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 | -250.368427 |
Energy at 298.15K | -250.377705 |
Nuclear repulsion energy | 218.879294 |
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 | 3081 | 3050 | 12.63 | |||
2 | A | 3074 | 3043 | 13.83 | |||
3 | A | 3064 | 3033 | 23.37 | |||
4 | A | 3056 | 3025 | 28.50 | |||
5 | A | 3023 | 2992 | 4.74 | |||
6 | A | 2991 | 2961 | 12.52 | |||
7 | A | 2983 | 2952 | 26.03 | |||
8 | A | 2978 | 2947 | 8.57 | |||
9 | A | 2952 | 2922 | 3.95 | |||
10 | A | 2269 | 2245 | 9.34 | |||
11 | A | 1460 | 1445 | 2.84 | |||
12 | A | 1454 | 1439 | 7.15 | |||
13 | A | 1449 | 1434 | 5.43 | |||
14 | A | 1442 | 1427 | 8.34 | |||
15 | A | 1432 | 1417 | 0.23 | |||
16 | A | 1361 | 1347 | 1.75 | |||
17 | A | 1354 | 1340 | 4.76 | |||
18 | A | 1324 | 1311 | 0.38 | |||
19 | A | 1295 | 1281 | 1.29 | |||
20 | A | 1266 | 1253 | 3.22 | |||
21 | A | 1236 | 1223 | 1.68 | |||
22 | A | 1146 | 1134 | 2.21 | |||
23 | A | 1104 | 1093 | 0.20 | |||
24 | A | 1078 | 1067 | 4.05 | |||
25 | A | 1027 | 1016 | 1.23 | |||
26 | A | 967 | 958 | 2.49 | |||
27 | A | 942 | 932 | 4.61 | |||
28 | A | 879 | 870 | 0.88 | |||
29 | A | 789 | 781 | 0.41 | |||
30 | A | 745 | 737 | 3.61 | |||
31 | A | 554 | 548 | 0.08 | |||
32 | A | 527 | 521 | 0.99 | |||
33 | A | 383 | 379 | 0.21 | |||
34 | A | 319 | 316 | 0.60 | |||
35 | A | 270 | 267 | 0.10 | |||
36 | A | 217 | 215 | 0.21 | |||
37 | A | 201 | 199 | 2.01 | |||
38 | A | 159 | 158 | 4.97 | |||
39 | A | 81 | 80 | 1.45 |
A | B | C |
---|---|---|
0.21356 | 0.07303 | 0.05832 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.523 | -0.298 | 0.117 |
N2 | -2.602 | -0.701 | -0.084 |
C3 | -0.040 | 1.656 | -0.149 |
H4 | -0.165 | 1.700 | -1.243 |
H5 | -0.807 | 2.299 | 0.309 |
H6 | 0.949 | 2.065 | 0.107 |
C7 | 2.320 | -0.426 | 0.083 |
H8 | 2.467 | -0.413 | 1.177 |
H9 | 3.005 | -1.179 | -0.335 |
H10 | 2.630 | 0.555 | -0.310 |
C11 | 0.870 | -0.764 | -0.279 |
H12 | 0.736 | -0.753 | -1.375 |
H13 | 0.634 | -1.789 | 0.052 |
C14 | -0.164 | 0.203 | 0.354 |
