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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-157.909691
Energy at 298.15K-157.920390
HF Energy-157.309401
Nuclear repulsion energy130.221766
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 125 119 0.00      
Au 238 226 0.00      
Bu 257 245 0.03      
Bg 277 263 0.00      
Ag 429 408 0.00      
Au 744 707 2.81      
Bg 813 773 0.00      
Ag 865 822 0.00      
Au 961 913 1.01      
Bu 982 933 4.64      
Bu 1058 1006 0.13      
Ag 1109 1054 0.00      
Ag 1182 1123 0.00      
Bg 1213 1153 0.00      
Au 1292 1228 0.13      
Bu 1315 1250 4.57      
Bg 1334 1268 0.00      
Ag 1400 1330 0.00      
Bu 1414 1344 3.06      
Ag 1418 1348 0.00      
Ag 1484 1411 0.00      
Bu 1490 1416 1.06      
Bg 1499 1424 0.00      
Au 1500 1426 13.29      
Ag 1506 1431 0.00      
Bu 1508 1433 6.64      
Ag 3072 2920 0.00      
Bu 3078 2926 60.78      
Bu 3082 2929 52.92      
Ag 3083 2930 0.00      
Bg 3117 2962 0.00      
Au 3138 2982 28.42      
Bg 3178 3021 0.00      
Au 3180 3022 79.00      
Ag 3183 3025 0.00      
Bu 3184 3026 57.37      

Unscaled Zero Point Vibrational Energy (zpe) 29353.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 27897.1 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/cc-pVDZ
ABC
0.77458 0.12102 0.11362

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.423 0.637 0.000
C2 0.423 -0.637 0.000
C3 0.423 1.911 0.000
C4 -0.423 -1.911 0.000
H5 -1.086 0.631 0.884
H6 -1.086 0.631 -0.884
H7 1.086 -0.631 0.884
H8 1.086 -0.631 -0.884
H9 -0.205 2.816 0.000
H10 1.073 1.951 0.890
H11 1.073 1.951 -0.890
H12 0.205 -2.816 0.000
H13 -1.073 -1.951 0.890
H14 -1.073 -1.951 -0.890

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52951.52892.54811.10551.10552.16052.16052.18962.18042.18043.50982.81282.8128
C21.52952.54811.52892.16052.16051.10551.10553.50982.81282.81282.18962.18042.1804
C31.52892.54813.91422.16762.16762.77162.77161.10151.10271.10274.73184.23574.2357
C42.54811.52893.91422.77162.77162.16762.16764.73184.23574.23571.10151.10271.1027
H51.10552.16052.16762.77161.76832.51263.07252.51672.53083.09073.78542.58153.1323
H61.10552.16052.16762.77161.76833.07252.51262.51673.09072.53083.78543.13232.5815
H72.16051.10552.77162.16762.51263.07251.76833.78542.58153.13232.51672.53083.0907
H82.16051.10552.77162.16763.07252.51261.76833.78543.13232.58152.51673.09072.5308
H92.18963.50981.10154.73182.51672.51673.78543.78541.78131.78135.64684.92614.9261
H102.18042.81281.10274.23572.53083.09072.58153.13231.78131.77974.92614.45264.7951
H112.18042.81281.10274.23573.09072.53083.13232.58151.78131.77974.92614.79514.4526
H123.50982.18964.73181.10153.78543.78542.51672.51675.64684.92614.92611.78131.7813
H132.81282.18044.23571.10272.58153.13232.53083.09074.92614.45264.79511.78131.7797
H142.81282.18044.23571.10273.13232.58153.09072.53084.92614.79514.45261.78131.7797

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.847 C1 C2 H7 109.087
C1 C2 H8 109.087 C1 C3 H9 111.665
C1 C3 H11 110.868 C1 C3 H12 30.946
C2 C1 C3 112.847 C2 C1 H5 109.087
C2 C1 H6 109.087 C2 C4 H10 17.287
C2 C4 H13 110.868 C2 C4 H14 110.868
C3 C1 H5 109.692 C3 C1 H6 109.692
C4 C2 H7 109.692 C4 C2 H8 109.692
H5 C1 H6 106.216 H7 C2 H8 106.216
H9 C3 H11 107.832 H9 C3 H12 142.611
H10 C4 H13 94.106 H10 C4 H14 114.248
H11 C3 H12 93.630 H13 C4 H14 107.609
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-157.908653
Energy at 298.15K 
Nuclear repulsion energy132.112473
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/cc-pVDZ
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 3193 3035 25.54      
2 A 3178 3021 0.45      
3 A 3129 2973 21.36      
4 A 3086 2933 14.62      
5 A 3079 2926 32.06      
6 A 1512 1437 0.78      
7 A 1504 1429 4.20      
8 A 1485 1412 0.01      
9 A 1413 1343 2.48      
10 A 1388 1319 0.26      
11 A 1318 1253 0.24      
12 A 1201 1141 0.03      
13 A 1128 1072 0.06      
14 A 1000 950 0.17      
15 A 855 813 0.04      
16 A 807 767 1.40      
17 A 329 313 0.01      
18 A 279 265 0.03      
19 A 116 110 0.01      
20 B 3185 3027 40.25      
21 B 3179 3021 61.60      
22 B 3135 2979 27.83      
23 B 3084 2931 21.98      
24 B 3075 2923 28.87      
25 B 1505 1430 8.54      
26 B 1498 1424 8.67      
27 B 1480 1406 0.43      
28 B 1419 1349 5.87      
29 B 1367 1299 2.88      
30 B 1292 1228 0.62      
31 B 1163 1105 2.03      
32 B 999 950 1.41      
33 B 968 920 1.85      
34 B 753 716 3.17      
35 B 437 415 0.33      
36 B 226 215 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 29381.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 27924.4 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 MP2=FULL/cc-pVDZ
ABC
0.77458 0.12102 0.11362

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability