Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -194.134273 |
Energy at 298.15K | -194.138795 |
HF Energy | -194.134273 |
Nuclear repulsion energy | 141.514083 |
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' | 3467 | 3354 | 77.13 | |||
2 | A' | 3158 | 3056 | 19.71 | |||
3 | A' | 3140 | 3038 | 1.06 | |||
4 | A' | 3112 | 3011 | 3.75 | |||
5 | A' | 3017 | 2919 | 20.56 | |||
6 | A' | 2195 | 2124 | 8.38 | |||
7 | A' | 1679 | 1624 | 6.47 | |||
8 | A' | 1481 | 1433 | 10.39 | |||
9 | A' | 1434 | 1387 | 6.40 | |||
10 | A' | 1402 | 1357 | 5.75 | |||
11 | A' | 1268 | 1227 | 0.24 | |||
12 | A' | 1122 | 1086 | 0.15 | |||
13 | A' | 972 | 941 | 19.02 | |||
14 | A' | 901 | 872 | 3.06 | |||
15 | A' | 678 | 656 | 42.09 | |||
16 | A' | 663 | 642 | 2.39 | |||
17 | A' | 375 | 363 | 8.05 | |||
18 | A' | 158 | 153 | 0.40 | |||
19 | A" | 3054 | 2955 | 14.08 | |||
20 | A" | 1483 | 1434 | 6.16 | |||
21 | A" | 1068 | 1033 | 1.17 | |||
22 | A" | 993 | 961 | 0.92 | |||
23 | A" | 752 | 728 | 23.78 | |||
24 | A" | 639 | 618 | 46.68 | |||
25 | A" | 509 | 493 | 14.43 | |||
26 | A" | 278 | 269 | 2.93 | |||
27 | A" | 133 | 129 | 0.74 |
A | B | C |
---|---|---|
0.40697 | 0.11051 | 0.08832 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.172 | -0.893 | 0.000 |
C2 | 2.250 | -0.368 | 0.000 |
C3 | 1.202 | 0.222 | 0.000 |
H4 | 0.117 | 2.055 | 0.000 |
C5 | 0.000 | 0.977 | 0.000 |
H6 | -2.064 | 1.157 | 0.000 |
C7 | -1.234 | 0.459 | 0.000 |
H8 | -0.690 | -1.619 | 0.000 |
H9 | -2.183 | -1.244 | 0.876 |
H10 | -2.183 | -1.244 | -0.876 |
C11 | -1.579 | -0.992 | 0.000 |
H1 | C2 | C3 | H4 | C5 | H6 | C7 | H8 | H9 | H10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0609 | 2.2637 | 4.2453 | 3.6824 | 5.6232 | 4.6092 | 3.9296 | 5.4375 | 5.4375 | 4.7526 | C2 | 1.0609 | 1.2028 | 3.2281 | 2.6216 | 4.5758 | 3.5812 | 3.1948 | 4.6027 | 4.6027 | 3.8799 | C3 | 2.2637 | 1.2028 | 2.1295 | 1.4195 | 3.3975 | 2.4481 | 2.6402 | 3.7917 | 3.7917 | 3.0352 | H4 | 4.2453 | 3.2281 | 2.1295 | 1.0838 | 2.3588 | 2.0910 | 3.7609 | 4.1155 | 4.1155 | 3.4869 | C5 | 3.6824 | 2.6216 | 1.4195 | 1.0838 | 2.0720 | 1.3387 | 2.6860 | 3.2351 | 3.2351 | 2.5242 | H6 | 5.6232 | 4.5758 | 3.3975 | 2.3588 | 2.0720 | 1.0842 | 3.0969 | 2.5582 | 2.5582 | 2.2025 | C7 | 4.6092 | 3.5812 | 2.4481 | 2.0910 | 1.3387 | 1.0842 | 2.1478 | 2.1371 | 2.1371 | 1.4913 | H8 | 3.9296 | 3.1948 | 2.6402 | 3.7609 | 2.6860 | 3.0969 | 2.1478 | 1.7711 | 1.7711 | 1.0882 | H9 | 5.4375 | 4.6027 | 3.7917 | 4.1155 | 3.2351 | 2.5582 | 2.1371 | 1.7711 | 1.7521 | 1.0932 | H10 | 5.4375 | 4.6027 | 3.7917 | 4.1155 | 3.2351 | 2.5582 | 2.1371 | 1.7711 | 1.7521 | 1.0932 | C11 | 4.7526 | 3.8799 | 3.0352 | 3.4869 | 2.5242 | 2.2025 | 1.4913 | 1.0882 | 1.0932 | 1.0932 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C3 | 179.776 | C2 | C3 | C5 | 177.300 | |
C3 | C5 | H4 | 115.923 | C3 | C5 | C7 | 125.110 | |
H4 | C5 | C7 | 118.967 | C5 | C7 | H6 | 117.175 | |
C5 | C7 | C11 | 126.153 | H6 | C7 | C11 | 116.672 | |
C7 | C11 | H8 | 111.793 | C7 | C11 | H9 | 110.615 | |
C7 | C11 | H10 | 110.615 | H8 | C11 | H9 | 108.562 | |
H8 | C11 | H10 | 108.562 | H9 | C11 | H10 | 106.518 |