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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-157.933375
Energy at 298.15K-157.944092
HF Energy-157.314769
Nuclear repulsion energy131.014275
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=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 120 112 0.01      
Au 235 220 0.00      
Bu 264 248 0.00      
Bg 269 252 0.00      
Ag 436 409 0.00      
Au 753 707 2.00      
Bg 833 782 0.00      
Ag 872 819 0.00      
Au 983 923 0.57      
Bu 1003 942 4.87      
Bu 1061 996 0.11      
Ag 1114 1046 0.00      
Ag 1205 1132 0.00      
Bg 1248 1172 0.00      
Au 1322 1241 0.65      
Bu 1353 1271 2.06      
Bg 1359 1276 0.00      
Ag 1439 1351 0.00      
Ag 1456 1368 0.00      
Bu 1458 1370 6.74      
Ag 1534 1441 0.00      
Bu 1537 1444 2.07      
Bg 1546 1452 0.00      
Au 1547 1453 15.96      
Ag 1550 1456 0.00      
Bu 1555 1460 8.93      
Ag 3102 2913 0.00      
Bu 3109 2920 45.45      
Bu 3113 2924 82.43      
Ag 3114 2924 0.00      
Bg 3146 2955 0.00      
Au 3167 2975 28.77      
Bg 3207 3012 0.00      
Au 3209 3014 93.12      
Ag 3210 3015 0.00      
Bu 3210 3015 67.41      

Unscaled Zero Point Vibrational Energy (zpe) 29817.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 28004.6 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 MP2=FULL/6-31+G**
ABC
0.78782 0.12191 0.11449

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.421 0.635 0.000
C2 0.421 -0.635 0.000
C3 0.421 1.906 0.000
C4 -0.421 -1.906 0.000
H5 -1.075 0.629 0.876
H6 -1.075 0.629 -0.876
H7 1.075 -0.629 0.876
H8 1.075 -0.629 -0.876
H9 -0.203 2.799 0.000
H10 1.062 1.944 0.881
H11 1.062 1.944 -0.881
H12 0.203 -2.799 0.000
H13 -1.062 -1.944 0.881
H14 -1.062 -1.944 -0.881

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52421.52402.54081.09291.09292.14532.14532.17432.16512.16513.49002.79982.7998
C21.52422.54081.52402.14532.14531.09291.09293.49002.79982.79982.17432.16512.1651
C31.52402.54083.90302.15302.15302.75982.75981.08921.08991.08994.70914.21834.2183
C42.54081.52403.90302.75982.75982.15302.15304.70914.21834.21831.08921.08991.0899
H51.09292.14532.15302.75981.75102.49093.04482.49722.50953.06303.76102.57273.1150
H61.09292.14532.15302.75981.75103.04482.49092.49723.06302.50953.76103.11502.5727
H72.14531.09292.75982.15302.49093.04481.75103.76102.57273.11502.49722.50953.0630
H82.14531.09292.75982.15303.04482.49091.75103.76103.11502.57272.49723.06302.5095
H92.17433.49001.08924.70912.49722.49723.76103.76101.76211.76215.61174.89964.8996
H102.16512.79981.08994.21832.50953.06302.57273.11501.76211.76134.89964.43044.7677
H112.16512.79981.08994.21833.06302.50953.11502.57271.76211.76134.89964.76774.4304
H123.49002.17434.70911.08923.76103.76102.49722.49725.61174.89964.89961.76211.7621
H132.79982.16514.21831.08992.57273.11502.50953.06304.89964.43044.76771.76211.7613
H142.79982.16514.21831.08993.11502.57273.06302.50954.89964.76774.43041.76211.7613

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.926 C1 C2 H7 109.003
C1 C2 H8 109.003 C1 C3 H9 111.532
C1 C3 H11 110.757 C1 C3 H12 30.882
C2 C1 C3 112.926 C2 C1 H5 109.003
C2 C1 H6 109.003 C2 C4 H10 17.275
C2 C4 H13 110.757 C2 C4 H14 110.757
C3 C1 H5 109.616 C3 C1 H6 109.616
C4 C2 H7 109.616 C4 C2 H8 109.616
H5 C1 H6 106.468 H7 C2 H8 106.468
H9 C3 H11 107.925 H9 C3 H12 142.413
H10 C4 H13 94.033 H10 C4 H14 114.060
H11 C3 H12 93.587 H13 C4 H14 107.800
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-157.932321
Energy at 298.15K 
Nuclear repulsion energy132.934391
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=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 3222 3026 30.62      
2 A 3206 3011 0.41      
3 A 3157 2965 23.45      
4 A 3118 2928 22.82      
5 A 3107 2918 30.44      
6 A 1559 1465 2.06      
7 A 1549 1455 4.47      
8 A 1533 1439 0.00      
9 A 1458 1369 4.38      
10 A 1419 1332 0.33      
11 A 1344 1262 0.26      
12 A 1232 1157 0.08      
13 A 1132 1064 0.11      
14 A 1021 959 0.09      
15 A 862 810 0.00      
16 A 821 771 1.25      
17 A 329 309 0.01      
18 A 280 263 0.00      
19 A 116 109 0.01      
20 B 3214 3019 45.48      
21 B 3207 3012 74.29      
22 B 3163 2971 30.62      
23 B 3115 2926 26.82      
24 B 3105 2917 32.33      
25 B 1552 1457 10.44      
26 B 1546 1452 10.75      
27 B 1529 1436 0.57      
28 B 1461 1372 7.11      
29 B 1407 1321 1.67      
30 B 1320 1240 0.41      
31 B 1188 1116 1.65      
32 B 1004 943 0.92      
33 B 990 930 2.11      
34 B 765 718 2.61      
35 B 445 418 0.23      
36 B 224 210 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29850.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 28035.1 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=FULL/6-31+G**
ABC
0.78782 0.12191 0.11449

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability