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 | -359.011534 |
Energy at 298.15K | -359.019582 |
HF Energy | -357.648543 |
Nuclear repulsion energy | 252.714328 |
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' | 3189 | 3028 | 9.81 | |||
2 | A' | 3125 | 2967 | 9.95 | |||
3 | A' | 3111 | 2954 | 9.14 | |||
4 | A' | 1847 | 1754 | 254.59 | |||
5 | A' | 1550 | 1472 | 4.02 | |||
6 | A' | 1527 | 1450 | 5.06 | |||
7 | A' | 1442 | 1369 | 0.99 | |||
8 | A' | 1411 | 1339 | 13.09 | |||
9 | A' | 1311 | 1245 | 245.33 | |||
10 | A' | 1169 | 1110 | 19.90 | |||
11 | A' | 1089 | 1034 | 71.62 | |||
12 | A' | 956 | 907 | 63.13 | |||
13 | A' | 880 | 835 | 264.01 | |||
14 | A' | 735 | 698 | 20.64 | |||
15 | A' | 587 | 557 | 0.24 | |||
16 | A' | 387 | 368 | 0.15 | |||
17 | A' | 234 | 222 | 0.55 | |||
18 | A" | 3199 | 3037 | 16.69 | |||
19 | A" | 3166 | 3005 | 5.85 | |||
20 | A" | 1515 | 1438 | 7.14 | |||
21 | A" | 1316 | 1250 | 0.84 | |||
22 | A" | 1203 | 1142 | 3.64 | |||
23 | A" | 841 | 799 | 0.13 | |||
24 | A" | 795 | 755 | 10.91 | |||
25 | A" | 279 | 265 | 0.49 | |||
26 | A" | 134 | 127 | 1.12 | |||
27 | A" | 106 | 100 | 0.17 |
A | B | C |
---|---|---|
0.33555 | 0.07489 | 0.06265 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.095 | -0.307 | 0.000 |
O2 | 0.000 | 0.568 | 0.000 |
O3 | 2.149 | 0.269 | 0.000 |
O4 | 0.857 | -1.491 | 0.000 |
C5 | -1.260 | -0.115 | 0.000 |
C6 | -2.298 | 0.973 | 0.000 |
H7 | -1.333 | -0.742 | 0.881 |
H8 | -1.333 | -0.742 | -0.881 |
H9 | -3.286 | 0.526 | 0.000 |
H10 | -2.201 | 1.597 | 0.881 |
H11 | -2.201 | 1.597 | -0.881 |
N1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4015 | 1.2013 | 1.2075 | 2.3630 | 3.6265 | 2.6186 | 2.6186 | 4.4595 | 3.9063 | 3.9063 | O2 | 1.4015 | 2.1694 | 2.2300 | 1.4333 | 2.3337 | 2.0660 | 2.0660 | 3.2866 | 2.5839 | 2.5839 | O3 | 1.2013 | 2.1694 | 2.1834 | 3.4307 | 4.5024 | 3.7308 | 3.7308 | 5.4411 | 4.6319 | 4.6319 | O4 | 1.2075 | 2.2300 | 2.1834 | 2.5253 | 4.0033 | 2.4760 | 2.4760 | 4.6078 | 4.4335 | 4.4335 | C5 | 2.3630 | 1.4333 | 3.4307 | 2.5253 | 1.5034 | 1.0841 | 1.0841 | 2.1246 | 2.1418 | 2.1418 | C6 | 3.6265 | 2.3337 | 4.5024 | 4.0033 | 1.5034 | 2.1566 | 2.1566 | 1.0847 | 1.0835 | 1.0835 | H7 | 2.6186 | 2.0660 | 3.7308 | 2.4760 | 1.0841 | 2.1566 | 1.7620 | 2.4901 | 2.4946 | 3.0540 | H8 | 2.6186 | 2.0660 | 3.7308 | 2.4760 | 1.0841 | 2.1566 | 1.7620 | 2.4901 | 3.0540 | 2.4946 | H9 | 4.4595 | 3.2866 | 5.4411 | 4.6078 | 2.1246 | 1.0847 | 2.4901 | 2.4901 | 1.7611 | 1.7611 | H10 | 3.9063 | 2.5839 | 4.6319 | 4.4335 | 2.1418 | 1.0835 | 2.4946 | 3.0540 | 1.7611 | 1.7616 | H11 | 3.9063 | 2.5839 | 4.6319 | 4.4335 | 2.1418 | 1.0835 | 3.0540 | 2.4946 | 1.7611 | 1.7616 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | C5 | 112.929 | O2 | N1 | O3 | 112.692 | |
O2 | N1 | O4 | 117.274 | O2 | C5 | C6 | 105.224 | |
O2 | C5 | H7 | 109.524 | O2 | C5 | H8 | 109.524 | |
O3 | N1 | O4 | 130.033 | C5 | C6 | H9 | 109.288 | |
C5 | C6 | H10 | 110.733 | C5 | C6 | H11 | 110.733 | |
C6 | C5 | H7 | 111.894 | C6 | C5 | H8 | 111.894 | |
H7 | C5 | H8 | 108.711 | H9 | C6 | H10 | 108.632 | |
H9 | C6 | H11 | 108.632 | H10 | C6 | H11 | 108.771 |
Electronic state