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 | -168.007628 |
Energy at 298.15K | -168.014123 |
HF Energy | -167.863888 |
Nuclear repulsion energy | 79.745113 |
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 | 3859 | 3365 | 44.81 | |||
2 | A | 3776 | 3292 | 14.03 | |||
3 | A | 3589 | 3129 | 14.90 | |||
4 | A | 3488 | 3042 | 2.95 | |||
5 | A | 3359 | 2928 | 13.90 | |||
6 | A | 1922 | 1675 | 3.16 | |||
7 | A | 1686 | 1470 | 1.25 | |||
8 | A | 1634 | 1425 | 11.58 | |||
9 | A | 1539 | 1342 | 1.18 | |||
10 | A | 1525 | 1330 | 29.88 | |||
11 | A | 1282 | 1117 | 0.74 | |||
12 | A | 1248 | 1089 | 9.50 | |||
13 | A | 1179 | 1028 | 53.92 | |||
14 | A | 1004 | 875 | 44.07 | |||
15 | A | 969 | 845 | 5.46 | |||
16 | A | 464 | 405 | 30.31 | |||
17 | A | 402 | 350 | 82.76 | |||
18 | A | 322 | 281 | 36.63 |
A | B | C |
---|---|---|
1.18221 | 0.30449 | 0.27159 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.284 | -0.157 | -0.012 |
C2 | -0.048 | 0.565 | 0.054 |
O3 | -1.223 | -0.280 | -0.128 |
H4 | 1.229 | -0.723 | -0.906 |
H5 | 1.216 | -0.915 | 0.726 |
H6 | -0.078 | 1.117 | 1.024 |
H7 | -0.070 | 1.305 | -0.776 |
H8 | -1.209 | -0.838 | 0.722 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.5168 | 2.5132 | 1.0590 | 1.0601 | 2.1339 | 2.1346 | 2.6871 | C2 | 1.5168 | 1.4589 | 2.0521 | 2.0588 | 1.1165 | 1.1123 | 1.9402 | O3 | 2.5132 | 1.4589 | 2.6106 | 2.6610 | 2.1425 | 2.0645 | 1.0175 | H4 | 1.0590 | 2.0521 | 2.6106 | 1.6426 | 2.9697 | 2.4125 | 2.9341 | H5 | 1.0601 | 2.0588 | 2.6610 | 1.6426 | 2.4276 | 2.9730 | 2.4261 | H6 | 2.1339 | 1.1165 | 2.1425 | 2.9697 | 2.4276 | 1.8095 | 2.2790 | H7 | 2.1346 | 1.1123 | 2.0645 | 2.4125 | 2.9730 | 1.8095 | 2.8525 | H8 | 2.6871 | 1.9402 | 1.0175 | 2.9341 | 2.4261 | 2.2790 | 2.8525 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.237 | N1 | C2 | H6 | 107.290 | |
N1 | C2 | H7 | 107.573 | C2 | N1 | H4 | 104.220 | |
C2 | N1 | H5 | 104.669 | C2 | O3 | H8 | 101.669 | |
O3 | C2 | H6 | 111.905 | O3 | C2 | H7 | 106.034 | |
H4 | N1 | H5 | 101.632 | H6 | C2 | H7 | 108.563 |