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 | -358.499211 |
Energy at 298.15K | -358.507240 |
HF Energy | -357.507635 |
Nuclear repulsion energy | 251.643547 |
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' | 3178 | 3008 | 13.79 | |||
2 | A' | 3119 | 2952 | 8.56 | |||
3 | A' | 3096 | 2930 | 9.87 | |||
4 | A' | 1842 | 1744 | 419.70 | |||
5 | A' | 1575 | 1491 | 1.86 | |||
6 | A' | 1550 | 1468 | 5.49 | |||
7 | A' | 1485 | 1406 | 2.37 | |||
8 | A' | 1456 | 1378 | 90.74 | |||
9 | A' | 1393 | 1318 | 205.78 | |||
10 | A' | 1188 | 1124 | 19.16 | |||
11 | A' | 1099 | 1040 | 95.02 | |||
12 | A' | 998 | 945 | 139.08 | |||
13 | A' | 932 | 882 | 65.01 | |||
14 | A' | 749 | 709 | 1.24 | |||
15 | A' | 592 | 561 | 3.97 | |||
16 | A' | 398 | 377 | 2.99 | |||
17 | A' | 239 | 226 | 0.39 | |||
18 | A" | 3193 | 3022 | 25.57 | |||
19 | A" | 3170 | 3001 | 3.15 | |||
20 | A" | 1538 | 1456 | 6.81 | |||
21 | A" | 1324 | 1253 | 0.35 | |||
22 | A" | 1220 | 1155 | 5.04 | |||
23 | A" | 851 | 806 | 0.04 | |||
24 | A" | 791 | 749 | 19.62 | |||
25 | A" | 263 | 249 | 0.50 | |||
26 | A" | 126 | 119 | 1.25 | |||
27 | A" | 105 | 99 | 0.34 |
A | B | C |
---|---|---|
0.33225 | 0.07419 | 0.06207 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.096 | -0.293 | 0.000 |
O2 | 0.000 | 0.554 | 0.000 |
O3 | 2.149 | 0.296 | 0.000 |
O4 | 0.889 | -1.489 | 0.000 |
C5 | -1.276 | -0.136 | 0.000 |
C6 | -2.315 | 0.967 | 0.000 |
H7 | -1.342 | -0.769 | 0.889 |
H8 | -1.342 | -0.769 | -0.889 |
H9 | -3.316 | 0.522 | 0.000 |
H10 | -2.213 | 1.597 | 0.890 |
H11 | -2.213 | 1.597 | -0.890 |
N1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3854 | 1.2062 | 1.2141 | 2.3771 | 3.6369 | 2.6386 | 2.6386 | 4.4870 | 3.9134 | 3.9134 | O2 | 1.3854 | 2.1641 | 2.2284 | 1.4502 | 2.3519 | 2.0841 | 2.0841 | 3.3164 | 2.6032 | 2.6032 | O3 | 1.2062 | 2.1641 | 2.1853 | 3.4515 | 4.5141 | 3.7565 | 3.7565 | 5.4695 | 4.6378 | 4.6378 | O4 | 1.2141 | 2.2284 | 2.1853 | 2.5531 | 4.0376 | 2.5071 | 2.5071 | 4.6613 | 4.4652 | 4.4652 | C5 | 2.3771 | 1.4502 | 3.4515 | 2.5531 | 1.5157 | 1.0941 | 1.0941 | 2.1438 | 2.1612 | 2.1612 | C6 | 3.6369 | 2.3519 | 4.5141 | 4.0376 | 1.5157 | 2.1806 | 2.1806 | 1.0956 | 1.0943 | 1.0943 | H7 | 2.6386 | 2.0841 | 3.7565 | 2.5071 | 1.0941 | 2.1806 | 1.7786 | 2.5210 | 2.5214 | 3.0857 | H8 | 2.6386 | 2.0841 | 3.7565 | 2.5071 | 1.0941 | 2.1806 | 1.7786 | 2.5210 | 3.0857 | 2.5214 | H9 | 4.4870 | 3.3164 | 5.4695 | 4.6613 | 2.1438 | 1.0956 | 2.5210 | 2.5210 | 1.7784 | 1.7784 | H10 | 3.9134 | 2.6032 | 4.6378 | 4.4652 | 2.1612 | 1.0943 | 2.5214 | 3.0857 | 1.7784 | 1.7790 | H11 | 3.9134 | 2.6032 | 4.6378 | 4.4652 | 2.1612 | 1.0943 | 3.0857 | 2.5214 | 1.7784 | 1.7790 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | C5 | 113.904 | O2 | N1 | O3 | 113.055 | |
O2 | N1 | O4 | 117.867 | O2 | C5 | C6 | 104.910 | |
O2 | C5 | H7 | 109.198 | O2 | C5 | H8 | 109.198 | |
O3 | N1 | O4 | 129.078 | C5 | C6 | H9 | 109.305 | |
C5 | C6 | H10 | 110.760 | C5 | C6 | H11 | 110.760 | |
C6 | C5 | H7 | 112.336 | C6 | C5 | H8 | 112.336 | |
H7 | C5 | H8 | 108.743 | H9 | C6 | H10 | 108.603 | |
H9 | C6 | H11 | 108.603 | H10 | C6 | H11 | 108.753 |
Electronic state