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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-157.999912
Energy at 298.15K-158.010541
HF Energy-157.314108
Nuclear repulsion energy129.816197
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=FULL/aug-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 117 117 0.01      
Au 225 225 0.00      
Bu 257 257 0.00      
Bg 259 259 0.00      
Ag 426 426 0.00      
Au 730 730 1.71      
Bg 806 806 0.00      
Ag 851 851 0.00      
Au 955 955 0.42      
Bu 975 975 3.03      
Bu 1040 1040 0.16      
Ag 1091 1091 0.00      
Ag 1175 1175 0.00      
Bg 1209 1209 0.00      
Au 1286 1286 0.30      
Bu 1316 1316 3.40      
Bg 1327 1327 0.00      
Ag 1399 1399 0.00      
Bu 1410 1410 3.16      
Ag 1413 1413 0.00      
Ag 1482 1482 0.00      
Bu 1484 1484 1.44      
Bg 1493 1493 0.00      
Au 1494 1494 11.18      
Ag 1498 1498 0.00      
Bu 1504 1504 5.65      
Ag 3023 3023 0.00      
Bu 3030 3030 54.17      
Bu 3033 3033 73.32      
Ag 3035 3035 0.00      
Bg 3053 3053 0.00      
Au 3074 3074 21.35      
Bg 3106 3106 0.00      
Au 3110 3110 117.20      
Ag 3114 3114 0.00      
Bu 3114 3114 81.89      

Unscaled Zero Point Vibrational Energy (zpe) 28956.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28956.4 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 CCSD=FULL/aug-cc-pVDZ
ABC
0.77027 0.12010 0.11275

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.425 0.640 0.000
C2 0.425 -0.640 0.000
C3 0.425 1.919 0.000
C4 -0.425 -1.919 0.000
H5 -1.087 0.635 0.886
H6 -1.087 0.635 -0.886
H7 1.087 -0.635 0.886
H8 1.087 -0.635 -0.886
H9 -0.206 2.823 0.000
H10 1.075 1.959 0.892
H11 1.075 1.959 -0.892
H12 0.206 -2.823 0.000
H13 -1.075 -1.959 0.892
H14 -1.075 -1.959 -0.892

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53601.53582.55811.10601.10602.16722.16722.19412.18792.18793.51952.82352.8235
C21.53602.55811.53582.16722.16721.10601.10603.51952.82352.82352.19412.18792.1879
C31.53582.55813.93022.17272.17272.78272.78271.10281.10401.10404.74644.25254.2525
C42.55811.53583.93022.78272.78272.17272.17274.74644.25254.25251.10281.10401.1040
H51.10602.16722.17272.78271.77152.51843.07912.51952.53573.09663.79652.59433.1449
H61.10602.16722.17272.78271.77153.07912.51842.51953.09662.53573.79653.14492.5943
H72.16721.10602.78272.17272.51843.07911.77153.79652.59433.14492.51952.53573.0966
H82.16721.10602.78272.17273.07912.51841.77153.79653.14492.59432.51953.09662.5357
H92.19413.51951.10284.74642.51952.51953.79653.79651.78371.78375.66064.94154.9415
H102.18792.82351.10404.25252.53573.09662.59433.14491.78371.78354.94154.46974.8123
H112.18792.82351.10404.25253.09662.53573.14492.59431.78371.78354.94154.81234.4697
H123.51952.19414.74641.10283.79653.79652.51952.51955.66064.94154.94151.78371.7837
H132.82352.18794.25251.10402.59433.14492.53573.09664.94154.46974.81231.78371.7835
H142.82352.18794.25251.10403.14492.59433.09662.53574.94154.81234.46971.78371.7835

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.767 C1 C2 H7 109.144
C1 C2 H8 109.144 C1 C3 H9 111.454
C1 C3 H11 110.891 C1 C3 H12 30.975
C2 C1 C3 112.767 C2 C1 H5 109.144
C2 C1 H6 109.144 C2 C4 H10 17.314
C2 C4 H13 110.891 C2 C4 H14 110.891
C3 C1 H5 109.578 C3 C1 H6 109.578
C4 C2 H7 109.578 C4 C2 H8 109.578
H5 C1 H6 106.428 H7 C2 H8 106.428
H9 C3 H11 107.850 H9 C3 H12 142.429
H10 C4 H13 94.124 H10 C4 H14 114.247
H11 C3 H12 93.676 H13 C4 H14 107.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-157.998897
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=FULL/aug-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 3124 3124 36.64      
2 A 3110 3110 1.97      
3 A 3069 3069 28.21      
4 A 3038 3038 18.92      
5 A 3029 3029 29.53      
6 A 1508 1508 0.84      
7 A 1501 1501 3.31      
8 A 1482 1482 0.13      
9 A 1412 1412 2.47      
10 A 1383 1383 0.23      
11 A 1310 1310 0.25      
12 A 1198 1198 0.07      
13 A 1109 1109 0.10      
14 A 992 992 0.15      
15 A 842 842 0.02      
16 A 797 797 0.91      
17 A 320 320 0.01      
18 A 277 277 0.01      
19 A 111 111 0.00      
20 B 3116 3116 60.22      
21 B 3110 3110 89.25      
22 B 3073 3073 28.22      
23 B 3035 3035 24.82      
24 B 3027 3027 31.71      
25 B 1499 1499 10.13      
26 B 1493 1493 4.77      
27 B 1479 1479 0.17      
28 B 1416 1416 5.16      
29 B 1367 1367 2.11      
30 B 1285 1285 0.41      
31 B 1157 1157 1.37      
32 B 983 983 1.06      
33 B 962 962 1.11      
34 B 744 744 1.97      
35 B 436 436 0.15      
36 B 215 215 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 29002.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29002.7 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=FULL/aug-cc-pVDZ
ABC
0.77027 0.12010 0.11275

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability