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 | -212.397171 |
Energy at 298.15K | -212.410144 |
HF Energy | -212.397171 |
Nuclear repulsion energy | 189.416470 |
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' | 3736 | 3380 | 0.27 | |||
2 | A' | 3227 | 2919 | 80.02 | |||
3 | A' | 3209 | 2903 | 111.36 | |||
4 | A' | 3171 | 2869 | 44.47 | |||
5 | A' | 3153 | 2852 | 22.74 | |||
6 | A' | 3072 | 2779 | 180.79 | |||
7 | A' | 1649 | 1492 | 1.28 | |||
8 | A' | 1614 | 1460 | 2.90 | |||
9 | A' | 1606 | 1453 | 11.07 | |||
10 | A' | 1560 | 1411 | 1.84 | |||
11 | A' | 1519 | 1374 | 0.47 | |||
12 | A' | 1428 | 1292 | 5.47 | |||
13 | A' | 1329 | 1202 | 2.70 | |||
14 | A' | 1269 | 1148 | 17.72 | |||
15 | A' | 1123 | 1016 | 6.58 | |||
16 | A' | 960 | 869 | 2.36 | |||
17 | A' | 888 | 804 | 3.12 | |||
18 | A' | 813 | 735 | 76.36 | |||
19 | A' | 450 | 407 | 0.38 | |||
20 | A' | 275 | 249 | 1.34 | |||
21 | A' | 200 | 181 | 0.93 | |||
22 | A' | 120 | 108 | 1.59 | |||
23 | A" | 3227 | 2919 | 10.78 | |||
24 | A" | 3208 | 2902 | 35.81 | |||
25 | A" | 3165 | 2863 | 2.00 | |||
26 | A" | 3152 | 2851 | 38.56 | |||
27 | A" | 3064 | 2771 | 7.36 | |||
28 | A" | 1643 | 1486 | 42.38 | |||
29 | A" | 1636 | 1480 | 0.38 | |||
30 | A" | 1612 | 1458 | 3.47 | |||
31 | A" | 1601 | 1448 | 9.65 | |||
32 | A" | 1535 | 1388 | 8.62 | |||
33 | A" | 1480 | 1339 | 23.59 | |||
34 | A" | 1392 | 1259 | 2.14 | |||
35 | A" | 1248 | 1129 | 58.34 | |||
36 | A" | 1209 | 1094 | 6.90 | |||
37 | A" | 1145 | 1036 | 0.04 | |||
38 | A" | 1000 | 905 | 0.72 | |||
39 | A" | 864 | 782 | 0.43 | |||
40 | A" | 457 | 413 | 0.21 | |||
41 | A" | 275 | 249 | 0.51 | |||
42 | A" | 113 | 102 | 0.85 |
A | B | C |
---|---|---|
0.60162 | 0.07042 | 0.06636 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.040 | -0.268 | 0.000 |
C2 | 0.012 | 0.516 | 1.216 |
C3 | 0.012 | 0.516 | -1.216 |
C4 | 0.012 | -0.373 | 2.448 |
C5 | 0.012 | -0.373 | -2.448 |
H6 | -0.714 | -0.922 | 0.000 |
H7 | -0.850 | 1.187 | 1.252 |
H8 | 0.894 | 1.149 | 1.228 |
H9 | -0.850 | 1.187 | -1.252 |
H10 | 0.894 | 1.149 | -1.228 |
H11 | 0.005 | 0.225 | 3.352 |
H12 | -0.865 | -1.012 | 2.468 |
H13 | 0.889 | -1.008 | 2.462 |
H14 | 0.005 | 0.225 | -3.352 |
H15 | -0.865 | -1.012 | -2.468 |
H16 | 0.889 | -1.008 | -2.462 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4472 | 1.4472 | 2.4506 | 2.4506 | 0.9986 | 2.1153 | 2.0596 | 2.1153 | 2.0596 | 3.3881 | 2.7323 | 2.7075 | 3.3881 | 2.7323 | 2.7075 | C2 | 1.4472 | 2.4326 | 1.5194 | 3.7709 | 2.0190 | 1.0931 | 1.0850 | 2.6993 | 2.6738 | 2.1554 | 2.1616 | 2.1550 | 4.5775 | 4.0843 | 4.0769 | C3 | 1.4472 | 2.4326 | 3.7709 | 1.5194 | 2.0190 | 2.6993 | 2.6738 | 1.0931 | 1.0850 | 4.5775 | 4.0843 | 4.0769 | 2.1554 | 2.1616 | 2.1550 | C4 | 2.4506 | 1.5194 | 3.7709 | 4.8964 | 2.6121 | 2.1467 | 2.1409 | 4.1071 | 4.0748 | 1.0838 | 1.0856 | 1.0828 | 5.8309 | 5.0348 | 5.0279 | C5 | 2.4506 | 3.7709 | 1.5194 | 4.8964 | 2.6121 | 4.1071 | 4.0748 | 2.1467 | 2.1409 | 5.8309 | 5.0348 | 5.0279 | 1.0838 | 1.0856 | 1.0828 | H6 | 0.9986 | 2.0190 | 2.0190 | 2.6121 | 2.6121 | 2.4562 | 2.8951 | 2.4562 | 2.8951 | 3.6150 | 2.4745 | 2.9393 | 3.6150 | 2.4745 | 2.9393 | H7 | 2.1153 | 1.0931 | 2.6993 | 2.1467 | 4.1071 | 2.4562 | 1.7447 | 2.5040 | 3.0317 | 2.4629 | 2.5125 | 3.0508 | 4.7804 | 4.3213 | 4.6514 | H8 | 2.0596 | 1.0850 | 2.6738 | 2.1409 | 4.0748 | 2.8951 | 1.7447 | 3.0317 | 2.4550 | 2.4813 | 3.0499 | 2.4851 | 4.7555 | 4.6283 | 4.2736 | H9 | 2.1153 | 2.6993 | 1.0931 | 4.1071 | 2.1467 | 2.4562 | 2.5040 | 3.0317 | 1.7447 | 4.7804 | 4.3213 | 4.6514 | 2.4629 | 2.5125 | 3.0508 | H10 | 2.0596 | 2.6738 | 1.0850 | 4.0748 | 2.1409 | 2.8951 | 3.0317 | 2.4550 | 1.7447 | 4.7555 | 4.6283 | 4.2736 | 2.4813 | 3.0499 | 2.4851 | H11 | 3.3881 | 2.1554 | 4.5775 | 1.0838 | 5.8309 | 3.6150 | 2.4629 | 2.4813 | 4.7804 | 4.7555 | 1.7514 | 1.7593 | 6.7038 | 6.0134 | 6.0085 | H12 | 2.7323 | 2.1616 | 4.0843 | 1.0856 | 5.0348 | 2.4745 | 2.5125 | 3.0499 | 4.3213 | 4.6283 | 1.7514 | 1.7546 | 6.0134 | 4.9365 | 5.2330 | H13 | 2.7075 | 2.1550 | 4.0769 | 1.0828 | 5.0279 | 2.9393 | 3.0508 | 2.4851 | 4.6514 | 4.2736 | 1.7593 | 1.7546 | 6.0085 | 5.2330 | 4.9236 | H14 | 3.3881 | 4.5775 | 2.1554 | 5.8309 | 1.0838 | 3.6150 | 4.7804 | 4.7555 | 2.4629 | 2.4813 | 6.7038 | 6.0134 | 6.0085 | 1.7514 | 1.7593 | H15 | 2.7323 | 4.0843 | 2.1616 | 5.0348 | 1.0856 | 2.4745 | 4.3213 | 4.6283 | 2.5125 | 3.0499 | 6.0134 | 4.9365 | 5.2330 | 1.7514 | 1.7546 | H16 | 2.7075 | 4.0769 | 2.1550 | 5.0279 | 1.0828 | 2.9393 | 4.6514 | 4.2736 | 3.0508 | 2.4851 | 6.0085 | 5.2330 | 4.9236 | 1.7593 | 1.7546 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 111.369 | N1 | C2 | H7 | 111.994 | |
N1 | C2 | H8 | 108.003 | N1 | C3 | C5 | 111.369 | |
N1 | C3 | H9 | 111.994 | N1 | C3 | H10 | 108.003 | |
C2 | N1 | C3 | 114.375 | C2 | N1 | H6 | 109.921 | |
C2 | C4 | H11 | 110.671 | C2 | C4 | H12 | 111.061 | |
C2 | C4 | H13 | 110.697 | C3 | N1 | H6 | 109.921 | |
C3 | C5 | H14 | 110.671 | C3 | C5 | H15 | 111.061 | |
C3 | C5 | H16 | 110.697 | C4 | C2 | H7 | 109.424 | |
C4 | C2 | H8 | 109.448 | C5 | C3 | H8 | 151.584 | |
C5 | C3 | H10 | 109.448 | H7 | C2 | H8 | 106.450 | |
H9 | C3 | H10 | 106.450 | H11 | C4 | H12 | 107.673 | |
H11 | C4 | H13 | 108.591 | H12 | C4 | H13 | 108.037 | |
H14 | C5 | H15 | 107.673 | H14 | C5 | H16 | 108.591 | |
H15 | C5 | H16 | 108.037 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.548 | |||
2 | C | -0.602 | |||
3 | C | -0.602 | |||
4 | C | -1.217 | |||
5 | C | -1.217 | |||
6 | H | 0.266 | |||
7 | H | 0.472 | |||
8 | H | 0.439 | |||
9 | H | 0.472 | |||
10 | H | 0.439 | |||
11 | H | 0.289 | |||
12 | H | 0.426 | |||
13 | H | 0.335 | |||
14 | H | 0.289 | |||
15 | H | 0.426 | |||
16 | H | 0.335 |
x | y | z | Total | |
---|---|---|---|---|
-0.842 | 0.438 | 0.000 | 0.950 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.616 | -0.051 | 0.000 |
y | -0.051 | 8.208 | 0.000 |
z | 0.000 | 0.000 | 10.079 |
<r2> | 186.396 |
---|---|
(<r2>)1/2 | 13.653 |