C2 C4 H10 17.328
C2 C4 H13 110.863 C2 C4 H14 110.863
C3 C1 H5 109.712 C3 C1 H6 109.712
C4 C2 H7 109.712 C4 C2 H8 109.712
H5 C1 H6 106.316 H7 C2 H8 106.316
H9 C3 H11 107.831 H9 C3 H12 142.610
H10 C4 H13 94.094 H10 C4 H14 114.122
H11 C3 H12 93.624 H13 C4 H14 107.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-157.988904
Energy at 298.15K 
Nuclear repulsion energy132.828884
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 MP2/6-31G(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 3207 3029 20.33      
2 A 3193 3015 0.10      
3 A 3145 2971 15.12      
4 A 3106 2934 18.45      
5 A 3097 2925 17.15      
6 A 1546 1460 1.53      
7 A 1535 1450 3.35      
8 A 1517 1432 0.01      
9 A 1433 1354 3.54      
10 A 1396 1319 0.46      
11 A 1330 1256 0.31      
12 A 1213 1146 0.03      
13 A 1122 1060 0.08      
14 A 1006 950 0.12      
15 A 856 808 0.01      
16 A 811 766 1.79      
17 A 326 308 0.05      
18 A 284 268 0.02      
19 A 115 109 0.00      
20 B 3199 3022 31.92      
21 B 3193 3016 46.94      
22 B 3152 2977 20.42      
23 B 3104 2931 15.58      
24 B 3096 2924 20.05      
25 B 1537 1451 8.29      
26 B 1530 1445 8.20      
27 B 1512 1428 0.23      
28 B 1433 1354 5.70      
29 B 1384 1308 2.44      
30 B 1306 1234 0.47      
31 B 1171 1106 2.61      
32 B 996 940 1.31      
33 B 977 922 2.81      
34 B 757 715 4.29      
35 B 436 412 0.55      
36 B 220 208 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29619.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 27975.8 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 MP2/6-31G(2df,p)
ABC
0.78222 0.12198 0.11444

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability