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All results from a given calculation for C5H10 (2-Butene, 2-methyl-)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-33.559693
Energy at 298.15K-33.569301
HF Energy-33.150093
Nuclear repulsion energy95.672196
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 MP2/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3156 3049 68.73      
2 A 3140 3034 64.89      
3 A 3127 3022 39.79      
4 A 3120 3015 6.66      
5 A 3026 2924 35.12      
6 A 3021 2919 63.70      
7 A 3013 2911 55.90      
8 A 1703 1645 0.94      
9 A 1532 1480 13.92      
10 A 1530 1478 2.41      
11 A 1519 1468 2.20      
12 A 1466 1417 2.60      
13 A 1456 1407 5.41      
14 A 1446 1397 5.18      
15 A 1392 1345 2.62      
16 A 1254 1212 4.70      
17 A 1147 1108 7.33      
18 A 1086 1050 6.81      
19 A 987 954 1.27      
20 A 974 941 2.22      
21 A 757 731 1.40      
22 A 511 494 2.00      
23 A 372 360 0.14      
24 A 291 282 0.08      
25 A 3105 3000 76.84      
26 A 3102 2998 65.21      
27 A 3099 2994 15.83      
28 A 1514 1463 25.74      
29 A 1505 1454 0.11      
30 A 1498 1447 2.39      
31 A 1126 1088 0.04      
32 A 1075 1038 0.80      
33 A 1035 1000 3.66      
34 A 815 787 27.89      
35 A 428 413 4.69      
36 A 253 244 2.95      
37 A 177 171 1.51      
38 A 107 103 0.14      
39 A 88 85 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 29973.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28963.0 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 MP2/CEP-31G
ABC
0.25394 0.11076 0.08071

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.549 0.480 0.000
H2 -1.988 -0.537 0.000
H3 -1.927 1.023 0.896
H4 -1.927 1.023 -0.896
C5 0.321 -2.151 0.000
H6 0.708 -2.686 -0.897
H7 0.708 -2.686 0.897
H8 -0.783 -2.240 0.000
C9 0.793 -0.681 0.000
H10 1.889 -0.537 0.000
C11 0.000 0.466 0.000
C12 0.654 1.871 0.000
H13 1.762 1.797 0.000
H14 0.340 2.452 0.897
H15 0.340 2.452 -0.897

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 C11 C12 H13 H14 H15
C11.10771.11351.11353.22893.99073.99072.82562.61423.58581.54932.60563.56332.87412.8741
H21.10771.79971.79972.81793.56263.56262.08582.78493.87712.22653.57474.41693.89313.8931
H31.11351.79971.79263.99144.88984.54933.57103.33184.21862.19662.86073.87382.67973.2241
H41.11351.79971.79263.99144.54934.88983.57103.33184.21862.19662.86073.87383.22412.6797
C53.22892.81793.99143.99141.11321.11321.10831.54472.25012.63694.03594.20344.68984.6898
H63.99073.56264.88984.54931.11321.79321.79652.19862.61083.35254.64454.69235.45435.1511
H73.99073.56264.54934.88981.11321.79321.79652.19862.61083.35254.64454.69235.15115.4543
H82.82562.08583.57103.57101.10831.79651.79652.21723.16852.81644.35444.77234.90674.9067
C92.61422.78493.33183.33181.54472.19862.19862.21721.10531.39392.55502.66053.28953.2895
H103.58583.87714.21864.21862.25012.61082.61083.16851.10532.13892.70622.33833.48403.4840
C111.54932.22652.19662.19662.63693.35253.35252.81641.39392.13891.54992.20842.20552.2055
C122.60563.57472.86072.86074.03594.64454.64454.35442.55502.70621.54991.10971.11371.1137
H133.56334.41693.87383.87384.20344.69234.69234.77232.66052.33832.20841.10971.80351.8035
H142.87413.89312.67973.22414.68985.45435.15114.90673.28953.48402.20551.11371.80351.7931
H152.87413.89313.22412.67974.68985.15115.45434.90673.28953.48402.20551.11371.80351.7931

picture of 2-Butene, 2-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C11 C9 125.219 C1 C11 C12 114.433
H2 C1 H3 108.240 H2 C1 H4 108.240
H2 C1 C11 112.796 H3 C1 H4 107.210
H3 C1 C11 110.086 H4 C1 C11 110.086
C5 C9 H10 115.222 C5 C9 C11 127.540
H6 C5 H7 107.302 H6 C5 H8 107.936
H6 C5 C9 110.570 H7 C5 H8 107.936
H7 C5 C9 110.570 H8 C5 C9 112.340
C9 C11 C12 120.348 H10 C9 C11 117.238
C11 C12 H13 111.190 C11 C12 H14 110.729
C11 C12 H15 110.729 H13 C12 H14 108.415
H13 C12 H15 108.415 H14 C12 H15 107.232
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability