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 | -225.562215 |
Energy at 298.15K | -225.568178 |
HF Energy | -224.814091 |
Nuclear repulsion energy | 159.952082 |
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' | 3281 | 3085 | 11.91 | |||
2 | A' | 3259 | 3064 | 7.15 | |||
3 | A' | 3109 | 2923 | 2.67 | |||
4 | A' | 1717 | 1615 | 29.19 | |||
5 | A' | 1638 | 1540 | 8.79 | |||
6 | A' | 1422 | 1337 | 14.70 | |||
7 | A' | 1349 | 1269 | 20.84 | |||
8 | A' | 1335 | 1255 | 7.75 | |||
9 | A' | 1283 | 1206 | 4.11 | |||
10 | A' | 1060 | 997 | 47.68 | |||
11 | A' | 1027 | 965 | 11.48 | |||
12 | A' | 964 | 906 | 1.85 | |||
13 | A' | 896 | 842 | 7.49 | |||
14 | A' | 888 | 835 | 10.25 | |||
15 | A" | 3158 | 2969 | 2.43 | |||
16 | A" | 1175 | 1105 | 0.48 | |||
17 | A" | 1017 | 956 | 16.40 | |||
18 | A" | 973 | 915 | 0.66 | |||
19 | A" | 770 | 724 | 5.70 | |||
20 | A" | 567 | 533 | 18.99 | |||
21 | A" | 368 | 346 | 5.80 |
A | B | C |
---|---|---|
0.31891 | 0.28932 | 0.15617 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.209 | 0.355 | 0.000 |
C2 | 0.000 | 1.138 | 0.000 |
N3 | 1.122 | 0.510 | 0.000 |
C4 | 0.739 | -0.902 | 0.000 |
C5 | -0.768 | -0.858 | 0.000 |
H6 | -0.075 | 2.227 | 0.000 |
H7 | 1.149 | -1.413 | 0.889 |
H8 | 1.149 | -1.413 | -0.889 |
H9 | -1.439 | -1.722 | 0.000 |
N1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.4405 | 2.3364 | 2.3184 | 1.2902 | 2.1889 | 3.0778 | 3.0778 | 2.0889 | C2 | 1.4405 | 1.2857 | 2.1695 | 2.1382 | 1.0918 | 2.9349 | 2.9349 | 3.2008 | N3 | 2.3364 | 1.2857 | 1.4631 | 2.3333 | 2.0930 | 2.1183 | 2.1183 | 3.3968 | C4 | 2.3184 | 2.1695 | 1.4631 | 1.5080 | 3.2331 | 1.1037 | 1.1037 | 2.3270 | C5 | 1.2902 | 2.1382 | 2.3333 | 1.5080 | 3.1617 | 2.1845 | 2.1845 | 1.0935 | H6 | 2.1889 | 1.0918 | 2.0930 | 3.2331 | 3.1617 | 3.9413 | 3.9413 | 4.1774 | H7 | 3.0778 | 2.9349 | 2.1183 | 1.1037 | 2.1845 | 3.9413 | 1.7772 | 2.7532 | H8 | 3.0778 | 2.9349 | 2.1183 | 1.1037 | 2.1845 | 3.9413 | 1.7772 | 2.7532 | H9 | 2.0889 | 3.2008 | 3.3968 | 2.3270 | 1.0935 | 4.1774 | 2.7532 | 2.7532 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 117.856 | N1 | C2 | H6 | 118.987 | |
N1 | C5 | C4 | 111.663 | N1 | C5 | H9 | 122.190 | |
C2 | N1 | C5 | 102.942 | C2 | N3 | C4 | 104.046 | |
N3 | C2 | H6 | 123.157 | N3 | C4 | C5 | 103.494 | |
N3 | C4 | H7 | 110.453 | N3 | C4 | H8 | 110.453 | |
C4 | C5 | H9 | 126.148 | C5 | C4 | H7 | 112.612 | |
C5 | C4 | H8 | 112.612 | H7 | C4 | H8 | 107.243 |