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 | -208.626041 |
Energy at 298.15K | -208.632422 |
HF Energy | -207.975288 |
Nuclear repulsion energy | 121.294837 |
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' | 3856 | 3655 | 54.13 | |||
2 | A' | 3566 | 3380 | 0.98 | |||
3 | A' | 3210 | 3043 | 11.55 | |||
4 | A' | 3102 | 2940 | 6.71 | |||
5 | A' | 1823 | 1728 | 197.64 | |||
6 | A' | 1503 | 1425 | 46.77 | |||
7 | A' | 1478 | 1401 | 40.41 | |||
8 | A' | 1397 | 1324 | 0.61 | |||
9 | A' | 1310 | 1242 | 98.38 | |||
10 | A' | 1148 | 1088 | 181.24 | |||
11 | A' | 1023 | 969 | 23.16 | |||
12 | A' | 897 | 850 | 1.25 | |||
13 | A' | 555 | 526 | 41.82 | |||
14 | A' | 423 | 401 | 1.74 | |||
15 | A" | 3185 | 3019 | 6.48 | |||
16 | A" | 1476 | 1399 | 7.14 | |||
17 | A" | 1074 | 1018 | 7.13 | |||
18 | A" | 876 | 831 | 22.71 | |||
19 | A" | 623 | 590 | 117.35 | |||
20 | A" | 520 | 493 | 24.49 | |||
21 | A" | 129 | 122 | 0.95 |
A | B | C |
---|---|---|
0.36057 | 0.30841 | 0.17162 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.134 | 0.000 |
C2 | 0.900 | -1.078 | 0.000 |
N3 | 0.312 | 1.370 | 0.000 |
O4 | -1.307 | -0.228 | 0.000 |
H5 | 1.960 | -0.786 | 0.000 |
H6 | 0.688 | -1.694 | 0.889 |
H7 | 0.688 | -1.694 | -0.889 |
H8 | 1.331 | 1.462 | 0.000 |
H9 | -1.797 | 0.607 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5093 | 1.2742 | 1.3559 | 2.1650 | 2.1465 | 2.1465 | 1.8805 | 1.8580 | C2 | 1.5093 | 2.5167 | 2.3645 | 1.0995 | 1.1023 | 1.1023 | 2.5763 | 3.1795 | N3 | 1.2742 | 2.5167 | 2.2743 | 2.7130 | 3.2124 | 3.2124 | 1.0233 | 2.2428 | O4 | 1.3559 | 2.3645 | 2.2743 | 3.3138 | 2.6307 | 2.6307 | 3.1330 | 0.9679 | H5 | 2.1650 | 1.0995 | 2.7130 | 3.3138 | 1.7979 | 1.7979 | 2.3343 | 4.0065 | H6 | 2.1465 | 1.1023 | 3.2124 | 2.6307 | 1.7979 | 1.7773 | 3.3420 | 3.5016 | H7 | 2.1465 | 1.1023 | 3.2124 | 2.6307 | 1.7979 | 1.7773 | 3.3420 | 3.5016 | H8 | 1.8805 | 2.5763 | 1.0233 | 3.1330 | 2.3343 | 3.3420 | 3.3420 | 3.2431 | H9 | 1.8580 | 3.1795 | 2.2428 | 0.9679 | 4.0065 | 3.5016 | 3.5016 | 3.2431 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.201 | C1 | C2 | H6 | 109.566 | |
C1 | C2 | H7 | 109.566 | C1 | N3 | H8 | 109.383 | |
C1 | O4 | H9 | 104.947 | C2 | C1 | N3 | 129.226 | |
C2 | C1 | O4 | 111.109 | N3 | C1 | O4 | 119.664 | |
H5 | C2 | H6 | 109.490 | H5 | C2 | H7 | 109.490 | |
H6 | C2 | H7 | 107.448 |