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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD=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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-157.971927
Energy at 298.15K-157.982610
HF Energy-157.309034
Nuclear repulsion energy129.873873
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/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 123 123 0.00      
Au 233 233 0.00      
Bu 259 259 0.02      
Bg 271 271 0.00      
Ag 429 429 0.00      
Au 741 741 2.01      
Bg 813 813 0.00      
Ag 861 861 0.00      
Au 962 962 0.72      
Bu 984 984 3.18      
Bu 1051 1051 0.10      
Ag 1102 1102 0.00      
Ag 1183 1183 0.00      
Bg 1218 1218 0.00      
Au 1295 1295 0.19      
Bu 1325 1325 5.67      
Bg 1335 1335 0.00      
Ag 1410 1410 0.00      
Bu 1424 1424 1.98      
Ag 1432 1432 0.00      
Ag 1489 1489 0.00      
Bu 1493 1493 1.35      
Bg 1499 1499 0.00      
Au 1501 1501 11.16      
Ag 1507 1507 0.00      
Bu 1511 1511 4.76      
Ag 3046 3046 0.00      
Bu 3051 3051 72.27      
Bu 3057 3057 51.19      
Ag 3060 3060 0.00      
Bg 3079 3079 0.00      
Au 3100 3100 27.91      
Bg 3137 3137 0.00      
Au 3140 3140 103.29      
Ag 3143 3143 0.00      
Bu 3144 3144 72.83      

Unscaled Zero Point Vibrational Energy (zpe) 29204.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29204.0 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/cc-pVDZ
ABC
0.77155 0.12025 0.11292

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.423 0.639 0.000
C2 0.423 -0.639 0.000
C3 0.423 1.917 0.000
C4 -0.423 -1.917 0.000
H5 -1.088 0.634 0.886
H6 -1.088 0.634 -0.886
H7 1.088 -0.634 0.886
H8 1.088 -0.634 -0.886
H9 -0.209 2.822 0.000
H10 1.075 1.959 0.892
H11 1.075 1.959 -0.892
H12 0.209 -2.822 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
C11.53381.53292.55651.10771.10772.16632.16632.19312.18672.18673.51872.82362.8236
C21.53382.55651.53292.16632.16631.10771.10773.51872.82362.82362.19312.18672.1867
C31.53292.55653.92662.17172.17172.78152.78151.10391.10521.10524.74404.25044.2504
C42.55651.53293.92662.78152.78152.17172.17174.74404.25044.25041.10391.10521.1052
H51.10772.16632.17172.78151.77152.51973.08012.51882.53673.09763.79652.59363.1443
H61.10772.16632.17172.78151.77153.08012.51972.51883.09762.53673.79653.14432.5936
H72.16631.10772.78152.17172.51973.08011.77153.79652.59363.14432.51882.53673.0976
H82.16631.10772.78152.17173.08012.51971.77153.79653.14432.59362.51883.09762.5367
H92.19313.51871.10394.74402.51882.51883.79653.79651.78531.78535.65944.94024.9402
H102.18672.82361.10524.25042.53673.09762.59363.14431.78531.78394.94024.46924.8121
H112.18672.82361.10524.25043.09762.53673.14432.59361.78531.78394.94024.81214.4692
H123.51872.19314.74401.10393.79653.79652.51882.51885.65944.94024.94021.78531.7853
H132.82362.18674.25041.10522.59363.14432.53673.09764.94024.46924.81211.78531.7839
H142.82362.18674.25041.10523.14432.59363.09762.53674.94024.81214.46921.78531.7839

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.948 C1 C2 H7 109.128
C1 C2 H8 109.128 C1 C3 H9 111.522
C1 C3 H11 110.935 C1 C3 H12 30.944
C2 C1 C3 112.948 C2 C1 H5 109.128
C2 C1 H6 109.128 C2 C4 H10 17.273
C2 C4 H13 110.935 C2 C4 H14 110.935
C3 C1 H5 109.606 C3 C1 H6 109.606
C4 C2 H7 109.606 C4 C2 H8 109.606
H5 C1 H6 106.198 H7 C2 H8 106.198
H9 C3 H11 107.832 H9 C3 H12 142.466
H10 C4 H13 94.191 H10 C4 H14 114.318
H11 C3 H12 93.712 H13 C4 H14 107.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-157.970769
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/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 3153 3153 33.81      
2 A 3139 3139 0.89      
3 A 3093 3093 26.55      
4 A 3063 3063 11.68      
5 A 3053 3053 36.16      
6 A 1512 1512 0.22      
7 A 1506 1506 3.86      
8 A 1489 1489 0.12      
9 A 1424 1424 1.70      
10 A 1399 1399 0.30      
11 A 1320 1320 0.20      
12 A 1205 1205 0.04      
13 A 1122 1122 0.05      
14 A 1002 1002 0.20      
15 A 851 851 0.01      
16 A 805 805 1.05      
17 A 327 327 0.00      
18 A 274 274 0.03      
19 A 113 113 0.01      
20 B 3145 3145 51.61      
21 B 3140 3140 79.90      
22 B 3098 3098 30.11      
23 B 3059 3059 23.70      
24 B 3049 3049 30.80      
25 B 1506 1506 7.66      
26 B 1499 1499 6.45      
27 B 1485 1485 0.30      
28 B 1430 1430 5.05      
29 B 1376 1376 3.94      
30 B 1294 1294 0.56      
31 B 1165 1165 1.63      
32 B 993 993 1.01      
33 B 970 970 1.29      
34 B 753 753 2.27      
35 B 437 437 0.19      
36 B 223 223 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29235.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29235.5 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 CCSD=FULL/cc-pVDZ
ABC
0.77155 0.12025 0.11292

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability