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 | -170.676303 |
Energy at 298.15K | -170.682859 |
HF Energy | -170.108419 |
Nuclear repulsion energy | 81.865668 |
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 | 3890 | 3890 | 26.32 | |||
2 | A | 3632 | 3632 | 3.56 | |||
3 | A | 3542 | 3542 | 2.33 | |||
4 | A | 3167 | 3167 | 24.93 | |||
5 | A | 3090 | 3090 | 47.46 | |||
6 | A | 1675 | 1675 | 27.21 | |||
7 | A | 1514 | 1514 | 0.04 | |||
8 | A | 1437 | 1437 | 43.89 | |||
9 | A | 1397 | 1397 | 0.87 | |||
10 | A | 1385 | 1385 | 4.09 | |||
11 | A | 1177 | 1177 | 43.36 | |||
12 | A | 1126 | 1126 | 27.91 | |||
13 | A | 1043 | 1043 | 204.83 | |||
14 | A | 918 | 918 | 3.44 | |||
15 | A | 839 | 839 | 124.76 | |||
16 | A | 480 | 480 | 42.99 | |||
17 | A | 388 | 388 | 88.46 | |||
18 | A | 273 | 273 | 71.14 |
A | B | C |
---|---|---|
1.27224 | 0.31660 | 0.28431 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.233 | -0.160 | -0.019 |
C2 | -0.032 | 0.540 | 0.048 |
O3 | -1.203 | -0.267 | -0.117 |
H4 | 1.284 | -0.712 | -0.872 |
H5 | 1.345 | -0.797 | 0.766 |
H6 | -0.072 | 1.088 | 1.003 |
H7 | -0.077 | 1.266 | -0.774 |
H8 | -1.292 | -0.834 | 0.655 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4468 | 2.4402 | 1.0176 | 1.0175 | 2.0743 | 2.0778 | 2.6983 | C2 | 1.4468 | 1.4316 | 2.0364 | 2.0491 | 1.1021 | 1.0976 | 1.9603 | O3 | 2.4402 | 1.4316 | 2.6377 | 2.7482 | 2.0900 | 2.0124 | 0.9618 | H4 | 1.0176 | 2.0364 | 2.6377 | 1.6412 | 2.9319 | 2.4032 | 2.9968 | H5 | 1.0175 | 2.0491 | 2.7482 | 1.6412 | 2.3696 | 2.9410 | 2.6388 | H6 | 2.0743 | 1.1021 | 2.0900 | 2.9319 | 2.3696 | 1.7867 | 2.3024 | H7 | 2.0778 | 1.0976 | 2.0124 | 2.4032 | 2.9410 | 1.7867 | 2.8156 | H8 | 2.6983 | 1.9603 | 0.9618 | 2.9968 | 2.6388 | 2.3024 | 2.8156 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.940 | N1 | C2 | H6 | 108.178 | |
N1 | C2 | H7 | 108.718 | C2 | N1 | H4 | 110.228 | |
C2 | N1 | H5 | 111.319 | C2 | O3 | H8 | 108.381 | |
O3 | C2 | H6 | 110.475 | O3 | C2 | H7 | 104.662 | |
H4 | N1 | H5 | 107.503 | H6 | C2 | H7 | 108.630 |