Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | 1A |
hartrees | |
---|---|
Energy at 0K | -170.781508 |
Energy at 298.15K | |
HF Energy | -170.671246 |
Nuclear repulsion energy | 80.952359 |
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 | 3722 | 3722 | 5.68 | |||
2 | A | 3632 | 3632 | 2.32 | |||
3 | A | 3598 | 3598 | 3.07 | |||
4 | A | 3187 | 3187 | 30.38 | |||
5 | A | 3084 | 3084 | 63.75 | |||
6 | A | 1739 | 1739 | 37.99 | |||
7 | A | 1557 | 1557 | 0.38 | |||
8 | A | 1450 | 1450 | 25.04 | |||
9 | A | 1406 | 1406 | 3.21 | |||
10 | A | 1368 | 1368 | 6.76 | |||
11 | A | 1177 | 1177 | 70.27 | |||
12 | A | 1120 | 1120 | 25.24 | |||
13 | A | 914 | 914 | 164.44 | |||
14 | A | 907 | 907 | 69.63 | |||
15 | A | 621 | 621 | 264.54 | |||
16 | A | 447 | 447 | 71.14 | |||
17 | A | 427 | 427 | 134.82 | |||
18 | A | 299 | 299 | 141.44 |
A | B | C |
---|---|---|
1.28345 | 0.30393 | 0.27479 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.221 | -0.184 | -0.024 |
C2 | -0.012 | 0.540 | 0.049 |
O3 | -1.246 | -0.256 | -0.109 |
H4 | 1.418 | -0.653 | -0.896 |
H5 | 1.519 | -0.692 | 0.795 |
H6 | -0.040 | 1.086 | 0.998 |
H7 | -0.078 | 1.249 | -0.775 |
H8 | -1.324 | -0.895 | 0.628 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4316 | 2.4698 | 1.0094 | 1.0093 | 2.0612 | 2.0748 | 2.7211 | C2 | 1.4316 | 1.4774 | 2.0884 | 2.1024 | 1.0951 | 1.0885 | 2.0290 | O3 | 2.4698 | 1.4774 | 2.8069 | 2.9423 | 2.1162 | 2.0179 | 0.9785 | H4 | 1.0094 | 2.0884 | 2.8069 | 1.6949 | 2.9561 | 2.4232 | 3.1462 | H5 | 1.0093 | 2.1024 | 2.9423 | 1.6949 | 2.3737 | 2.9640 | 2.8550 | H6 | 2.0612 | 1.0951 | 2.1162 | 2.9561 | 2.3737 | 1.7807 | 2.3890 | H7 | 2.0748 | 1.0885 | 2.0179 | 2.4232 | 2.9640 | 1.7807 | 2.8487 | H8 | 2.7211 | 2.0290 | 0.9785 | 3.1462 | 2.8550 | 2.3890 | 2.8487 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.198 | N1 | C2 | H6 | 108.593 | |
N1 | C2 | H7 | 110.094 | C2 | N1 | H4 | 116.585 | |
C2 | N1 | H5 | 117.893 | C2 | O3 | H8 | 109.741 | |
O3 | C2 | H6 | 109.798 | O3 | C2 | H7 | 102.648 | |
H4 | N1 | H5 | 114.193 | H6 | C2 | H7 | 109.267 |