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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-158.161180
Energy at 298.15K-158.171811
HF Energy-157.356427
Nuclear repulsion energy131.559082
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/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 111 105 0.02      
Au 219 208 0.00      
Bg 252 240 0.00      
Bu 259 246 0.01      
Ag 431 410 0.00      
Au 724 689 2.97      
Bg 813 773 0.00      
Ag 864 822 0.00      
Au 971 924 0.79      
Bu 986 938 5.26      
Bu 1053 1002 0.06      
Ag 1103 1049 0.00      
Ag 1188 1130 0.00      
Bg 1224 1164 0.00      
Au 1306 1243 0.22      
Bu 1327 1262 1.46      
Bg 1350 1284 0.00      
Ag 1408 1340 0.00      
Ag 1419 1350 0.00      
Bu 1422 1352 6.44      
Ag 1504 1431 0.00      
Bu 1510 1437 1.06      
Bg 1525 1451 0.00      
Ag 1527 1452 0.00      
Au 1528 1453 14.83      
Bu 1530 1456 9.85      
Ag 3056 2908 0.00      
Bu 3065 2916 38.23      
Bu 3072 2923 68.34      
Ag 3073 2924 0.00      
Bg 3087 2937 0.00      
Au 3108 2957 20.29      
Bg 3145 2992 0.00      
Au 3147 2994 74.78      
Ag 3151 2998 0.00      
Bu 3152 2999 54.82      

Unscaled Zero Point Vibrational Energy (zpe) 29303.7 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 27879.5 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/aug-cc-pVTZ
ABC
0.79008 0.12341 0.11583

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.421 0.631 0.000
C2 0.421 -0.631 0.000
C3 0.421 1.893 0.000
C4 -0.421 -1.893 0.000
H5 -1.074 0.623 0.874
H6 -1.074 0.623 -0.874
H7 1.074 -0.623 0.874
H8 1.074 -0.623 -0.874
H9 -0.197 2.788 0.000
H10 1.062 1.928 0.879
H11 1.062 1.928 -0.879
H12 0.197 -2.788 0.000
H13 -1.062 -1.928 0.879
H14 -1.062 -1.928 -0.879

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.51641.51702.52391.09121.09122.13752.13752.16872.15702.15703.47422.78042.7804
C21.51642.52391.51702.13752.13751.09121.09123.47422.78042.78042.16872.15702.1570
C31.51702.52393.87862.14732.14732.74242.74241.08751.08851.08854.68644.19174.1917
C42.52391.51703.87862.74242.74242.14732.14734.68644.19174.19171.08751.08851.0885
H51.09122.13752.14732.74241.74832.48263.03642.49402.50283.05573.74342.55083.0951
H61.09122.13752.14732.74241.74833.03642.48262.49403.05572.50283.74343.09512.5508
H72.13751.09122.74242.14732.48263.03641.74833.74342.55083.09512.49402.50283.0557
H82.13751.09122.74242.14733.03642.48261.74833.74343.09512.55082.49403.05572.5028
H92.16873.47421.08754.68642.49402.49403.74343.74341.76001.76005.58994.87444.8744
H102.15702.78041.08854.19172.50283.05572.55083.09511.76001.75804.87444.40194.7400
H112.15702.78041.08854.19173.05572.50283.09512.55081.76001.75804.87444.74004.4019
H123.47422.16874.68641.08753.74343.74342.49402.49405.58994.87444.87441.76001.7600
H132.78042.15704.19171.08852.55083.09512.50283.05574.87444.40194.74001.76001.7580
H142.78042.15704.19171.08853.09512.55083.05572.50284.87444.74004.40191.76001.7580

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.617 C1 C2 H7 109.027
C1 C2 H8 109.027 C1 C3 H9 111.689
C1 C3 H11 110.685 C1 C3 H12 30.951
C2 C1 C3 112.617 C2 C1 H5 109.027
C2 C1 H6 109.027 C2 C4 H10 17.318
C2 C4 H13 110.685 C2 C4 H14 110.685
C3 C1 H5 109.755 C3 C1 H6 109.755
C4 C2 H7 109.755 C4 C2 H8 109.755
H5 C1 H6 106.469 H7 C2 H8 106.469
H9 C3 H11 107.963 H9 C3 H12 142.640
H10 C4 H13 93.904 H10 C4 H14 114.001
H11 C3 H12 93.439 H13 C4 H14 107.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-158.160305
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 MP2=FULL/aug-cc-pVTZ
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 3161 3007 23.45      
2 A 3146 2993 1.16      
3 A 3102 2951 21.46      
4 A 3076 2926 25.20      
5 A 3061 2912 16.05      
6 A 1538 1464 1.13      
7 A 1525 1451 4.55      
8 A 1507 1434 0.13      
9 A 1422 1352 4.58      
10 A 1390 1323 0.32      
11 A 1326 1262 0.34      
12 A 1211 1152 0.03      
13 A 1119 1064 0.15      
14 A 1001 952 0.16      
15 A 854 813 0.05      
16 A 803 764 1.42      
17 A 316 300 0.03      
18 A 279 266 0.01      
19 A 107 102 0.01      
20 B 3154 3000 38.53      
21 B 3146 2993 57.83      
22 B 3107 2956 23.88      
23 B 3074 2925 21.37      
24 B 3063 2914 26.71      
25 B 1528 1454 11.04      
26 B 1524 1450 9.68      
27 B 1503 1430 0.71      
28 B 1425 1355 6.43      
29 B 1379 1312 0.60      
30 B 1305 1241 0.29      
31 B 1169 1112 1.86      
32 B 994 946 1.04      
33 B 976 929 2.46      
34 B 745 709 3.23      
35 B 438 417 0.31      
36 B 203 193 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29336.6 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 27910.9 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 MP2=FULL/aug-cc-pVTZ
ABC
0.79008 0.12341 0.11583

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability