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 | -322.649619 |
Energy at 298.15K | -322.656260 |
HF Energy | -321.629534 |
Nuclear repulsion energy | 275.109252 |
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' | 3788 | 3600 | 76.05 | |||
2 | A' | 3249 | 3087 | 1.67 | |||
3 | A' | 3243 | 3082 | 11.37 | |||
4 | A' | 3217 | 3057 | 9.54 | |||
5 | A' | 3206 | 3046 | 12.14 | |||
6 | A' | 1670 | 1587 | 59.02 | |||
7 | A' | 1640 | 1558 | 77.01 | |||
8 | A' | 1524 | 1449 | 154.96 | |||
9 | A' | 1503 | 1428 | 10.41 | |||
10 | A' | 1421 | 1350 | 76.79 | |||
11 | A' | 1369 | 1301 | 8.46 | |||
12 | A' | 1337 | 1271 | 53.61 | |||
13 | A' | 1232 | 1171 | 169.78 | |||
14 | A' | 1179 | 1121 | 13.87 | |||
15 | A' | 1115 | 1060 | 20.66 | |||
16 | A' | 1068 | 1015 | 3.60 | |||
17 | A' | 1010 | 960 | 8.23 | |||
18 | A' | 860 | 817 | 14.02 | |||
19 | A' | 634 | 603 | 2.79 | |||
20 | A' | 565 | 537 | 0.65 | |||
21 | A' | 418 | 397 | 18.47 | |||
22 | A" | 924 | 878 | 1.25 | |||
23 | A" | 913 | 868 | 0.64 | |||
24 | A" | 863 | 820 | 0.49 | |||
25 | A" | 776 | 737 | 69.57 | |||
26 | A" | 694 | 660 | 0.04 | |||
27 | A" | 546 | 519 | 49.82 | |||
28 | A" | 492 | 468 | 102.69 | |||
29 | A" | 406 | 386 | 0.28 | |||
30 | A" | 214 | 204 | 0.59 |
A | B | C |
---|---|---|
0.19367 | 0.09208 | 0.06241 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.186 | 0.303 | 0.000 |
C2 | 0.000 | 0.905 | 0.000 |
C3 | 1.229 | 0.227 | 0.000 |
C4 | 1.198 | -1.162 | 0.000 |
C5 | -0.041 | -1.820 | 0.000 |
C6 | -1.197 | -1.044 | 0.000 |
O7 | 0.012 | 2.258 | 0.000 |
H8 | 2.155 | 0.791 | 0.000 |
H9 | 2.126 | -1.728 | 0.000 |
H10 | -0.105 | -2.903 | 0.000 |
H11 | -2.181 | -1.506 | 0.000 |
H12 | -0.917 | 2.527 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3303 | 2.4161 | 2.7979 | 2.4120 | 1.3466 | 2.2928 | 3.3770 | 3.8850 | 3.3830 | 2.0645 | 2.2407 | C2 | 1.3303 | 1.4030 | 2.3886 | 2.7248 | 2.2866 | 1.3530 | 2.1583 | 3.3836 | 3.8089 | 3.2512 | 1.8635 | C3 | 2.4161 | 1.4030 | 1.3895 | 2.4085 | 2.7381 | 2.3672 | 1.0847 | 2.1509 | 3.4022 | 3.8252 | 3.1452 | C4 | 2.7979 | 2.3886 | 1.3895 | 1.4022 | 2.3971 | 3.6194 | 2.1750 | 1.0870 | 2.1742 | 3.3965 | 4.2520 | C5 | 2.4120 | 2.7248 | 2.4085 | 1.4022 | 1.3922 | 4.0778 | 3.4114 | 2.1685 | 1.0849 | 2.1636 | 4.4343 | C6 | 1.3466 | 2.2866 | 2.7381 | 2.3971 | 1.3922 | 3.5156 | 3.8212 | 3.3921 | 2.1557 | 1.0879 | 3.5819 | O7 | 2.2928 | 1.3530 | 2.3672 | 3.6194 | 4.0778 | 3.5156 | 2.5974 | 4.5114 | 5.1617 | 4.3560 | 0.9667 | H8 | 3.3770 | 2.1583 | 1.0847 | 2.1750 | 3.4114 | 3.8212 | 2.5974 | 2.5187 | 4.3304 | 4.9075 | 3.5287 | H9 | 3.8850 | 3.3836 | 2.1509 | 1.0870 | 2.1685 | 3.3921 | 4.5114 | 2.5187 | 2.5215 | 4.3130 | 5.2307 | H10 | 3.3830 | 3.8089 | 3.4022 | 2.1742 | 1.0849 | 2.1557 | 5.1617 | 4.3304 | 2.5215 | 2.5025 | 5.4902 | H11 | 2.0645 | 3.2512 | 3.8252 | 3.3965 | 2.1636 | 1.0879 | 4.3560 | 4.9075 | 4.3130 | 2.5025 | 4.2268 | H12 | 2.2407 | 1.8635 | 3.1452 | 4.2520 | 4.4343 | 3.5819 | 0.9667 | 3.5287 | 5.2307 | 5.4902 | 4.2268 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 124.217 | N1 | C2 | O7 | 117.400 | |
N1 | C6 | C5 | 123.435 | N1 | C6 | H11 | 115.580 | |
C2 | N1 | C6 | 117.344 | C2 | C3 | C4 | 117.600 | |
C2 | C3 | H8 | 119.809 | C2 | O7 | H12 | 105.691 | |
C3 | C2 | O7 | 118.383 | C3 | C4 | C5 | 119.257 | |
C3 | C4 | H9 | 120.082 | C4 | C3 | H8 | 122.591 | |
C4 | C5 | C6 | 118.147 | C4 | C5 | H10 | 121.381 | |
C5 | C4 | H9 | 120.661 | C5 | C6 | H11 | 120.985 | |
C6 | C5 | H10 | 120.472 |