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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -208.612918 |
Energy at 298.15K | -208.619261 |
HF Energy | -207.949819 |
Nuclear repulsion energy | 121.039636 |
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' | 3671 | 3671 | ||||
2 | A' | 3481 | 3481 | ||||
3 | A' | 3166 | 3166 | ||||
4 | A' | 3070 | 3070 | ||||
5 | A' | 1766 | 1766 | ||||
6 | A' | 1533 | 1533 | ||||
7 | A' | 1485 | 1485 | ||||
8 | A' | 1428 | 1428 | ||||
9 | A' | 1298 | 1298 | ||||
10 | A' | 1137 | 1137 | ||||
11 | A' | 1039 | 1039 | ||||
12 | A' | 884 | 884 | ||||
13 | A' | 551 | 551 | ||||
14 | A' | 424 | 424 | ||||
15 | A" | 3145 | 3145 | ||||
16 | A" | 1515 | 1515 | ||||
17 | A" | 1089 | 1089 | ||||
18 | A" | 867 | 867 | ||||
19 | A" | 630 | 630 | ||||
20 | A" | 515 | 515 | ||||
21 | A" | 125 | 125 |
A | B | C |
---|---|---|
0.35919 | 0.30742 | 0.17096 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.131 | 0.000 |
C2 | 0.956 | -1.030 | 0.000 |
N3 | 0.234 | 1.389 | 0.000 |
O4 | -1.292 | -0.303 | 0.000 |
H5 | 1.994 | -0.682 | 0.000 |
H6 | 0.781 | -1.653 | 0.886 |
H7 | 0.781 | -1.653 | -0.886 |
H8 | 1.243 | 1.567 | 0.000 |
H9 | -1.837 | 0.512 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5048 | 1.2794 | 1.3634 | 2.1536 | 2.1400 | 2.1400 | 1.8988 | 1.8758 | C2 | 1.5048 | 2.5252 | 2.3635 | 1.0948 | 1.0969 | 1.0969 | 2.6132 | 3.1906 | N3 | 1.2794 | 2.5252 | 2.2790 | 2.7178 | 3.2157 | 3.2157 | 1.0240 | 2.2496 | O4 | 1.3634 | 2.3635 | 2.2790 | 3.3083 | 2.6281 | 2.6281 | 3.1501 | 0.9795 | H5 | 2.1536 | 1.0948 | 2.7178 | 3.3083 | 1.7889 | 1.7889 | 2.3710 | 4.0126 | H6 | 2.1400 | 1.0969 | 3.2157 | 2.6281 | 1.7889 | 1.7713 | 3.3717 | 3.5105 | H7 | 2.1400 | 1.0969 | 3.2157 | 2.6281 | 1.7889 | 1.7713 | 3.3717 | 3.5105 | H8 | 1.8988 | 2.6132 | 1.0240 | 3.1501 | 2.3710 | 3.3717 | 3.3717 | 3.2556 | H9 | 1.8758 | 3.1906 | 2.2496 | 0.9795 | 4.0126 | 3.5105 | 3.5105 | 3.2556 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.887 | C1 | C2 | H6 | 109.684 | |
C1 | C2 | H7 | 109.684 | C1 | N3 | H8 | 110.546 | |
C1 | O4 | H9 | 105.204 | C2 | C1 | N3 | 129.993 | |
C2 | C1 | O4 | 110.885 | N3 | C1 | O4 | 119.122 | |
H5 | C2 | H6 | 109.417 | H5 | C2 | H7 | 109.417 | |
H6 | C2 | H7 | 107.692 |