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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD/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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-158.047230
Energy at 298.15K-158.057907
HF Energy-157.320573
Nuclear repulsion energy130.574356
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 CCSD/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 121 115 0.01      
Au 230 217 0.00      
Bu 259 245 0.05      
Bg 267 252 0.00      
Ag 428 405 0.00      
Au 742 702 3.08      
Bg 820 775 0.00      
Ag 862 815 0.00      
Au 973 920 0.93      
Bu 994 940 5.13      
Bu 1047 990 0.04      
Ag 1097 1037 0.00      
Ag 1193 1128 0.00      
Bg 1234 1167 0.00      
Au 1313 1241 0.10      
Bu 1344 1271 3.75      
Bg 1354 1280 0.00      
Ag 1429 1351 0.00      
Ag 1445 1366 0.00      
Bu 1446 1367 3.56      
Ag 1522 1439 0.00      
Bu 1525 1442 1.38      
Bg 1532 1449 0.00      
Au 1534 1450 10.81      
Ag 1539 1455 0.00      
Bu 1546 1461 4.69      
Ag 3070 2903 0.00      
Bu 3077 2910 31.57      
Bu 3081 2913 61.48      
Ag 3082 2914 0.00      
Bg 3101 2932 0.00      
Au 3122 2951 18.49      
Bg 3156 2984 0.00      
Au 3160 2987 84.69      
Ag 3160 2988 0.00      
Bu 3161 2989 59.54      

Unscaled Zero Point Vibrational Energy (zpe) 29481.5 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 27874.7 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 CCSD/6-31G(2df,p)
ABC
0.78035 0.12126 0.11379

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.424 0.637 0.000
C2 0.424 -0.637 0.000
C3 0.424 1.910 0.000
C4 -0.424 -1.910 0.000
H5 -1.081 0.632 0.877
H6 -1.081 0.632 -0.877
H7 1.081 -0.632 0.877
H8 1.081 -0.632 -0.877
H9 -0.200 2.807 0.000
H10 1.068 1.951 0.883
H11 1.068 1.951 -0.883
H12 0.200 -2.807 0.000
H13 -1.068 -1.951 0.883
H14 -1.068 -1.951 -0.883

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53001.52972.54691.09591.09592.15522.15522.18172.17532.17533.49992.80872.8087
C21.53002.54691.52972.15522.15521.09591.09593.49992.80872.80872.18172.17532.1753
C31.52972.54693.91312.16042.16042.76842.76841.09271.09361.09364.72244.23214.2321
C42.54691.52973.91312.76842.76842.16042.16044.72244.23214.23211.09271.09361.0936
H51.09592.15522.16042.76841.75362.50513.05792.50502.52173.07483.77342.58283.1251
H61.09592.15522.16042.76841.75363.05792.50512.50503.07482.52173.77343.12512.5828
H72.15521.09592.76842.16042.50513.05791.75363.77342.58283.12512.50502.52173.0748
H82.15521.09592.76842.16043.05792.50511.75363.77343.12512.58282.50503.07482.5217
H92.18173.49991.09274.72242.50502.50503.77343.77341.76681.76685.62834.91604.9160
H102.17532.80871.09364.23212.52173.07482.58283.12511.76681.76534.91604.44794.7854
H112.17532.80871.09364.23213.07482.52173.12512.58281.76681.76534.91604.78544.4479
H123.49992.18174.72241.09273.77343.77342.50502.50505.62834.91604.91601.76681.7668
H132.80872.17534.23211.09362.58283.12512.52173.07484.91604.44794.78541.76681.7653
H142.80872.17534.23211.09363.12512.58283.07482.52174.91604.78544.44791.76681.7653

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.689 C1 C2 H7 109.202
C1 C2 H8 109.202 C1 C3 H9 111.514
C1 C3 H11 110.943 C1 C3 H12 30.943
C2 C1 C3 112.689 C2 C1 H5 109.202
C2 C1 H6 109.202 C2 C4 H10 17.306
C2 C4 H13 110.943 C2 C4 H14 110.943
C3 C1 H5 109.633 C3 C1 H6 109.633
C4 C2 H7 109.633 C4 C2 H8 109.633
H5 C1 H6 106.277 H7 C2 H8 106.277
H9 C3 H11 107.825 H9 C3 H12 142.457
H10 C4 H13 94.200 H10 C4 H14 114.198
H11 C3 H12 93.723 H13 C4 H14 107.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-158.046251
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 CCSD/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 3172 2999 28.56      
2 A 3157 2985 0.37      
3 A 3113 2944 20.20      
4 A 3086 2918 14.37      
5 A 3076 2909 23.07      
6 A 1547 1462 0.86      
7 A 1540 1456 3.34      
8 A 1522 1439 0.11      
9 A 1446 1367 2.76      
10 A 1412 1335 0.38      
11 A 1336 1264 0.29      
12 A 1221 1154 0.05      
13 A 1117 1056 0.07      
14 A 1010 955 0.16      
15 A 853 806 0.00      
16 A 810 766 1.41      
17 A 324 307 0.03      
18 A 278 263 0.01      
19 A 113 107 0.00      
20 B 3163 2991 43.04      
21 B 3159 2987 64.82      
22 B 3119 2949 22.94      
23 B 3083 2915 17.65      
24 B 3074 2906 21.93      
25 B 1540 1456 7.79      
26 B 1532 1449 6.27      
27 B 1519 1436 0.19      
28 B 1448 1369 5.13      
29 B 1398 1322 2.95      
30 B 1312 1241 0.40      
31 B 1177 1113 2.21      
32 B 991 937 0.76      
33 B 981 927 2.39      
34 B 759 717 3.30      
35 B 437 413 0.37      
36 B 217 206 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29519.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 27911.1 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 CCSD/6-31G(2df,p)
ABC
0.78035 0.12126 0.11379

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability