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 | -170.735845 |
Energy at 298.15K | -170.742484 |
HF Energy | -170.095722 |
Nuclear repulsion energy | 82.699963 |
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 | 3944 | 3944 | 22.11 | |||
2 | A | 3686 | 3686 | 3.43 | |||
3 | A | 3599 | 3599 | 1.32 | |||
4 | A | 3201 | 3201 | 24.83 | |||
5 | A | 3121 | 3121 | 48.04 | |||
6 | A | 1715 | 1715 | 26.00 | |||
7 | A | 1558 | 1558 | 0.07 | |||
8 | A | 1471 | 1471 | 44.60 | |||
9 | A | 1438 | 1438 | 1.06 | |||
10 | A | 1421 | 1421 | 4.54 | |||
11 | A | 1205 | 1205 | 24.26 | |||
12 | A | 1156 | 1156 | 35.29 | |||
13 | A | 1089 | 1089 | 196.71 | |||
14 | A | 937 | 937 | 3.26 | |||
15 | A | 880 | 880 | 141.24 | |||
16 | A | 490 | 490 | 46.03 | |||
17 | A | 406 | 406 | 104.76 | |||
18 | A | 302 | 302 | 60.73 |
A | B | C |
---|---|---|
1.29166 | 0.32420 | 0.29056 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.223 | -0.156 | -0.020 |
C2 | -0.037 | 0.536 | 0.047 |
O3 | -1.188 | -0.266 | -0.114 |
H4 | 1.253 | -0.716 | -0.860 |
H5 | 1.323 | -0.790 | 0.759 |
H6 | -0.072 | 1.085 | 0.990 |
H7 | -0.080 | 1.256 | -0.766 |
H8 | -1.252 | -0.837 | 0.649 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4387 | 2.4150 | 1.0103 | 1.0101 | 2.0579 | 2.0604 | 2.6526 | C2 | 1.4387 | 1.4114 | 2.0138 | 2.0288 | 1.0919 | 1.0871 | 1.9293 | O3 | 2.4150 | 1.4114 | 2.5922 | 2.7099 | 2.0708 | 1.9925 | 0.9553 | H4 | 1.0103 | 2.0138 | 2.5922 | 1.6227 | 2.9022 | 2.3824 | 2.9272 | H5 | 1.0101 | 2.0288 | 2.7099 | 1.6227 | 2.3482 | 2.9123 | 2.5780 | H6 | 2.0579 | 1.0919 | 2.0708 | 2.9022 | 2.3482 | 1.7644 | 2.2808 | H7 | 2.0604 | 1.0871 | 1.9925 | 2.3824 | 2.9123 | 1.7644 | 2.7854 | H8 | 2.6526 | 1.9293 | 0.9553 | 2.9272 | 2.5780 | 2.2808 | 2.7854 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.841 | N1 | C2 | H6 | 108.038 | |
N1 | C2 | H7 | 108.516 | C2 | N1 | H4 | 109.383 | |
C2 | N1 | H5 | 110.662 | C2 | O3 | H8 | 107.644 | |
O3 | C2 | H6 | 110.990 | O3 | C2 | H7 | 105.034 | |
H4 | N1 | H5 | 106.862 | H6 | C2 | H7 | 108.142 |