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 | -283.634051 |
Energy at 298.15K | -283.641091 |
HF Energy | -282.828663 |
Nuclear repulsion energy | 179.381803 |
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' | 3768 | 3536 | 63.96 | |||
2 | A' | 3538 | 3320 | 0.91 | |||
3 | A' | 3120 | 2927 | 11.90 | |||
4 | A' | 1932 | 1813 | 271.24 | |||
5 | A' | 1752 | 1643 | 24.76 | |||
6 | A' | 1527 | 1433 | 12.50 | |||
7 | A' | 1479 | 1388 | 38.43 | |||
8 | A' | 1368 | 1284 | 5.88 | |||
9 | A' | 1230 | 1154 | 233.52 | |||
10 | A' | 1188 | 1114 | 63.16 | |||
11 | A' | 1007 | 945 | 172.51 | |||
12 | A' | 874 | 820 | 71.17 | |||
13 | A' | 658 | 618 | 12.32 | |||
14 | A' | 478 | 449 | 35.54 | |||
15 | A' | 268 | 251 | 9.54 | |||
16 | A" | 3618 | 3395 | 2.11 | |||
17 | A" | 3163 | 2968 | 6.94 | |||
18 | A" | 1431 | 1343 | 0.30 | |||
19 | A" | 1222 | 1146 | 1.06 | |||
20 | A" | 953 | 894 | 3.32 | |||
21 | A" | 679 | 637 | 120.46 | |||
22 | A" | 527 | 494 | 35.63 | |||
23 | A" | 245 | 230 | 58.11 | |||
24 | A" | 74 | 70 | 5.61 |
A | B | C |
---|---|---|
0.34590 | 0.12999 | 0.09761 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.548 | 0.000 |
O2 | 1.183 | 0.811 | 0.000 |
O3 | -0.979 | 1.479 | 0.000 |
C4 | -0.577 | -0.844 | 0.000 |
N5 | 0.399 | -1.908 | 0.000 |
H6 | -0.507 | 2.328 | 0.000 |
H7 | -1.229 | -0.926 | 0.876 |
H8 | -1.229 | -0.926 | -0.876 |
H9 | 1.001 | -1.835 | 0.815 |
H10 | 1.001 | -1.835 | -0.815 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2113 | 1.3508 | 1.5073 | 2.4883 | 1.8503 | 2.1099 | 2.1099 | 2.7099 | 2.7099 | O2 | 1.2113 | 2.2625 | 2.4153 | 2.8288 | 2.2710 | 3.0982 | 3.0982 | 2.7737 | 2.7737 | O3 | 1.3508 | 2.2625 | 2.3580 | 3.6566 | 0.9708 | 2.5721 | 2.5721 | 3.9451 | 3.9451 | C4 | 1.5073 | 2.4153 | 2.3580 | 1.4435 | 3.1728 | 1.0950 | 1.0950 | 2.0330 | 2.0330 | N5 | 2.4883 | 2.8288 | 3.6566 | 1.4435 | 4.3314 | 2.0933 | 2.0933 | 1.0152 | 1.0152 | H6 | 1.8503 | 2.2710 | 0.9708 | 3.1728 | 4.3314 | 3.4462 | 3.4462 | 4.5014 | 4.5014 | H7 | 2.1099 | 3.0982 | 2.5721 | 1.0950 | 2.0933 | 3.4462 | 1.7515 | 2.4085 | 2.9419 | H8 | 2.1099 | 3.0982 | 2.5721 | 1.0950 | 2.0933 | 3.4462 | 1.7515 | 2.9419 | 2.4085 | H9 | 2.7099 | 2.7737 | 3.9451 | 2.0330 | 1.0152 | 4.5014 | 2.4085 | 2.9419 | 1.6294 | H10 | 2.7099 | 2.7737 | 3.9451 | 2.0330 | 1.0152 | 4.5014 | 2.9419 | 2.4085 | 1.6294 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 104.496 | C1 | C4 | N5 | 114.949 | |
C1 | C4 | H7 | 107.279 | C1 | C4 | H8 | 107.279 | |
O2 | C1 | O3 | 123.938 | O2 | C1 | C4 | 125.000 | |
O3 | C1 | C4 | 111.063 | C4 | N5 | H9 | 110.338 | |
C4 | N5 | H10 | 110.338 | N5 | C4 | H7 | 110.346 | |
N5 | C4 | H8 | 110.346 | H7 | C4 | H8 | 106.219 | |
H9 | N5 | H10 | 106.736 |