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 | H out | 1A' |
hartrees | |
---|---|
Energy at 0K | -357.708806 |
Energy at 298.15K | |
HF Energy | -356.671887 |
Nuclear repulsion energy | 232.109246 |
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' | 3779 | 3582 | 97.51 | |||
2 | A' | 3775 | 3578 | 85.75 | |||
3 | A' | 3632 | 3443 | 79.54 | |||
4 | A' | 1804 | 1710 | 137.80 | |||
5 | A' | 1789 | 1696 | 410.28 | |||
6 | A' | 1617 | 1532 | 96.62 | |||
7 | A' | 1436 | 1361 | 12.97 | |||
8 | A' | 1331 | 1261 | 63.70 | |||
9 | A' | 1192 | 1129 | 303.77 | |||
10 | A' | 1095 | 1038 | 4.45 | |||
11 | A' | 787 | 746 | 6.60 | |||
12 | A' | 618 | 586 | 66.75 | |||
13 | A' | 536 | 508 | 0.28 | |||
14 | A' | 420 | 398 | 3.86 | |||
15 | A' | 274 | 259 | 13.06 | |||
16 | A" | 792 | 751 | 12.80 | |||
17 | A" | 646 | 612 | 113.85 | |||
18 | A" | 598 | 566 | 15.50 | |||
19 | A" | 403 | 382 | 1.64 | |||
20 | A" | 80 | 76 | 54.11 | |||
21 | A" | 239i | 227i | 195.50 |
A | B | C |
---|---|---|
0.19488 | 0.12113 | 0.07470 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.759 | 0.000 |
C2 | -0.054 | -0.786 | 0.000 |
O3 | -1.095 | -1.411 | 0.000 |
O4 | 1.037 | 1.385 | 0.000 |
O5 | -1.222 | 1.284 | 0.000 |
N6 | 1.196 | -1.305 | 0.000 |
H7 | 1.305 | -2.305 | 0.000 |
H8 | 2.002 | -0.704 | 0.000 |
H9 | -1.114 | 2.246 | 0.000 |
C1 | C2 | O3 | O4 | O5 | N6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5459 | 2.4304 | 1.2112 | 1.3302 | 2.3853 | 3.3301 | 2.4801 | 1.8583 | C2 | 1.5459 | 1.2136 | 2.4298 | 2.3768 | 1.3535 | 2.0384 | 2.0583 | 3.2122 | O3 | 2.4304 | 1.2136 | 3.5158 | 2.6981 | 2.2928 | 2.5609 | 3.1766 | 3.6576 | O4 | 1.2112 | 2.4298 | 3.5158 | 2.2613 | 2.6947 | 3.6994 | 2.3016 | 2.3168 | O5 | 1.3302 | 2.3768 | 2.6981 | 2.2613 | 3.5426 | 4.3894 | 3.7884 | 0.9686 | N6 | 2.3853 | 1.3535 | 2.2928 | 2.6947 | 3.5426 | 1.0057 | 1.0057 | 4.2364 | H7 | 3.3301 | 2.0384 | 2.5609 | 3.6994 | 4.3894 | 1.0057 | 1.7456 | 5.1541 | H8 | 2.4801 | 2.0583 | 3.1766 | 2.3016 | 3.7884 | 1.0057 | 1.7456 | 4.2916 | H9 | 1.8583 | 3.2122 | 3.6576 | 2.3168 | 0.9686 | 4.2364 | 5.1541 | 4.2916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 123.012 | C1 | C2 | N6 | 110.535 | |
C1 | O5 | H9 | 106.821 | C2 | C1 | O4 | 123.136 | |
C2 | C1 | O5 | 111.238 | C2 | N6 | H7 | 118.799 | |
C2 | N6 | H8 | 120.780 | O3 | C2 | N6 | 126.453 | |
O4 | C1 | O5 | 125.626 | H7 | N6 | H8 | 120.421 |