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 | -170.692696 |
Energy at 298.15K | -170.699395 |
HF Energy | -170.110309 |
Nuclear repulsion energy | 82.471533 |
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 | 3899 | 3899 | 9.41 | |||
2 | A | 3666 | 3666 | 0.67 | |||
3 | A | 3580 | 3580 | 0.57 | |||
4 | A | 3179 | 3179 | 31.10 | |||
5 | A | 3088 | 3088 | 61.51 | |||
6 | A | 1764 | 1764 | 39.45 | |||
7 | A | 1548 | 1548 | 0.17 | |||
8 | A | 1480 | 1480 | 55.93 | |||
9 | A | 1438 | 1438 | 0.83 | |||
10 | A | 1430 | 1430 | 1.68 | |||
11 | A | 1212 | 1212 | 29.81 | |||
12 | A | 1152 | 1152 | 31.72 | |||
13 | A | 1092 | 1092 | 244.60 | |||
14 | A | 940 | 940 | 3.17 | |||
15 | A | 906 | 906 | 156.21 | |||
16 | A | 496 | 496 | 61.43 | |||
17 | A | 432 | 432 | 126.97 | |||
18 | A | 323 | 323 | 76.69 |
A | B | C |
---|---|---|
1.28910 | 0.32167 | 0.28871 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.224 | -0.158 | -0.021 |
C2 | -0.035 | 0.536 | 0.047 |
O3 | -1.194 | -0.264 | -0.113 |
H4 | 1.265 | -0.709 | -0.867 |
H5 | 1.343 | -0.781 | 0.766 |
H6 | -0.069 | 1.081 | 0.997 |
H7 | -0.082 | 1.258 | -0.768 |
H8 | -1.266 | -0.845 | 0.643 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4400 | 2.4218 | 1.0107 | 1.0108 | 2.0605 | 2.0661 | 2.6672 | C2 | 1.4400 | 1.4169 | 2.0199 | 2.0376 | 1.0959 | 1.0897 | 1.9436 | O3 | 2.4218 | 1.4169 | 2.6102 | 2.7340 | 2.0755 | 1.9955 | 0.9565 | H4 | 1.0107 | 2.0199 | 2.6102 | 1.6371 | 2.9092 | 2.3864 | 2.9509 | H5 | 1.0108 | 2.0376 | 2.7340 | 1.6371 | 2.3480 | 2.9224 | 2.6127 | H6 | 2.0605 | 1.0959 | 2.0755 | 2.9092 | 2.3480 | 1.7743 | 2.2952 | H7 | 2.0661 | 1.0897 | 1.9955 | 2.3864 | 2.9224 | 1.7743 | 2.7959 | H8 | 2.6672 | 1.9436 | 0.9565 | 2.9509 | 2.6127 | 2.2952 | 2.7959 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.921 | N1 | C2 | H6 | 107.917 | |
N1 | C2 | H7 | 108.725 | C2 | N1 | H4 | 109.777 | |
C2 | N1 | H5 | 111.277 | C2 | O3 | H8 | 108.387 | |
O3 | C2 | H6 | 110.730 | O3 | C2 | H7 | 104.764 | |
H4 | N1 | H5 | 108.160 | H6 | C2 | H7 | 108.549 |