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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-157.959370
Energy at 298.15K-157.970049
HF Energy-157.308907
Nuclear repulsion energy129.781073
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 CCD/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 122 117 0.00      
Au 233 222 0.00      
Bu 259 247 0.02      
Bg 270 258 0.00      
Ag 429 410 0.00      
Au 741 709 2.05      
Bg 813 778 0.00      
Ag 861 824 0.00      
Au 962 920 0.73      
Bu 984 941 3.22      
Bu 1052 1006 0.10      
Ag 1102 1055 0.00      
Ag 1183 1132 0.00      
Bg 1218 1166 0.00      
Au 1295 1239 0.18      
Bu 1326 1268 5.52      
Bg 1336 1278 0.00      
Ag 1411 1350 0.00      
Bu 1425 1363 2.05      
Ag 1433 1371 0.00      
Ag 1489 1425 0.00      
Bu 1493 1428 1.39      
Bg 1499 1434 0.00      
Au 1500 1435 11.24      
Ag 1507 1442 0.00      
Bu 1511 1446 4.87      
Ag 3050 2918 0.00      
Bu 3055 2923 68.25      
Bu 3059 2927 51.79      
Ag 3062 2929 0.00      
Bg 3085 2951 0.00      
Au 3105 2970 27.24      
Bg 3142 3006 0.00      
Au 3145 3008 99.71      
Ag 3148 3011 0.00      
Bu 3148 3012 70.03      

Unscaled Zero Point Vibrational Energy (zpe) 29224.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 27959.5 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 CCD/cc-pVDZ
ABC
0.77055 0.12006 0.11274

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.424 0.640 0.000
C2 0.424 -0.640 0.000
C3 0.424 1.919 0.000
C4 -0.424 -1.919 0.000
H5 -1.089 0.635 0.886
H6 -1.089 0.635 -0.886
H7 1.089 -0.635 0.886
H8 1.089 -0.635 -0.886
H9 -0.209 2.824 0.000
H10 1.075 1.961 0.893
H11 1.075 1.961 -0.893
H12 0.209 -2.824 0.000
H13 -1.075 -1.961 0.893
H14 -1.075 -1.961 -0.893

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53511.53412.55861.10821.10822.16782.16782.19442.18822.18823.52122.82582.8258
C21.53512.55861.53412.16782.16781.10821.10823.52122.82582.82582.19442.18822.1882
C31.53412.55863.92982.17312.17312.78372.78371.10451.10581.10584.74744.25374.2537
C42.55861.53413.92982.78372.78372.17312.17314.74744.25374.25371.10451.10581.1058
H51.10822.16782.17312.78371.77252.52133.08202.52022.53823.09953.79922.59583.1468
H61.10822.16782.17312.78371.77253.08202.52132.52023.09952.53823.79923.14682.5958
H72.16781.10822.78372.17312.52133.08201.77253.79922.59583.14682.52022.53823.0995
H82.16781.10822.78372.17313.08202.52131.77253.79923.14682.59582.52023.09952.5382
H92.19443.52121.10454.74742.52022.52023.79923.79921.78641.78645.66324.94374.9437
H102.18822.82581.10584.25372.53823.09952.59583.14681.78641.78514.94374.47264.8157
H112.18822.82581.10584.25373.09952.53823.14682.59581.78641.78514.94374.81574.4726
H123.52122.19444.74741.10453.79923.79922.52022.52025.66324.94374.94371.78641.7864
H132.82582.18824.25371.10582.59583.14682.53823.09954.94374.47264.81571.78641.7851
H142.82582.18824.25371.10583.14682.59583.09952.53824.94374.81574.47261.78641.7851

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.953 C1 C2 H7 109.126
C1 C2 H8 109.126 C1 C3 H9 111.502
C1 C3 H11 110.932 C1 C3 H12 30.945
C2 C1 C3 112.953 C2 C1 H5 109.126
C2 C1 H6 109.126 C2 C4 H10 17.274
C2 C4 H13 110.932 C2 C4 H14 110.932
C3 C1 H5 109.602 C3 C1 H6 109.602
C4 C2 H7 109.602 C4 C2 H8 109.602
H5 C1 H6 106.205 H7 C2 H8 106.205
H9 C3 H11 107.840 H9 C3 H12 142.447
H10 C4 H13 94.188 H10 C4 H14 114.314
H11 C3 H12 93.710 H13 C4 H14 107.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-157.958221
Energy at 298.15K 
Nuclear repulsion energy131.592966
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 CCD/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 3157 3020 32.43      
2 A 3143 3007 0.90      
3 A 3098 2964 25.39      
4 A 3065 2932 10.60      
5 A 3056 2924 36.46      
6 A 1512 1447 0.19      
7 A 1506 1441 3.95      
8 A 1489 1425 0.13      
9 A 1425 1363 1.75      
10 A 1400 1339 0.26      
11 A 1321 1264 0.20      
12 A 1206 1154 0.05      
13 A 1122 1073 0.05      
14 A 1002 958 0.20      
15 A 851 814 0.01      
16 A 805 770 1.06      
17 A 326 312 0.00      
18 A 274 262 0.03      
19 A 113 108 0.01      
20 B 3149 3013 50.00      
21 B 3144 3008 77.00      
22 B 3103 2969 28.90      
23 B 3061 2929 23.06      
24 B 3053 2921 30.06      
25 B 1506 1441 7.79      
26 B 1499 1434 6.45      
27 B 1485 1420 0.32      
28 B 1431 1369 5.08      
29 B 1377 1317 3.80      
30 B 1295 1239 0.55      
31 B 1166 1115 1.65      
32 B 994 951 1.00      
33 B 970 928 1.31      
34 B 753 720 2.30      
35 B 437 418 0.19      
36 B 222 212 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29256.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 27989.8 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 CCD/cc-pVDZ
ABC
0.77055 0.12006 0.11274

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability