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 | -170.655565 |
Energy at 298.15K | -170.662103 |
HF Energy | -170.107843 |
Nuclear repulsion energy | 81.695841 |
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 | 3817 | 3699 | 27.16 | |||
2 | A | 3628 | 3516 | 6.88 | |||
3 | A | 3522 | 3413 | 2.62 | |||
4 | A | 3181 | 3083 | 21.21 | |||
5 | A | 3096 | 3000 | 44.19 | |||
6 | A | 1653 | 1603 | 27.13 | |||
7 | A | 1504 | 1458 | 0.12 | |||
8 | A | 1417 | 1374 | 31.92 | |||
9 | A | 1385 | 1342 | 1.90 | |||
10 | A | 1360 | 1318 | 4.26 | |||
11 | A | 1166 | 1130 | 47.77 | |||
12 | A | 1113 | 1079 | 21.96 | |||
13 | A | 996 | 965 | 226.66 | |||
14 | A | 912 | 884 | 3.18 | |||
15 | A | 810 | 785 | 131.23 | |||
16 | A | 472 | 458 | 43.16 | |||
17 | A | 398 | 386 | 86.11 | |||
18 | A | 275 | 267 | 72.04 |
A | B | C |
---|---|---|
1.27439 | 0.31438 | 0.28282 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.233 | -0.161 | -0.020 |
C2 | -0.026 | 0.539 | 0.048 |
O3 | -1.211 | -0.264 | -0.116 |
H4 | 1.288 | -0.716 | -0.873 |
H5 | 1.355 | -0.793 | 0.769 |
H6 | -0.064 | 1.085 | 1.004 |
H7 | -0.075 | 1.260 | -0.777 |
H8 | -1.294 | -0.834 | 0.661 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4429 | 2.4483 | 1.0190 | 1.0187 | 2.0705 | 2.0751 | 2.7030 | C2 | 1.4429 | 1.4408 | 2.0375 | 2.0504 | 1.1013 | 1.0968 | 1.9668 | O3 | 2.4483 | 1.4408 | 2.6496 | 2.7657 | 2.0954 | 2.0122 | 0.9672 | H4 | 1.0190 | 2.0375 | 2.6496 | 1.6457 | 2.9320 | 2.4026 | 3.0060 | H5 | 1.0187 | 2.0504 | 2.7657 | 1.6457 | 2.3664 | 2.9418 | 2.6522 | H6 | 2.0705 | 1.1013 | 2.0954 | 2.9320 | 2.3664 | 1.7893 | 2.3050 | H7 | 2.0751 | 1.0968 | 2.0122 | 2.4026 | 2.9418 | 1.7893 | 2.8173 | H8 | 2.7030 | 1.9668 | 0.9672 | 3.0060 | 2.6522 | 2.3050 | 2.8173 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.208 | N1 | C2 | H6 | 108.186 | |
N1 | C2 | H7 | 108.815 | C2 | N1 | H4 | 110.525 | |
C2 | N1 | H5 | 111.643 | C2 | O3 | H8 | 107.910 | |
O3 | C2 | H6 | 110.319 | O3 | C2 | H7 | 104.105 | |
H4 | N1 | H5 | 107.736 | H6 | C2 | H7 | 108.981 |