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 | -288.902539 |
Energy at 298.15K | -288.915789 |
HF Energy | -288.902539 |
Nuclear repulsion energy | 262.776423 |
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' | 3471 | 3422 | 11.71 | |||
2 | A' | 3078 | 3035 | 48.26 | |||
3 | A' | 3060 | 3017 | 45.24 | |||
4 | A' | 3013 | 2970 | 38.26 | |||
5 | A' | 2993 | 2951 | 5.69 | |||
6 | A' | 2838 | 2798 | 175.75 | |||
7 | A' | 1485 | 1464 | 7.54 | |||
8 | A' | 1460 | 1440 | 5.66 | |||
9 | A' | 1455 | 1435 | 15.19 | |||
10 | A' | 1399 | 1380 | 32.51 | |||
11 | A' | 1384 | 1365 | 22.79 | |||
12 | A' | 1369 | 1349 | 0.31 | |||
13 | A' | 1279 | 1261 | 3.67 | |||
14 | A' | 1151 | 1135 | 0.90 | |||
15 | A' | 1134 | 1118 | 11.30 | |||
16 | A' | 1038 | 1023 | 3.87 | |||
17 | A' | 902 | 889 | 11.85 | |||
18 | A' | 815 | 803 | 1.42 | |||
19 | A' | 732 | 722 | 22.53 | |||
20 | A' | 448 | 442 | 3.75 | |||
21 | A' | 417 | 411 | 0.17 | |||
22 | A' | 211 | 208 | 0.66 | |||
23 | A' | 206 | 203 | 1.59 | |||
24 | A' | 107 | 105 | 0.26 | |||
25 | A" | 3077 | 3034 | 0.01 | |||
26 | A" | 3060 | 3017 | 14.57 | |||
27 | A" | 3000 | 2958 | 0.25 | |||
28 | A" | 2992 | 2950 | 56.74 | |||
29 | A" | 2823 | 2784 | 8.46 | |||
30 | A" | 1482 | 1461 | 0.98 | |||
31 | A" | 1458 | 1438 | 0.50 | |||
32 | A" | 1443 | 1423 | 1.40 | |||
33 | A" | 1379 | 1359 | 11.39 | |||
34 | A" | 1341 | 1322 | 33.88 | |||
35 | A" | 1274 | 1256 | 1.61 | |||
36 | A" | 1171 | 1154 | 2.17 | |||
37 | A" | 1069 | 1054 | 0.56 | |||
38 | A" | 1039 | 1025 | 27.30 | |||
39 | A" | 929 | 916 | 0.02 | |||
40 | A" | 792 | 781 | 0.07 | |||
41 | A" | 534 | 526 | 21.84 | |||
42 | A" | 387 | 382 | 88.92 | |||
43 | A" | 337 | 332 | 0.58 | |||
44 | A" | 241 | 237 | 0.01 | |||
45 | A" | 133 | 132 | 0.02 |
A | B | C |
---|---|---|
0.25297 | 0.06682 | 0.05852 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.159 | -0.166 | 0.000 |
O2 | 1.130 | -0.805 | 0.000 |
H3 | 1.788 | -0.079 | 0.000 |
C4 | -0.278 | -0.215 | 2.478 |
C5 | -0.278 | -0.215 | -2.478 |
C6 | -0.278 | 0.640 | 1.217 |
C7 | -0.278 | 0.640 | -1.217 |
H8 | 0.658 | -0.772 | 2.568 |
H9 | 0.658 | -0.772 | -2.568 |
H10 | 0.534 | 1.396 | -1.262 |
H11 | 0.534 | 1.396 | 1.262 |
H12 | -1.222 | 1.190 | -1.133 |
H13 | -1.222 | 1.190 | 1.133 |
H14 | -1.101 | -0.935 | 2.447 |
H15 | -1.101 | -0.935 | -2.447 |
H16 | -0.395 | 0.416 | 3.364 |
H17 | -0.395 | 0.416 | -3.364 |
N1 | O2 | H3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4387 | 1.9492 | 2.4810 | 2.4810 | 1.4644 | 1.4644 | 2.7621 | 2.7621 | 2.1249 | 2.1249 | 2.0622 | 2.0622 | 2.7328 | 2.7328 | 3.4223 | 3.4223 | O2 | 1.4387 | 0.9801 | 2.9101 | 2.9101 | 2.3561 | 2.3561 | 2.6116 | 2.6116 | 2.6068 | 2.6068 | 3.2858 | 3.2858 | 3.3145 | 3.3145 | 3.8905 | 3.8905 | H3 | 1.9492 | 0.9801 | 3.2291 | 3.2291 | 2.5034 | 2.5034 | 2.8905 | 2.8905 | 2.3116 | 2.3116 | 3.4578 | 3.4578 | 3.8823 | 3.8823 | 4.0412 | 4.0412 | C4 | 2.4810 | 2.9101 | 3.2291 | 4.9552 | 1.5234 | 3.7923 | 1.0922 | 5.1619 | 4.1527 | 2.1758 | 3.9875 | 2.1625 | 1.0939 | 5.0448 | 1.0948 | 5.8770 | C5 | 2.4810 | 2.9101 | 3.2291 | 4.9552 | 3.7923 | 1.5234 | 5.1619 | 1.0922 | 2.1758 | 4.1527 | 2.1625 | 3.9875 | 5.0448 | 1.0939 | 5.8770 | 1.0948 | C6 | 1.4644 | 2.3561 | 2.5034 | 1.5234 | 3.7923 | 2.4339 | 2.1665 | 4.1468 | 2.7164 | 1.1108 | 2.5913 | 1.0962 | 2.1613 | 4.0723 | 2.1620 | 4.5881 | C7 | 1.4644 | 2.3561 | 2.5034 | 3.7923 | 1.5234 | 2.4339 | 4.1468 | 2.1665 | 1.1108 | 2.7164 | 1.0962 | 2.5913 | 4.0723 | 2.1613 | 4.5881 | 2.1620 | H8 | 2.7621 | 2.6116 | 2.8905 | 1.0922 | 5.1619 | 2.1665 | 4.1468 | 5.1364 | 4.4035 | 2.5342 | 4.5911 | 3.0731 | 1.7707 | 5.3174 | 1.7758 | 6.1411 | H9 | 2.7621 | 2.6116 | 2.8905 | 5.1619 | 1.0922 | 4.1468 | 2.1665 | 5.1364 | 2.5342 | 4.4035 | 3.0731 | 4.5911 | 5.3174 | 1.7707 | 6.1411 | 1.7758 | H10 | 2.1249 | 2.6068 | 2.3116 | 4.1527 | 2.1758 | 2.7164 | 1.1108 | 4.4035 | 2.5342 | 2.5248 | 1.7731 | 2.9770 | 4.6766 | 3.0844 | 4.8197 | 2.4984 | H11 | 2.1249 | 2.6068 | 2.3116 | 2.1758 | 4.1527 | 1.1108 | 2.7164 | 2.5342 | 4.4035 | 2.5248 | 2.9770 | 1.7731 | 3.0844 | 4.6766 | 2.4984 | 4.8197 | H12 | 2.0622 | 3.2858 | 3.4578 | 3.9875 | 2.1625 | 2.5913 | 1.0962 | 4.5911 | 3.0731 | 1.7731 | 2.9770 | 2.2651 | 4.1647 | 2.5016 | 4.6371 | 2.5025 | H13 | 2.0622 | 3.2858 | 3.4578 | 2.1625 | 3.9875 | 1.0962 | 2.5913 | 3.0731 | 4.5911 | 2.9770 | 1.7731 | 2.2651 | 2.5016 | 4.1647 | 2.5025 | 4.6371 | H14 | 2.7328 | 3.3145 | 3.8823 | 1.0939 | 5.0448 | 2.1613 | 4.0723 | 1.7707 | 5.3174 | 4.6766 | 3.0844 | 4.1647 | 2.5016 | 4.8944 | 1.7790 | 6.0080 | H15 | 2.7328 | 3.3145 | 3.8823 | 5.0448 | 1.0939 | 4.0723 | 2.1613 | 5.3174 | 1.7707 | 3.0844 | 4.6766 | 2.5016 | 4.1647 | 4.8944 | 6.0080 | 1.7790 | H16 | 3.4223 | 3.8905 | 4.0412 | 1.0948 | 5.8770 | 2.1620 | 4.5881 | 1.7758 | 6.1411 | 4.8197 | 2.4984 | 4.6371 | 2.5025 | 1.7790 | 6.0080 | 6.7283 | H17 | 3.4223 | 3.8905 | 4.0412 | 5.8770 | 1.0948 | 4.5881 | 2.1620 | 6.1411 | 1.7758 | 2.4984 | 4.8197 | 2.5025 | 4.6371 | 6.0080 | 1.7790 | 6.7283 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.246 | N1 | C6 | C4 | 112.707 | |
N1 | C6 | H11 | 110.172 | N1 | C6 | H13 | 106.370 | |
N1 | C7 | C5 | 112.707 | N1 | C7 | H10 | 110.172 | |
N1 | C7 | H12 | 106.370 | O2 | N1 | C6 | 109.015 | |
O2 | N1 | C7 | 109.015 | C4 | C6 | H11 | 110.566 | |
C4 | C6 | H13 | 109.973 | C5 | C7 | H10 | 110.566 | |
C5 | C7 | H12 | 109.973 | C6 | N1 | C7 | 112.616 | |
C6 | C4 | H8 | 110.719 | C6 | C4 | H14 | 110.162 | |
C6 | C4 | H16 | 110.496 | C7 | C5 | H9 | 110.719 | |
C7 | C5 | H15 | 110.162 | C7 | C5 | H17 | 110.496 | |
H8 | C4 | H14 | 108.166 | H8 | C4 | H16 | 108.571 | |
H9 | C5 | H15 | 108.166 | H9 | C5 | H17 | 108.571 | |
H10 | C7 | H12 | 106.804 | H11 | C6 | H13 | 106.804 | |
H14 | C4 | H16 | 108.659 | H15 | C5 | H17 | 108.659 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.059 | |||
2 | O | -0.287 | |||
3 | H | 0.180 | |||
4 | C | -0.244 | |||
5 | C | -0.244 | |||
6 | C | -0.010 | |||
7 | C | -0.010 | |||
8 | H | 0.091 | |||
9 | H | 0.091 | |||
10 | H | 0.021 | |||
11 | H | 0.021 | |||
12 | H | 0.065 | |||
13 | H | 0.065 | |||
14 | H | 0.084 | |||
15 | H | 0.084 | |||
16 | H | 0.076 | |||
17 | H | 0.076 |
x | y | z | Total | |
---|---|---|---|---|
0.070 | 2.096 | 0.000 | 2.097 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.319 | -0.085 | 0.000 |
y | -0.085 | 9.131 | 0.000 |
z | 0.000 | 0.000 | 11.723 |
<r2> | 212.851 |
---|---|
(<r2>)1/2 | 14.589 |