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 | -212.398691 |
Energy at 298.15K | -212.411793 |
HF Energy | -212.398691 |
Nuclear repulsion energy | 200.545862 |
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' | 3712 | 3373 | 0.21 | |||
2 | A' | 3246 | 2950 | 73.63 | |||
3 | A' | 3224 | 2929 | 118.71 | |||
4 | A' | 3212 | 2918 | 0.97 | |||
5 | A' | 3167 | 2877 | 4.76 | |||
6 | A' | 3151 | 2863 | 29.67 | |||
7 | A' | 1798 | 1634 | 40.10 | |||
8 | A' | 1635 | 1486 | 7.64 | |||
9 | A' | 1620 | 1472 | 2.25 | |||
10 | A' | 1603 | 1456 | 0.05 | |||
11 | A' | 1555 | 1413 | 4.82 | |||
12 | A' | 1527 | 1388 | 12.42 | |||
13 | A' | 1385 | 1259 | 22.47 | |||
14 | A' | 1352 | 1229 | 36.50 | |||
15 | A' | 1147 | 1042 | 9.64 | |||
16 | A' | 1025 | 931 | 5.37 | |||
17 | A' | 984 | 894 | 3.46 | |||
18 | A' | 940 | 854 | 158.92 | |||
19 | A' | 787 | 715 | 0.99 | |||
20 | A' | 482 | 438 | 8.88 | |||
21 | A' | 452 | 410 | 0.08 | |||
22 | A' | 361 | 328 | 1.27 | |||
23 | A' | 294 | 267 | 0.01 | |||
24 | A" | 3791 | 3445 | 0.13 | |||
25 | A" | 3238 | 2942 | 2.03 | |||
26 | A" | 3216 | 2922 | 60.49 | |||
27 | A" | 3209 | 2916 | 13.81 | |||
28 | A" | 3158 | 2869 | 55.80 | |||
29 | A" | 1627 | 1478 | 4.31 | |||
30 | A" | 1607 | 1460 | 0.00 | |||
31 | A" | 1598 | 1452 | 0.01 | |||
32 | A" | 1534 | 1394 | 11.53 | |||
33 | A" | 1459 | 1326 | 3.17 | |||
34 | A" | 1221 | 1110 | 1.23 | |||
35 | A" | 1095 | 995 | 1.28 | |||
36 | A" | 1039 | 944 | 0.00 | |||
37 | A" | 999 | 907 | 0.00 | |||
38 | A" | 483 | 439 | 6.75 | |||
39 | A" | 369 | 335 | 4.95 | |||
40 | A" | 307 | 279 | 11.12 | |||
41 | A" | 291 | 264 | 26.83 | |||
42 | A" | 221 | 200 | 5.49 |
A | B | C |
---|---|---|
0.15446 | 0.15337 | 0.15048 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.013 | 0.014 | 0.000 |
N2 | -0.541 | 1.379 | 0.000 |
C3 | 1.522 | -0.010 | 0.000 |
C4 | -0.541 | -0.687 | 1.252 |
C5 | -0.541 | -0.687 | -1.252 |
H6 | -0.232 | 1.884 | -0.806 |
H7 | -0.232 | 1.884 | 0.806 |
H8 | 1.905 | -1.026 | 0.000 |
H9 | 1.915 | 0.494 | -0.878 |
H10 | 1.915 | 0.494 | 0.878 |
H11 | -0.197 | -0.184 | 2.151 |
H12 | -0.197 | -0.184 | -2.151 |
H13 | -1.625 | -0.682 | 1.259 |
H14 | -0.198 | -1.715 | 1.297 |
H15 | -1.625 | -0.682 | -1.259 |
H16 | -0.198 | -1.715 | -1.297 |
C1 | N2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4639 | 1.5354 | 1.5290 | 1.5290 | 2.0485 | 2.0485 | 2.1815 | 2.1724 | 2.1724 | 2.1682 | 2.1682 | 2.1605 | 2.1689 | 2.1605 | 2.1689 | N2 | 1.4639 | 2.4875 | 2.4157 | 2.4157 | 1.0001 | 1.0001 | 3.4304 | 2.7546 | 2.7546 | 2.6812 | 2.6812 | 2.6474 | 3.3722 | 2.6474 | 3.3722 | C3 | 1.5354 | 2.4875 | 2.5069 | 2.5069 | 2.7049 | 2.7049 | 1.0856 | 1.0860 | 1.0860 | 2.7595 | 2.7595 | 3.4555 | 2.7472 | 3.4555 | 2.7472 | C4 | 1.5290 | 2.4157 | 2.5069 | 2.5041 | 3.3078 | 2.6279 | 2.7689 | 3.4593 | 2.7513 | 1.0864 | 3.4575 | 1.0832 | 1.0848 | 2.7350 | 2.7696 | C5 | 1.5290 | 2.4157 | 2.5069 | 2.5041 | 2.6279 | 