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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-158.027665
Energy at 298.15K-158.038333
HF Energy-157.351008
Nuclear repulsion energy130.689567
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/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 111 106 0.01      
Au 228 218 0.00      
Bg 257 245 0.00      
Bu 261 249 0.01      
Ag 431 411 0.00      
Au 750 716 1.16      
Bg 829 791 0.00      
Ag 861 822 0.00      
Au 979 934 0.35      
Bu 995 950 2.89      
Bu 1043 995 0.01      
Ag 1094 1045 0.00      
Ag 1199 1144 0.00      
Bg 1240 1183 0.00      
Au 1313 1253 0.44      
Bg 1350 1288 0.00      
Bu 1351 1289 3.40      
Ag 1438 1372 0.00      
Bu 1448 1382 3.61      
Ag 1449 1383 0.00      
Ag 1515 1446 0.00      
Bu 1517 1448 1.33      
Bg 1524 1454 0.00      
Au 1524 1454 11.68      
Ag 1530 1460 0.00      
Bu 1537 1467 6.29      
Ag 3048 2909 0.00      
Bu 3054 2915 24.14      
Bu 3056 2917 99.39      
Ag 3057 2918 0.00      
Bg 3075 2935 0.00      
Au 3096 2955 16.26      
Bg 3126 2983 0.00      
Au 3131 2988 126.87      
Ag 3132 2989 0.00      
Bu 3133 2990 84.50      

Unscaled Zero Point Vibrational Energy (zpe) 29338.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 28001.0 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/TZVP
ABC
0.78380 0.12132 0.11395

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.637 0.000
C2 0.422 -0.637 0.000
C3 0.422 1.910 0.000
C4 -0.422 -1.910 0.000
H5 -1.077 0.631 0.878
H6 -1.077 0.631 -0.878
H7 1.077 -0.631 0.878
H8 1.077 -0.631 -0.878
H9 -0.205 2.805 0.000
H10 1.065 1.950 0.883
H11 1.065 1.950 -0.883
H12 0.205 -2.805 0.000
H13 -1.065 -1.950 0.883
H14 -1.065 -1.950 -0.883

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52771.52772.54661.09541.09542.15062.15062.17882.17142.17143.49792.80752.8075
C21.52772.54661.52772.15062.15061.09541.09543.49792.80752.80752.17882.17142.1714
C31.52772.54663.91212.15702.15702.76722.76721.09231.09331.09334.71964.22934.2293
C42.54661.52773.91212.76722.76722.15702.15704.71964.22934.22931.09231.09331.0933
H51.09542.15062.15702.76721.75662.49603.05212.50112.51473.07043.77072.58083.1247
H61.09542.15062.15702.76721.75663.05212.49602.50113.07042.51473.77073.12472.5808
H72.15061.09542.76722.15702.49603.05211.75663.77072.58083.12472.50112.51473.0704
H82.15061.09542.76722.15703.05212.49601.75663.77073.12472.58082.50113.07042.5147
H92.17883.49791.09234.71962.50112.50113.77073.77071.76731.76735.62424.91154.9115
H102.17142.80751.09334.22932.51473.07042.58083.12471.76731.76694.91154.44284.7813
H112.17142.80751.09334.22933.07042.51473.12472.58081.76731.76694.91154.78134.4428
H123.49792.17884.71961.09233.77073.77072.50112.50115.62424.91154.91151.76731.7673
H132.80752.17144.22931.09332.58083.12472.51473.07044.91154.44284.78131.76731.7669
H142.80752.17144.22931.09333.12472.58083.07042.51474.91154.78134.44281.76731.7669

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.914 C1 C2 H7 109.028
C1 C2 H8 109.028 C1 C3 H9 111.447
C1 C3 H11 110.796 C1 C3 H12 30.902
C2 C1 C3 112.914 C2 C1 H5 109.028
C2 C1 H6 109.028 C2 C4 H10 17.281
C2 C4 H13 110.796 C2 C4 H14 110.796
C3 C1 H5 109.531 C3 C1 H6 109.531
C4 C2 H7 109.531 C4 C2 H8 109.531
H5 C1 H6 106.609 H7 C2 H8 106.609
H9 C3 H11 107.922 H9 C3 H12 142.349
H10 C4 H13 94.068 H10 C4 H14 114.112
H11 C3 H12 93.624 H13 C4 H14 107.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-158.026620
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/TZVP
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 3143 2999 39.15      
2 A 3128 2985 0.97      
3 A 3089 2948 28.12      
4 A 3060 2920 19.73      
5 A 3051 2912 27.32      
6 A 1538 1468 0.11      
7 A 1530 1460 4.16      
8 A 1512 1443 0.07      
9 A 1449 1383 2.51      
10 A 1417 1353 0.43      
11 A 1335 1274 0.23      
12 A 1226 1170 0.08      
13 A 1114 1063 0.09      
14 A 1012 966 0.17      
15 A 851 812 0.00      
16 A 816 779 0.73      
17 A 323 308 0.00      
18 A 281 268 0.00      
19 A 117 111 0.00      
20 B 3135 2992 62.01      
21 B 3129 2987 95.46      
22 B 3093 2952 25.74      
23 B 3057 2918 23.69      
24 B 3050 2911 29.58      
25 B 1530 1461 8.99      
26 B 1523 1454 6.64      
27 B 1508 1440 0.50      
28 B 1453 1387 5.55      
29 B 1402 1338 2.06      
30 B 1314 1254 0.34      
31 B 1181 1127 1.41      
32 B 991 946 0.06      
33 B 983 938 1.73      
34 B 757 723 1.53      
35 B 444 423 0.08      
36 B 209 200 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29375.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 28036.0 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/TZVP
ABC
0.78380 0.12132 0.11395

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability