Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -195.214864 |
Energy at 298.15K | -195.225201 |
HF Energy | -195.214864 |
Nuclear repulsion energy | 171.853414 |
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 | 3286 | 2972 | 56.17 | |||
2 | A | 3258 | 2947 | 19.81 | |||
3 | A | 3253 | 2942 | 25.27 | |||
4 | A | 3224 | 2916 | 40.56 | |||
5 | A | 3215 | 2908 | 53.71 | |||
6 | A | 3201 | 2895 | 12.77 | |||
7 | A | 3190 | 2885 | 30.13 | |||
8 | A | 3154 | 2853 | 7.38 | |||
9 | A | 3153 | 2852 | 68.43 | |||
10 | A | 3145 | 2845 | 35.40 | |||
11 | A | 1866 | 1688 | 4.41 | |||
12 | A | 1625 | 1470 | 5.91 | |||
13 | A | 1613 | 1459 | 4.92 | |||
14 | A | 1611 | 1458 | 2.54 | |||
15 | A | 1604 | 1451 | 4.58 | |||
16 | A | 1601 | 1448 | 3.69 | |||
17 | A | 1564 | 1414 | 3.90 | |||
18 | A | 1532 | 1386 | 1.72 | |||
19 | A | 1529 | 1383 | 1.39 | |||
20 | A | 1457 | 1318 | 10.34 | |||
21 | A | 1404 | 1270 | 0.07 | |||
22 | A | 1382 | 1250 | 0.04 | |||
23 | A | 1266 | 1145 | 0.11 | |||
24 | A | 1189 | 1075 | 4.70 | |||
25 | A | 1171 | 1059 | 5.73 | |||
26 | A | 1133 | 1025 | 0.06 | |||
27 | A | 1117 | 1010 | 0.79 | |||
28 | A | 1086 | 983 | 2.58 | |||
29 | A | 990 | 896 | 8.70 | |||
30 | A | 913 | 826 | 1.18 | |||
31 | A | 853 | 772 | 7.24 | |||
32 | A | 786 | 711 | 33.58 | |||
33 | A | 606 | 548 | 4.94 | |||
34 | A | 511 | 463 | 1.30 | |||
35 | A | 323 | 292 | 0.03 | |||
36 | A | 283 | 256 | 0.05 | |||
37 | A | 233 | 211 | 0.02 | |||
38 | A | 138 | 125 | 0.36 | |||
39 | A | 58 | 53 | 0.12 |
A | B | C |
---|---|---|
0.37729 | 0.08570 | 0.07850 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.187 | -0.285 | -0.410 |
H2 | 2.658 | 0.681 | -0.555 |
H3 | 2.941 | -0.971 | -0.043 |
H4 | 1.851 | -0.638 | -1.378 |
C5 | 1.017 | -0.185 | 0.571 |
H6 | 0.579 | -1.163 | 0.713 |
H7 | 1.399 | 0.125 | 1.540 |
C8 | -2.069 | -0.673 | -0.081 |
H9 | -2.512 | -0.893 | -1.047 |
H10 | -1.465 | -1.520 | 0.210 |
H11 | -2.886 | -0.585 | 0.628 |
C12 | -0.017 | 0.812 | 0.127 |
H13 | 0.352 | 1.819 | 0.016 |
C14 | -1.292 | 0.610 | -0.145 |
H15 | -1.868 | 1.467 | -0.454 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0845 | 1.0840 | 1.0838 | 1.5299 | 2.1484 | 2.1424 | 4.2862 | 4.7806 | 3.9045 | 5.1865 | 2.5197 | 2.8238 | 3.6023 | 4.4173 | H2 | 1.0845 | 1.7526 | 1.7515 | 2.1704 | 3.0544 | 2.5064 | 4.9403 | 5.4269 | 4.7361 | 5.8087 | 2.7640 | 2.6342 | 3.9725 | 4.5952 | H3 | 1.0840 | 1.7526 | 1.7557 | 2.1676 | 2.4873 | 2.4666 | 5.0194 | 5.5455 | 4.4477 | 5.8785 | 3.4585 | 3.8068 | 4.5206 | 5.4077 | H4 | 1.0838 | 1.7515 | 1.7557 | 2.1682 | 2.5035 | 3.0499 | 4.1297 | 4.3834 | 3.7815 | 5.1451 | 2.8034 | 3.1980 | 3.6003 | 4.3726 | C5 | 1.5299 | 2.1704 | 2.1676 | 2.1682 | 1.0812 | 1.0868 | 3.1918 | 3.9463 | 2.8415 | 3.9238 | 1.5034 | 2.1829 | 2.5452 | 3.4787 | H6 | 2.1484 | 3.0544 | 2.4873 | 2.5035 | 1.0812 | 1.7365 | 2.8081 | 3.5676 | 2.1356 | 3.5143 | 2.1451 | 3.0710 | 2.7177 | 3.7776 | H7 | 2.1424 | 2.5064 | 2.4666 | 3.0499 | 1.0868 | 1.7365 | 3.9110 | 4.7988 | 3.5610 | 4.4385 | 2.1157 | 2.5080 | 3.2127 | 4.0562 | C8 | 4.2862 | 4.9403 | 5.0194 | 4.1297 | 3.1918 | 2.8081 | 3.9110 | 1.0852 | 1.0798 | 1.0854 | 2.5417 | 3.4762 | 1.5017 | 2.1819 | H9 | 4.7806 | 5.4269 | 5.5455 | 4.3834 | 3.9463 | 3.5676 | 4.7988 | 1.0852 | 1.7515 | 1.7440 | 3.2420 | 4.0854 | 2.1358 | 2.5176 | H10 | 3.9045 | 4.7361 | 4.4477 | 3.7815 | 2.8415 | 2.1356 | 3.5610 | 1.0798 | 1.7515 | 1.7515 | 2.7462 | 3.8064 | 2.1664 | 3.0862 | H11 | 5.1865 | 5.8087 | 5.8785 | 5.1451 | 3.9238 | 3.5143 | 4.4385 | 1.0854 | 1.7440 | 1.7515 | 3.2301 | 4.0793 | 2.1369 | 2.5334 | C12 | 2.5197 | 2.7640 | 3.4585 | 2.8034 | 1.5034 | 2.1451 | 2.1157 | 2.5417 | 3.2420 | 2.7462 | 3.2301 | 1.0783 | 1.3195 | 2.0474 | H13 | 2.8238 | 2.6342 | 3.8068 | 3.1980 | 2.1829 | 3.0710 | 2.5080 | 3.4762 | 4.0854 | 3.8064 | 4.0793 | 1.0783 | 2.0474 | 2.2965 | C14 | 3.6023 | 3.9725 | 4.5206 | 3.6003 | 2.5452 | 2.7177 | 3.2127 | 1.5017 | 2.1358 | 2.1664 | 2.1369 | 1.3195 | 2.0474 | 1.0773 | H15 | 4.4173 | 4.5952 | 5.4077 | 4.3726 | 3.4787 | 3.7776 | 4.0562 | 2.1819 | 2.5176 | 3.0862 | 2.5334 | 2.0474 | 2.2965 | 1.0773 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.531 | C1 | C5 | H7 | 108.734 | |
C1 | C5 | C12 | 112.332 | H2 | C1 | H3 | 107.839 | |
H2 | C1 | H4 | 107.755 | H2 | C1 | C5 | 111.087 | |
H3 | C1 | H4 | 108.174 | H3 | C1 | C5 | 110.895 | |
H4 | C1 | C5 | 110.954 | C5 | C12 | H13 | 114.455 | |
C5 | C12 | C14 | 128.628 | H6 | C5 | H7 | 106.444 | |
H6 | C5 | C12 | 111.134 | H7 | C5 | C12 | 108.459 | |
C8 | C14 | C12 | 128.449 | C8 | C14 | H15 | 114.565 | |
H9 | C8 | H10 | 107.997 | H9 | C8 | H11 | 106.922 | |
H9 | C8 | C14 | 110.264 | H10 | C8 | H11 | 107.985 | |
H10 | C8 | C14 | 113.102 | H11 | C8 | C14 | 110.342 | |
C12 | C14 | H15 | 116.986 | H13 | C12 | C14 | 116.916 |