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 | 1A |
hartrees | |
---|---|
Energy at 0K | -169.440205 |
Energy at 298.15K | -169.446817 |
HF Energy | -169.122437 |
Nuclear repulsion energy | 80.404986 |
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 | 3576 | 3414 | 0.40 | |||
2 | A | 3493 | 3334 | 2.60 | |||
3 | A | 3470 | 3312 | 0.54 | |||
4 | A | 3186 | 3041 | 29.43 | |||
5 | A | 3083 | 2943 | 62.28 | |||
6 | A | 1772 | 1691 | 22.24 | |||
7 | A | 1593 | 1521 | 0.69 | |||
8 | A | 1465 | 1398 | 25.31 | |||
9 | A | 1438 | 1373 | 0.31 | |||
10 | A | 1406 | 1342 | 3.95 | |||
11 | A | 1189 | 1134 | 15.64 | |||
12 | A | 1103 | 1053 | 33.92 | |||
13 | A | 953 | 910 | 179.98 | |||
14 | A | 917 | 875 | 11.29 | |||
15 | A | 733 | 699 | 239.46 | |||
16 | A | 455 | 435 | 39.40 | |||
17 | A | 444 | 424 | 178.59 | |||
18 | A | 345 | 329 | 67.27 |
A | B | C |
---|---|---|
1.26344 | 0.30007 | 0.27105 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.249 | -0.171 | -0.023 |
C2 | -0.021 | 0.544 | 0.054 |
O3 | -1.251 | -0.258 | -0.116 |
H4 | 1.359 | -0.680 | -0.900 |
H5 | 1.429 | -0.781 | 0.775 |
H6 | -0.036 | 1.088 | 1.005 |
H7 | -0.069 | 1.257 | -0.767 |
H8 | -1.297 | -0.884 | 0.655 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4593 | 2.5036 | 1.0200 | 1.0205 | 2.0722 | 2.0809 | 2.7295 | C2 | 1.4593 | 1.4781 | 2.0763 | 2.0916 | 1.0962 | 1.0890 | 2.0069 | O3 | 2.5036 | 1.4781 | 2.7577 | 2.8721 | 2.1318 | 2.0294 | 0.9940 | H4 | 1.0200 | 2.0763 | 2.7577 | 1.6800 | 2.9499 | 2.4101 | 3.0840 | H5 | 1.0205 | 2.0916 | 2.8721 | 1.6800 | 2.3850 | 2.9621 | 2.7302 | H6 | 2.0722 | 1.0962 | 2.1318 | 2.9499 | 2.3850 | 1.7811 | 2.3668 | H7 | 2.0809 | 1.0890 | 2.0294 | 2.4101 | 2.9621 | 1.7811 | 2.8489 | H8 | 2.7295 | 2.0069 | 0.9940 | 3.0840 | 2.7302 | 2.3668 | 2.8489 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.924 | N1 | C2 | H6 | 107.511 | |
N1 | C2 | H7 | 108.616 | C2 | N1 | H4 | 112.539 | |
C2 | N1 | H5 | 113.845 | C2 | O3 | H8 | 106.914 | |
O3 | C2 | H6 | 110.939 | O3 | C2 | H7 | 103.426 | |
H4 | N1 | H5 | 110.839 | H6 | C2 | H7 | 109.191 |