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 | -208.796285 |
Energy at 298.15K | -208.802625 |
HF Energy | -208.032579 |
Nuclear repulsion energy | 121.805602 |
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' | 3830 | 3629 | 49.90 | |||
2 | A' | 3564 | 3377 | 3.97 | |||
3 | A' | 3182 | 3015 | 13.28 | |||
4 | A' | 3085 | 2923 | 6.99 | |||
5 | A' | 1777 | 1684 | 210.79 | |||
6 | A' | 1518 | 1438 | 16.81 | |||
7 | A' | 1479 | 1401 | 54.85 | |||
8 | A' | 1424 | 1349 | 2.08 | |||
9 | A' | 1301 | 1232 | 86.63 | |||
10 | A' | 1135 | 1075 | 173.14 | |||
11 | A' | 1043 | 988 | 50.82 | |||
12 | A' | 886 | 839 | 1.03 | |||
13 | A' | 561 | 532 | 42.35 | |||
14 | A' | 432 | 409 | 2.02 | |||
15 | A" | 3161 | 2995 | 7.50 | |||
16 | A" | 1494 | 1416 | 7.54 | |||
17 | A" | 1088 | 1031 | 3.55 | |||
18 | A" | 865 | 819 | 30.49 | |||
19 | A" | 586 | 555 | 124.83 | |||
20 | A" | 501 | 475 | 30.14 | |||
21 | A" | 118 | 112 | 1.07 |
A | B | C |
---|---|---|
0.36273 | 0.31135 | 0.17293 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.133 | 0.000 |
C2 | 0.921 | -1.053 | 0.000 |
N3 | 0.282 | 1.369 | 0.000 |
O4 | -1.298 | -0.257 | 0.000 |
H5 | 1.961 | -0.733 | 0.000 |
H6 | 0.730 | -1.664 | 0.882 |
H7 | 0.730 | -1.664 | -0.882 |
H8 | 1.288 | 1.498 | 0.000 |
H9 | -1.819 | 0.556 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5015 | 1.2670 | 1.3556 | 2.1434 | 2.1311 | 2.1311 | 1.8764 | 1.8679 | C2 | 1.5015 | 2.5041 | 2.3574 | 1.0878 | 1.0900 | 1.0900 | 2.5766 | 3.1777 | N3 | 1.2670 | 2.5041 | 2.2668 | 2.6897 | 3.1901 | 3.1901 | 1.0148 | 2.2526 | O4 | 1.3556 | 2.3574 | 2.2668 | 3.2934 | 2.6212 | 2.6212 | 3.1254 | 0.9658 | H5 | 2.1434 | 1.0878 | 2.6897 | 3.2934 | 1.7777 | 1.7777 | 2.3295 | 3.9937 | H6 | 2.1311 | 1.0900 | 3.1901 | 2.6212 | 1.7777 | 1.7632 | 3.3298 | 3.4938 | H7 | 2.1311 | 1.0900 | 3.1901 | 2.6212 | 1.7777 | 1.7632 | 3.3298 | 3.4938 | H8 | 1.8764 | 2.5766 | 1.0148 | 3.1254 | 2.3295 | 3.3298 | 3.3298 | 3.2471 | H9 | 1.8679 | 3.1777 | 2.2526 | 0.9658 | 3.9937 | 3.4938 | 3.4938 | 3.2471 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.730 | C1 | C2 | H6 | 109.617 | |
C1 | C2 | H7 | 109.617 | C1 | N3 | H8 | 110.150 | |
C1 | O4 | H9 | 105.928 | C2 | C1 | N3 | 129.324 | |
C2 | C1 | O4 | 111.101 | N3 | C1 | O4 | 119.574 | |
H5 | C2 | H6 | 109.432 | H5 | C2 | H7 | 109.432 | |
H6 | C2 | H7 | 107.964 |