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 | -170.687148 |
Energy at 298.15K | -170.693770 |
HF Energy | -170.095027 |
Nuclear repulsion energy | 82.402834 |
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 | 3879 | 3664 | 24.05 | |||
2 | A | 3664 | 3460 | 5.35 | |||
3 | A | 3564 | 3366 | 1.90 | |||
4 | A | 3191 | 3014 | 23.11 | |||
5 | A | 3103 | 2931 | 47.65 | |||
6 | A | 1688 | 1594 | 24.81 | |||
7 | A | 1541 | 1456 | 0.11 | |||
8 | A | 1448 | 1368 | 36.75 | |||
9 | A | 1413 | 1335 | 0.90 | |||
10 | A | 1399 | 1321 | 3.92 | |||
11 | A | 1189 | 1123 | 22.14 | |||
12 | A | 1135 | 1072 | 23.06 | |||
13 | A | 1052 | 994 | 217.81 | |||
14 | A | 926 | 874 | 3.40 | |||
15 | A | 863 | 815 | 143.19 | |||
16 | A | 482 | 455 | 45.55 | |||
17 | A | 413 | 390 | 103.82 | |||
18 | A | 303 | 286 | 59.88 |
A | B | C |
---|---|---|
1.28813 | 0.32116 | 0.28824 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.228 | -0.156 | -0.022 |
C2 | -0.034 | 0.536 | 0.047 |
O3 | -1.196 | -0.264 | -0.114 |
H4 | 1.249 | -0.725 | -0.861 |
H5 | 1.327 | -0.790 | 0.762 |
H6 | -0.065 | 1.086 | 0.993 |
H7 | -0.080 | 1.255 | -0.771 |
H8 | -1.253 | -0.834 | 0.657 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4406 | 2.4276 | 1.0137 | 1.0134 | 2.0601 | 2.0644 | 2.6601 | C2 | 1.4406 | 1.4202 | 2.0146 | 2.0301 | 1.0947 | 1.0897 | 1.9332 | O3 | 2.4276 | 1.4202 | 2.5972 | 2.7215 | 2.0801 | 1.9961 | 0.9605 | H4 | 1.0137 | 2.0146 | 2.5972 | 1.6265 | 2.9054 | 2.3858 | 2.9286 | H5 | 1.0134 | 2.0301 | 2.7215 | 1.6265 | 2.3473 | 2.9174 | 2.5824 | H6 | 2.0601 | 1.0947 | 2.0801 | 2.9054 | 2.3473 | 1.7721 | 2.2828 | H7 | 2.0644 | 1.0897 | 1.9961 | 2.3858 | 2.9174 | 1.7721 | 2.7893 | H8 | 2.6601 | 1.9332 | 0.9605 | 2.9286 | 2.5824 | 2.2828 | 2.7893 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.112 | N1 | C2 | H6 | 107.924 | |
N1 | C2 | H7 | 108.551 | C2 | N1 | H4 | 109.105 | |
C2 | N1 | H5 | 110.434 | C2 | O3 | H8 | 107.008 | |
O3 | C2 | H6 | 110.950 | O3 | C2 | H7 | 104.597 | |
H4 | N1 | H5 | 106.717 | H6 | C2 | H7 | 108.439 |