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 | -170.618534 |
Energy at 298.15K | -170.625142 |
HF Energy | -170.092415 |
Nuclear repulsion energy | 82.067101 |
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 | 3871 | 3636 | 26.22 | |||
2 | A | 3714 | 3489 | 9.58 | |||
3 | A | 3600 | 3381 | 2.42 | |||
4 | A | 3241 | 3044 | 23.06 | |||
5 | A | 3144 | 2953 | 47.62 | |||
6 | A | 1707 | 1603 | 41.55 | |||
7 | A | 1559 | 1464 | 0.05 | |||
8 | A | 1452 | 1364 | 42.13 | |||
9 | A | 1415 | 1329 | 1.46 | |||
10 | A | 1381 | 1297 | 3.42 | |||
11 | A | 1182 | 1110 | 54.20 | |||
12 | A | 1123 | 1054 | 24.75 | |||
13 | A | 1014 | 953 | 258.43 | |||
14 | A | 924 | 868 | 3.06 | |||
15 | A | 826 | 776 | 171.21 | |||
16 | A | 483 | 453 | 53.09 | |||
17 | A | 417 | 391 | 110.26 | |||
18 | A | 307 | 288 | 92.77 |
A | B | C |
---|---|---|
1.29063 | 0.31654 | 0.28490 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.225 | -0.162 | -0.022 |
C2 | -0.026 | 0.537 | 0.049 |
O3 | -1.209 | -0.261 | -0.114 |
H4 | 1.296 | -0.703 | -0.874 |
H5 | 1.376 | -0.773 | 0.770 |
H6 | -0.061 | 1.073 | 0.998 |
H7 | -0.077 | 1.251 | -0.767 |
H8 | -1.286 | -0.850 | 0.647 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4349 | 2.4375 | 1.0120 | 1.0116 | 2.0542 | 2.0614 | 2.6883 | C2 | 1.4349 | 1.4363 | 2.0343 | 2.0503 | 1.0903 | 1.0852 | 1.9679 | O3 | 2.4375 | 1.4363 | 2.6550 | 2.7798 | 2.0814 | 1.9980 | 0.9658 | H4 | 1.0120 | 2.0343 | 2.6550 | 1.6480 | 2.9157 | 2.3911 | 3.0008 | H5 | 1.0116 | 2.0503 | 2.7798 | 1.6480 | 2.3508 | 2.9281 | 2.6666 | H6 | 2.0542 | 1.0903 | 2.0814 | 2.9157 | 2.3508 | 1.7738 | 2.3074 | H7 | 2.0614 | 1.0852 | 1.9980 | 2.3911 | 2.9281 | 1.7738 | 2.8066 | H8 | 2.6883 | 1.9679 | 0.9658 | 3.0008 | 2.6666 | 2.3074 | 2.8066 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.195 | N1 | C2 | H6 | 108.099 | |
N1 | C2 | H7 | 108.981 | C2 | N1 | H4 | 111.308 | |
C2 | N1 | H5 | 112.729 | C2 | O3 | H8 | 108.428 | |
O3 | C2 | H6 | 110.175 | O3 | C2 | H7 | 103.951 | |
H4 | N1 | H5 | 109.053 | H6 | C2 | H7 | 109.244 |