3.3078 | 2.7689 | 2.7513 | 3.4593 | 3.4575 | 1.0864 | 2.7350 | 2.7696 | 1.0832 | 1.0848 | H6 | 2.0485 | 1.0001 | 2.7049 | 3.3078 | 2.6279 | 1.6118 | 3.6995 | 2.5591 | 3.0625 | 3.6087 | 2.4674 | 3.5765 | 4.1685 | 2.9550 | 3.6327 | H7 | 2.0485 | 1.0001 | 2.7049 | 2.6279 | 3.3078 | 1.6118 | 3.6995 | 3.0625 | 2.5591 | 2.4674 | 3.6087 | 2.9550 | 3.6327 | 3.5765 | 4.1685 | H8 | 2.1815 | 3.4304 | 1.0856 | 2.7689 | 2.7689 | 3.6995 | 3.6995 | 1.7555 | 1.7555 | 3.1235 | 3.1235 | 3.7631 | 2.5646 | 3.7631 | 2.5646 | H9 | 2.1724 | 2.7546 | 1.0860 | 3.4593 | 2.7513 | 2.5591 | 3.0625 | 1.7555 | 1.7559 | 3.7548 | 2.5580 | 4.2991 | 3.7516 | 3.7496 | 3.0856 | H10 | 2.1724 | 2.7546 | 1.0860 | 2.7513 | 3.4593 | 3.0625 | 2.5591 | 1.7555 | 1.7559 | 2.5580 | 3.7548 | 3.7496 | 3.0856 | 4.2991 | 3.7516 | H11 | 2.1682 | 2.6812 | 2.7595 | 1.0864 | 3.4575 | 3.6087 | 2.4674 | 3.1235 | 3.7548 | 2.5580 | 4.3026 | 1.7554 | 1.7536 | 3.7307 | 3.7726 | H12 | 2.1682 | 2.6812 | 2.7595 | 3.4575 | 1.0864 | 2.4674 | 3.6087 | 3.1235 | 2.5580 | 3.7548 | 4.3026 | 3.7307 | 3.7726 | 1.7554 | 1.7536 | H13 | 2.1605 | 2.6474 | 3.4555 | 1.0832 | 2.7350 | 3.5765 | 2.9550 | 3.7631 | 4.2991 | 3.7496 | 1.7554 | 3.7307 | 1.7615 | 2.5187 | 3.1039 | H14 | 2.1689 | 3.3722 | 2.7472 | 1.0848 | 2.7696 | 4.1685 | 3.6327 | 2.5646 | 3.7516 | 3.0856 | 1.7536 | 3.7726 | 1.7615 | 3.1039 | 2.5932 | H15 | 2.1605 | 2.6474 | 3.4555 | 2.7350 | 1.0832 | 2.9550 | 3.5765 | 3.7631 | 3.7496 | 4.2991 | 3.7307 | 1.7554 | 2.5187 | 3.1039 | 1.7615 | H16 | 2.1689 | 3.3722 | 2.7472 | 2.7696 | 1.0848 | 3.6327 | 4.1685 | 2.5646 | 3.0856 | 3.7516 | 3.7726 | 1.7536 | 3.1039 | 2.5932 | 1.7615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.078 | C1 | N2 | H7 | 111.078 | |
C1 | C3 | H8 | 111.525 | C1 | C3 | H9 | 110.765 | |
C1 | C3 | H10 | 110.765 | C1 | C4 | H11 | 110.860 | |
C1 | C4 | H13 | 110.435 | C1 | C4 | H14 | 111.007 | |
C1 | C5 | H12 | 110.860 | C1 | C5 | H15 | 110.435 | |
N2 | C1 | C3 | 112.045 | N2 | C1 | C4 | 107.619 | |
N2 | C1 | C5 | 107.619 | C3 | C1 | C4 | 109.781 | |
C3 | C1 | C5 | 109.781 | C4 | C1 | C5 | 109.942 | |
H6 | N2 | H7 | 107.375 | H8 | C3 | H9 | 107.879 | |
H8 | C3 | H10 | 107.879 | H9 | C3 | H10 | 107.883 | |
H11 | C4 | H13 | 108.013 | H11 | C4 | H14 | 107.736 | |
H12 | C5 | H15 | 108.013 | H13 | C4 | H14 | 108.683 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.273 | |||
2 | N | -0.444 | |||
3 | C | -0.318 | |||
4 | C | -0.311 | |||
5 | C | -0.311 | |||
6 | H | 0.181 | |||
7 | H | 0.181 | |||
8 | H | 0.079 | |||
9 | H | 0.079 | |||
10 | H | 0.079 | |||
11 | H | 0.075 | |||
12 | H | 0.075 | |||
13 | H | 0.102 | |||
14 | H | 0.080 | |||
15 | H | 0.102 | |||
16 | H | 0.080 |
x | y | z | Total | |
---|---|---|---|---|
1.280 | 0.054 | 0.000 | 1.281 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.861 | 0.056 | 0.000 |
y | 0.056 | 7.961 | 0.000 |
z | 0.000 | 0.000 | 8.120 |
<r2> | 129.459 |
---|---|
(<r2>)1/2 | 11.378 |