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 | -357.631920 |
Energy at 298.15K | -357.636920 |
HF Energy | -356.603055 |
Nuclear repulsion energy | 230.737718 |
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' | 3756 | 3602 | 91.12 | |||
2 | A' | 3732 | 3579 | 93.83 | |||
3 | A' | 3600 | 3452 | 72.27 | |||
4 | A' | 1775 | 1702 | 142.15 | |||
5 | A' | 1756 | 1684 | 432.10 | |||
6 | A' | 1599 | 1534 | 80.54 | |||
7 | A' | 1433 | 1374 | 13.56 | |||
8 | A' | 1318 | 1264 | 53.28 | |||
9 | A' | 1177 | 1129 | 298.16 | |||
10 | A' | 1083 | 1039 | 3.32 | |||
11 | A' | 781 | 749 | 3.68 | |||
12 | A' | 602 | 577 | 68.20 | |||
13 | A' | 526 | 505 | 0.10 | |||
14 | A' | 413 | 396 | 3.54 | |||
15 | A' | 269 | 258 | 14.63 | |||
16 | A" | 822 | 789 | 5.37 | |||
17 | A" | 671 | 643 | 120.11 | |||
18 | A" | 632 | 606 | 7.86 | |||
19 | A" | 432 | 415 | 1.15 | |||
20 | A" | 311 | 298 | 199.10 | |||
21 | A" | 64 | 61 | 3.41 |
A | B | C |
---|---|---|
0.19201 | 0.12015 | 0.07391 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.755 | 0.000 |
C2 | -0.051 | -0.785 | 0.000 |
O3 | -1.104 | -1.418 | 0.000 |
O4 | 1.045 | 1.392 | 0.000 |
O5 | -1.232 | 1.296 | 0.000 |
N6 | 1.202 | -1.316 | 0.000 |
H7 | 1.309 | -2.322 | 0.000 |
H8 | 2.008 | -0.704 | 0.000 |
H9 | -1.101 | 2.262 | 0.000 |
C1 | C2 | O3 | O4 | O5 | N6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5407 | 2.4374 | 1.2244 | 1.3456 | 2.3943 | 3.3432 | 2.4823 | 1.8666 | C2 | 1.5407 | 1.2286 | 2.4381 | 2.3930 | 1.3609 | 2.0519 | 2.0610 | 3.2230 | O3 | 2.4374 | 1.2286 | 3.5384 | 2.7176 | 2.3083 | 2.5764 | 3.1931 | 3.6804 | O4 | 1.2244 | 2.4381 | 3.5384 | 2.2790 | 2.7131 | 3.7235 | 2.3074 | 2.3155 | O5 | 1.3456 | 2.3930 | 2.7176 | 2.2790 | 3.5704 | 4.4209 | 3.8079 | 0.9746 | N6 | 2.3943 | 1.3609 | 2.3083 | 2.7131 | 3.5704 | 1.0112 | 1.0121 | 4.2551 | H7 | 3.3432 | 2.0519 | 2.5764 | 3.7235 | 4.4209 | 1.0112 | 1.7621 | 5.1785 | H8 | 2.4823 | 2.0610 | 3.1931 | 2.3074 | 3.8079 | 1.0121 | 1.7621 | 4.2972 | H9 | 1.8666 | 3.2230 | 3.6804 | 2.3155 | 0.9746 | 4.2551 | 5.1785 | 4.2972 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 122.922 | C1 | C2 | N6 | 111.057 | |
C1 | O5 | H9 | 106.014 | C2 | C1 | O4 | 123.294 | |
C2 | C1 | O5 | 111.833 | C2 | N6 | H7 | 119.025 | |
C2 | N6 | H8 | 119.850 | O3 | C2 | N6 | 126.021 | |
O4 | C1 | O5 | 124.873 | H7 | N6 | H8 | 121.125 |
Electronic state