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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -156.088077 |
Energy at 298.15K | -156.094455 |
HF Energy | -155.545599 |
Nuclear repulsion energy | 109.372007 |
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' | 3311 | 3146 | 8.80 | |||
2 | A' | 3203 | 3043 | 20.82 | |||
3 | A' | 3199 | 3040 | 13.03 | |||
4 | A' | 3184 | 3025 | 6.42 | |||
5 | A' | 3164 | 3007 | 11.88 | |||
6 | A' | 3057 | 2905 | 29.74 | |||
7 | A' | 1544 | 1467 | 9.04 | |||
8 | A' | 1520 | 1445 | 0.86 | |||
9 | A' | 1491 | 1417 | 16.04 | |||
10 | A' | 1429 | 1358 | 1.86 | |||
11 | A' | 1360 | 1292 | 0.07 | |||
12 | A' | 1317 | 1251 | 2.42 | |||
13 | A' | 1175 | 1116 | 0.28 | |||
14 | A' | 1134 | 1078 | 0.46 | |||
15 | A' | 1004 | 954 | 3.83 | |||
16 | A' | 898 | 853 | 4.77 | |||
17 | A' | 516 | 490 | 0.68 | |||
18 | A' | 290 | 276 | 0.24 | |||
19 | A" | 3123 | 2968 | 18.48 | |||
20 | A" | 1493 | 1419 | 6.91 | |||
21 | A" | 1050 | 998 | 9.49 | |||
22 | A" | 1030 | 979 | 24.32 | |||
23 | A" | 781 | 742 | 46.62 | |||
24 | A" | 752 | 715 | 4.61 | |||
25 | A" | 559 | 532 | 6.02 | |||
26 | A" | 227 | 215 | 1.92 | |||
27 | A" | 151 | 143 | 0.78 |
A | B | C |
---|---|---|
1.27040 | 0.13437 | 0.12431 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.363 | -1.402 | 0.000 |
C2 | 0.150 | -0.742 | 0.000 |
C3 | 0.000 | 0.627 | 0.000 |
C4 | -1.321 | 1.329 | 0.000 |
H5 | 2.295 | -0.848 | 0.000 |
H6 | 1.417 | -2.483 | 0.000 |
H7 | -0.758 | -1.345 | 0.000 |
H8 | 0.897 | 1.243 | 0.000 |
H9 | -2.147 | 0.614 | 0.000 |
H10 | -1.427 | 1.974 | 0.880 |
H11 | -1.427 | 1.974 | -0.880 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3811 | 2.4444 | 3.8293 | 1.0845 | 1.0822 | 2.1214 | 2.6863 | 4.0477 | 4.4672 | 4.4672 | C2 | 1.3811 | 1.3774 | 2.5404 | 2.1483 | 2.1534 | 1.0896 | 2.1216 | 2.6672 | 3.2616 | 3.2616 | C3 | 2.4444 | 1.3774 | 1.4960 | 2.7287 | 3.4178 | 2.1129 | 1.0884 | 2.1473 | 2.1507 | 2.1507 | C4 | 3.8293 | 2.5404 | 1.4960 | 4.2214 | 4.6937 | 2.7331 | 2.2197 | 1.0931 | 1.0964 | 1.0964 | H5 | 1.0845 | 2.1483 | 2.7287 | 4.2214 | 1.8554 | 3.0933 | 2.5162 | 4.6770 | 4.7536 | 4.7536 | H6 | 1.0822 | 2.1534 | 3.4178 | 4.6937 | 1.8554 | 2.4547 | 3.7625 | 4.7217 | 5.3600 | 5.3600 | H7 | 2.1214 | 1.0896 | 2.1129 | 2.7331 | 3.0933 | 2.4547 | 3.0724 | 2.4015 | 3.4986 | 3.4986 | H8 | 2.6863 | 2.1216 | 1.0884 | 2.2197 | 2.5162 | 3.7625 | 3.0724 | 3.1088 | 2.5903 | 2.5903 | H9 | 4.0477 | 2.6672 | 2.1473 | 1.0931 | 4.6770 | 4.7217 | 2.4015 | 3.1088 | 1.7734 | 1.7734 | H10 | 4.4672 | 3.2616 | 2.1507 | 1.0964 | 4.7536 | 5.3600 | 3.4986 | 2.5903 | 1.7734 | 1.7609 | H11 | 4.4672 | 3.2616 | 2.1507 | 1.0964 | 4.7536 | 5.3600 | 3.4986 | 2.5903 | 1.7734 | 1.7609 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.785 | C1 | C2 | H7 | 117.847 | |
C2 | C1 | H5 | 120.752 | C2 | C1 | H6 | 121.430 | |
C2 | C3 | C4 | 124.228 | C2 | C3 | H8 | 118.252 | |
C3 | C2 | H7 | 117.368 | C3 | C4 | H9 | 111.112 | |
C3 | C4 | H10 | 111.178 | C3 | C4 | H11 | 111.178 | |
C4 | C3 | H8 | 117.520 | H5 | C1 | H6 | 117.818 | |
H9 | C4 | H10 | 108.181 | H9 | C4 | H11 | 108.181 | |
H10 | C4 | H11 | 106.840 |