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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -208.791934 |
Energy at 298.15K | -208.797812 |
HF Energy | -208.002490 |
Nuclear repulsion energy | 122.145932 |
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 | 3813 | 3591 | 40.72 | |||
2 | A | 3679 | 3464 | 43.37 | |||
3 | A | 3230 | 3041 | 4.12 | |||
4 | A | 3183 | 2997 | 7.64 | |||
5 | A | 3108 | 2926 | 4.21 | |||
6 | A | 1866 | 1757 | 296.24 | |||
7 | A | 1657 | 1561 | 98.20 | |||
8 | A | 1531 | 1441 | 6.98 | |||
9 | A | 1516 | 1428 | 8.83 | |||
10 | A | 1448 | 1363 | 90.13 | |||
11 | A | 1375 | 1295 | 81.88 | |||
12 | A | 1158 | 1090 | 0.40 | |||
13 | A | 1088 | 1025 | 4.86 | |||
14 | A | 1005 | 946 | 8.31 | |||
15 | A | 873 | 822 | 1.32 | |||
16 | A | 657 | 618 | 12.87 | |||
17 | A | 564 | 531 | 19.84 | |||
18 | A | 530 | 499 | 6.42 | |||
19 | A | 421 | 397 | 3.99 | |||
20 | A | 258 | 243 | 224.89 | |||
21 | A | 71 | 67 | 0.09 |
A | B | C |
---|---|---|
0.36166 | 0.31407 | 0.17372 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.363 | -0.290 | 0.000 |
C2 | 0.082 | 0.158 | -0.000 |
N3 | 0.979 | -0.870 | -0.032 |
O4 | 0.417 | 1.318 | 0.004 |
H5 | -1.999 | 0.588 | -0.055 |
H6 | -1.566 | -0.943 | -0.850 |
H7 | -1.590 | -0.844 | 0.913 |
H8 | 1.951 | -0.642 | 0.072 |
H9 | 0.699 | -1.821 | 0.106 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5135 | 2.4136 | 2.3990 | 1.0855 | 1.0909 | 1.0910 | 3.3335 | 2.5705 | C2 | 1.5135 | 1.3645 | 1.2075 | 2.1260 | 2.1566 | 2.1522 | 2.0337 | 2.0752 | N3 | 2.4136 | 1.3645 | 2.2593 | 3.3161 | 2.6745 | 2.7372 | 1.0031 | 1.0010 | O4 | 2.3990 | 1.2075 | 2.2593 | 2.5244 | 3.1265 | 3.0862 | 2.4899 | 3.1531 | H5 | 1.0855 | 2.1260 | 3.3161 | 2.5244 | 1.7787 | 1.7762 | 4.1388 | 3.6205 | H6 | 1.0909 | 2.1566 | 2.6745 | 3.1265 | 1.7787 | 1.7652 | 3.6480 | 2.6102 | H7 | 1.0910 | 2.1522 | 2.7372 | 3.0862 | 1.7762 | 1.7652 | 3.6444 | 2.6158 | H8 | 3.3335 | 2.0337 | 1.0031 | 2.4899 | 4.1388 | 3.6480 | 3.6444 | 1.7197 | H9 | 2.5705 | 2.0752 | 1.0010 | 3.1531 | 3.6205 | 2.6102 | 2.6158 | 1.7197 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 113.897 | C1 | C2 | O4 | 123.299 | |
C2 | C1 | H5 | 108.655 | C2 | C1 | H6 | 110.760 | |
C2 | C1 | H7 | 110.397 | C2 | N3 | H8 | 117.595 | |
C2 | N3 | H9 | 121.880 | N3 | C2 | O4 | 122.793 | |
H5 | C1 | H6 | 109.620 | H5 | C1 | H7 | 109.389 | |
H6 | C1 | H7 | 108.006 | H8 | N3 | H9 | 118.209 |