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 | -281.721524 |
Energy at 298.15K | -281.728497 |
Nuclear repulsion energy | 177.692161 |
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' | 3658 | 3418 | 25.99 | |||
2 | A' | 3533 | 3301 | 0.29 | |||
3 | A' | 3157 | 2950 | 8.69 | |||
4 | A' | 1861 | 1739 | 188.34 | |||
5 | A' | 1805 | 1687 | 20.26 | |||
6 | A' | 1573 | 1470 | 18.98 | |||
7 | A' | 1455 | 1359 | 29.87 | |||
8 | A' | 1392 | 1301 | 2.48 | |||
9 | A' | 1171 | 1094 | 153.11 | |||
10 | A' | 1138 | 1064 | 132.99 | |||
11 | A' | 896 | 837 | 98.93 | |||
12 | A' | 810 | 757 | 213.37 | |||
13 | A' | 655 | 612 | 7.92 | |||
14 | A' | 472 | 441 | 38.04 | |||
15 | A' | 250 | 234 | 11.56 | |||
16 | A" | 3620 | 3383 | 1.01 | |||
17 | A" | 3195 | 2986 | 5.83 | |||
18 | A" | 1443 | 1348 | 0.36 | |||
19 | A" | 1256 | 1174 | 1.00 | |||
20 | A" | 962 | 899 | 4.58 | |||
21 | A" | 663 | 619 | 142.61 | |||
22 | A" | 530 | 495 | 54.18 | |||
23 | A" | 236 | 220 | 58.74 | |||
24 | A" | 81 | 76 | 9.42 |
A | B | C |
---|---|---|
0.33582 | 0.12861 | 0.09610 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.544 | 0.000 |
O2 | 1.183 | 0.837 | 0.000 |
O3 | -1.007 | 1.482 | 0.000 |
C4 | -0.583 | -0.860 | 0.000 |
N5 | 0.442 | -1.914 | 0.000 |
H6 | -0.619 | 2.387 | 0.000 |
H7 | -1.223 | -0.963 | 0.877 |
H8 | -1.223 | -0.963 | -0.877 |
H9 | 1.029 | -1.858 | 0.828 |
H10 | 1.029 | -1.858 | -0.828 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2191 | 1.3758 | 1.5204 | 2.4971 | 1.9442 | 2.1302 | 2.1302 | 2.7408 | 2.7408 | O2 | 1.2191 | 2.2830 | 2.4496 | 2.8489 | 2.3774 | 3.1308 | 3.1308 | 2.8233 | 2.8233 | O3 | 1.3758 | 2.2830 | 2.3800 | 3.6915 | 0.9846 | 2.6068 | 2.6068 | 3.9976 | 3.9976 | C4 | 1.5204 | 2.4496 | 2.3800 | 1.4697 | 3.2473 | 1.0907 | 1.0907 | 2.0683 | 2.0683 | N5 | 2.4971 | 2.8489 | 3.6915 | 1.4697 | 4.4296 | 2.1081 | 2.1081 | 1.0161 | 1.0161 | H6 | 1.9442 | 2.3774 | 0.9846 | 3.2473 | 4.4296 | 3.5155 | 3.5155 | 4.6280 | 4.6280 | H7 | 2.1302 | 3.1308 | 2.6068 | 1.0907 | 2.1081 | 3.5155 | 1.7542 | 2.4234 | 2.9625 | H8 | 2.1302 | 3.1308 | 2.6068 | 1.0907 | 2.1081 | 3.5155 | 1.7542 | 2.9625 | 2.4234 | H9 | 2.7408 | 2.8233 | 3.9976 | 2.0683 | 1.0161 | 4.6280 | 2.4234 | 2.9625 | 1.6552 | H10 | 2.7408 | 2.8233 | 3.9976 | 2.0683 | 1.0161 | 4.6280 | 2.9625 | 2.4234 | 1.6552 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.796 | C1 | C4 | N5 | 113.246 | |
C1 | C4 | H7 | 108.207 | C1 | C4 | H8 | 108.207 | |
O2 | C1 | O3 | 123.125 | O2 | C1 | C4 | 126.453 | |
O3 | C1 | C4 | 110.422 | C4 | N5 | H9 | 111.303 | |
C4 | N5 | H10 | 111.303 | N5 | C4 | H7 | 109.958 | |
N5 | C4 | H8 | 109.958 | H7 | C4 | H8 | 107.054 | |
H9 | N5 | H10 | 109.068 |