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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -358.766991 |
Energy at 298.15K | -358.775046 |
HF Energy | -357.550990 |
Nuclear repulsion energy | 253.079298 |
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' | 3187 | 3014 | 10.86 | |||
2 | A' | 3126 | 2956 | 7.74 | |||
3 | A' | 3103 | 2934 | 8.03 | |||
4 | A' | 1786 | 1689 | 426.83 | |||
5 | A' | 1556 | 1471 | 1.84 | |||
6 | A' | 1529 | 1446 | 4.77 | |||
7 | A' | 1461 | 1382 | 10.67 | |||
8 | A' | 1437 | 1359 | 69.36 | |||
9 | A' | 1380 | 1305 | 193.51 | |||
10 | A' | 1173 | 1109 | 20.64 | |||
11 | A' | 1089 | 1030 | 93.71 | |||
12 | A' | 991 | 937 | 128.54 | |||
13 | A' | 927 | 877 | 49.93 | |||
14 | A' | 750 | 709 | 1.32 | |||
15 | A' | 596 | 563 | 3.84 | |||
16 | A' | 396 | 375 | 2.94 | |||
17 | A' | 238 | 225 | 0.34 | |||
18 | A" | 3199 | 3025 | 20.37 | |||
19 | A" | 3176 | 3003 | 1.65 | |||
20 | A" | 1517 | 1434 | 5.58 | |||
21 | A" | 1314 | 1243 | 0.90 | |||
22 | A" | 1208 | 1142 | 4.13 | |||
23 | A" | 839 | 793 | 0.46 | |||
24 | A" | 816 | 772 | 14.50 | |||
25 | A" | 259 | 245 | 0.43 | |||
26 | A" | 129 | 122 | 0.93 | |||
27 | A" | 107 | 102 | 0.27 |
A | B | C |
---|---|---|
0.33653 | 0.07500 | 0.06278 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.094 | -0.285 | 0.000 |
O2 | 0.000 | 0.555 | 0.000 |
O3 | 2.135 | 0.304 | 0.000 |
O4 | 0.888 | -1.472 | 0.000 |
C5 | -1.260 | -0.145 | 0.000 |
C6 | -2.314 | 0.946 | 0.000 |
H7 | -1.321 | -0.777 | 0.886 |
H8 | -1.321 | -0.777 | -0.886 |
H9 | -3.306 | 0.490 | 0.000 |
H10 | -2.220 | 1.575 | 0.887 |
H11 | -2.220 | 1.575 | -0.887 |
N1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3792 | 1.1964 | 1.2050 | 2.3582 | 3.6235 | 2.6190 | 2.6190 | 4.4671 | 3.9019 | 3.9019 | O2 | 1.3792 | 2.1498 | 2.2135 | 1.4418 | 2.3471 | 2.0754 | 2.0754 | 3.3065 | 2.5988 | 2.5988 | O3 | 1.1964 | 2.1498 | 2.1704 | 3.4249 | 4.4954 | 3.7283 | 3.7283 | 5.4440 | 4.6225 | 4.6225 | O4 | 1.2050 | 2.2135 | 2.1704 | 2.5254 | 4.0128 | 2.4796 | 2.4796 | 4.6299 | 4.4418 | 4.4418 | C5 | 2.3582 | 1.4418 | 3.4249 | 2.5254 | 1.5167 | 1.0906 | 1.0906 | 2.1415 | 2.1595 | 2.1595 | C6 | 3.6235 | 2.3471 | 4.4954 | 4.0128 | 1.5167 | 2.1776 | 2.1776 | 1.0916 | 1.0909 | 1.0909 | H7 | 2.6190 | 2.0754 | 3.7283 | 2.4796 | 1.0906 | 2.1776 | 1.7727 | 2.5158 | 2.5179 | 3.0795 | H8 | 2.6190 | 2.0754 | 3.7283 | 2.4796 | 1.0906 | 2.1776 | 1.7727 | 2.5158 | 3.0795 | 2.5179 | H9 | 4.4671 | 3.3065 | 5.4440 | 4.6299 | 2.1415 | 1.0916 | 2.5158 | 2.5158 | 1.7728 | 1.7728 | H10 | 3.9019 | 2.5988 | 4.6225 | 4.4418 | 2.1595 | 1.0909 | 2.5179 | 3.0795 | 1.7728 | 1.7733 | H11 | 3.9019 | 2.5988 | 4.6225 | 4.4418 | 2.1595 | 1.0909 | 3.0795 | 2.5179 | 1.7728 | 1.7733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | C5 | 113.410 | O2 | N1 | O3 | 112.968 | |
O2 | N1 | O4 | 117.709 | O2 | C5 | C6 | 104.967 | |
O2 | C5 | H7 | 109.291 | O2 | C5 | H8 | 109.291 | |
O3 | N1 | O4 | 129.323 | C5 | C6 | H9 | 109.288 | |
C5 | C6 | H10 | 110.753 | C5 | C6 | H11 | 110.753 | |
C6 | C5 | H7 | 112.234 | C6 | C5 | H8 | 112.234 | |
H7 | C5 | H8 | 108.718 | H9 | C6 | H10 | 108.633 | |
H9 | C6 | H11 | 108.633 | H10 | C6 | H11 | 108.726 |