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 | -283.600628 |
Energy at 298.15K | -283.607624 |
HF Energy | -282.826643 |
Nuclear repulsion energy | 178.682399 |
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' | 3690 | 3480 | 65.98 | |||
2 | A' | 3523 | 3322 | 1.45 | |||
3 | A' | 3122 | 2944 | 11.51 | |||
4 | A' | 1850 | 1744 | 215.13 | |||
5 | A' | 1739 | 1640 | 22.56 | |||
6 | A' | 1524 | 1437 | 13.09 | |||
7 | A' | 1451 | 1369 | 27.16 | |||
8 | A' | 1344 | 1267 | 13.21 | |||
9 | A' | 1205 | 1136 | 106.58 | |||
10 | A' | 1165 | 1099 | 179.95 | |||
11 | A' | 994 | 937 | 184.99 | |||
12 | A' | 859 | 810 | 63.60 | |||
13 | A' | 642 | 606 | 9.36 | |||
14 | A' | 471 | 444 | 36.25 | |||
15 | A' | 264 | 249 | 9.30 | |||
16 | A" | 3616 | 3410 | 3.62 | |||
17 | A" | 3174 | 2993 | 5.90 | |||
18 | A" | 1424 | 1343 | 0.33 | |||
19 | A" | 1213 | 1144 | 0.68 | |||
20 | A" | 945 | 891 | 2.28 | |||
21 | A" | 682 | 643 | 119.04 | |||
22 | A" | 521 | 492 | 32.74 | |||
23 | A" | 248 | 234 | 57.73 | |||
24 | A" | 69 | 65 | 5.28 |
A | B | C |
---|---|---|
0.34056 | 0.12960 | 0.09696 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.549 | 0.000 |
O2 | 1.195 | 0.817 | 0.000 |
O3 | -0.994 | 1.476 | 0.000 |
C4 | -0.576 | -0.847 | 0.000 |
N5 | 0.403 | -1.908 | 0.000 |
H6 | -0.523 | 2.330 | 0.000 |
H7 | -1.228 | -0.933 | 0.876 |
H8 | -1.228 | -0.933 | -0.876 |
H9 | 1.004 | -1.833 | 0.816 |
H10 | 1.004 | -1.833 | -0.816 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2246 | 1.3593 | 1.5104 | 2.4903 | 1.8563 | 2.1144 | 2.1144 | 2.7106 | 2.7106 | O2 | 1.2246 | 2.2862 | 2.4300 | 2.8382 | 2.2895 | 3.1142 | 3.1142 | 2.7790 | 2.7790 | O3 | 1.3593 | 2.2862 | 2.3606 | 3.6614 | 0.9754 | 2.5740 | 2.5740 | 3.9506 | 3.9506 | C4 | 1.5104 | 2.4300 | 2.3606 | 1.4436 | 3.1778 | 1.0949 | 1.0949 | 2.0331 | 2.0331 | N5 | 2.4903 | 2.8382 | 3.6614 | 1.4436 | 4.3386 | 2.0918 | 2.0918 | 1.0162 | 1.0162 | H6 | 1.8563 | 2.2895 | 0.9754 | 3.1778 | 4.3386 | 3.4514 | 3.4514 | 4.5087 | 4.5087 | H7 | 2.1144 | 3.1142 | 2.5740 | 1.0949 | 2.0918 | 3.4514 | 1.7511 | 2.4071 | 2.9411 | H8 | 2.1144 | 3.1142 | 2.5740 | 1.0949 | 2.0918 | 3.4514 | 1.7511 | 2.9411 | 2.4071 | H9 | 2.7106 | 2.7790 | 3.9506 | 2.0331 | 1.0162 | 4.5087 | 2.4071 | 2.9411 | 1.6311 | H10 | 2.7106 | 2.7790 | 3.9506 | 2.0331 | 1.0162 | 4.5087 | 2.9411 | 2.4071 | 1.6311 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 104.122 | C1 | C4 | N5 | 114.910 | |
C1 | C4 | H7 | 107.433 | C1 | C4 | H8 | 107.433 | |
O2 | C1 | O3 | 124.372 | O2 | C1 | C4 | 125.046 | |
O3 | C1 | C4 | 110.582 | C4 | N5 | H9 | 110.277 | |
C4 | N5 | H10 | 110.277 | N5 | C4 | H7 | 110.225 | |
N5 | C4 | H8 | 110.225 | H7 | C4 | H8 | 106.204 | |
H9 | N5 | H10 | 106.742 |