H15 | -0.011 | 0.197 | 1.451 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1694 | 2.4678 | 2.7727 | 2.7005 | 3.4196 | 3.8447 | 4.1292 | 4.6351 | 4.2606 | 2.4700 | 2.7450 | 2.6222 | 1.4672 | 2.0763 | N2 | 1.1694 | 3.4820 | 3.6122 | 3.5175 | 4.5049 | 4.9321 | 5.2310 | 5.6333 | 5.3850 | 3.4784 | 3.5792 | 3.4163 | 2.6365 | 3.1431 | C3 | 2.4678 | 3.4820 | 1.1015 | 1.1000 | 1.1001 | 3.1562 | 3.5110 | 4.1656 | 2.8928 | 2.5891 | 2.8125 | 3.5164 | 1.5432 | 2.1660 | H4 | 2.7727 | 3.6122 | 1.1015 | 1.7828 | 1.7870 | 3.5287 | 4.1526 | 4.3774 | 3.1607 | 2.8407 | 2.6162 | 3.8060 | 2.1890 | 3.0886 | H5 | 2.7005 | 3.5175 | 1.1000 | 1.7828 | 1.7825 | 4.1536 | 4.3389 | 5.2005 | 3.9032 | 3.5408 | 3.8115 | 4.3416 | 2.1924 | 2.5209 | H6 | 3.4196 | 4.5049 | 1.1001 | 1.7870 | 1.7825 | 2.8440 | 3.0973 | 3.8669 | 2.2981 | 2.8561 | 3.1909 | 3.8673 | 2.1835 | 2.4933 | C7 | 3.8447 | 4.9321 | 3.1562 | 3.5287 | 4.1536 | 2.8440 | 1.1033 | 1.1011 | 1.1016 | 1.5315 | 2.1776 | 2.1680 | 2.5768 | 2.7731 | H8 | 4.1292 | 5.2310 | 3.5110 | 4.1526 | 4.3389 | 3.0973 | 1.1033 | 1.7787 | 1.7817 | 2.1886 | 3.1020 | 2.5529 | 2.8246 | 2.5661 | H9 | 4.6351 | 5.6333 | 4.1656 | 4.3774 | 5.2005 | 3.8669 | 1.1011 | 1.7787 | 1.7745 | 2.1757 | 2.5323 | 2.4792 | 3.5261 | 3.7660 | H10 | 4.2606 | 5.3850 | 2.8928 | 3.1607 | 3.9032 | 2.2981 | 1.1016 | 1.7817 | 1.7745 | 2.1988 | 2.5359 | 3.0997 | 2.8934 | 3.1938 | C11 | 2.4700 | 3.4784 | 2.5891 | 2.8407 | 3.5408 | 2.8561 | 1.5315 | 2.1886 | 2.1757 | 2.1988 | 1.1043 | 1.1030 | 1.5513 | 2.1664 | H12 | 2.7450 | 3.5792 | 2.8125 | 2.6162 | 3.8115 | 3.1909 | 2.1776 | 3.1020 | 2.5323 | 2.5359 | 1.1043 | 1.7663 | 2.1714 | 3.0737 | H13 | 2.6222 | 3.4163 | 3.5164 | 3.8060 | 4.3416 | 3.8673 | 2.1680 | 2.5529 | 2.4792 | 3.0997 | 1.1030 | 1.7663 | 2.1670 | 2.5136 | C14 | 1.4672 | 2.6365 | 1.5432 | 2.1890 | 2.1924 | 2.1835 | 2.5768 | 2.8246 | 3.5261 | 2.8934 | 1.5513 | 2.1714 | 2.1670 | 1.1076 | H15 | 2.0763 | 3.1431 | 2.1660 | 3.0886 | 2.5209 | 2.4933 | 2.7731 | 2.5661 | 3.7660 | 3.1938 | 2.1664 | 3.0737 | 2.5136 | 1.1076 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 110.096 | C1 | C14 | C11 | 109.795 | |
C1 | C14 | H15 | 106.662 | N2 | C1 | C14 | 179.350 | |
C3 | C14 | C11 | 113.582 | C3 | C14 | H15 | 108.471 | |
H4 | C3 | H5 | 108.156 | H4 | C3 | H6 | 108.524 | |
H4 | C3 | C14 | 110.611 | H5 | C3 | H6 | 108.235 | |
H5 | C3 | C14 | 110.969 | H6 | C3 | C14 | 110.261 | |
C7 | C11 | H12 | 110.364 | C7 | C11 | H13 | 109.689 | |
C7 | C11 | C14 | 113.410 | H8 | C7 | H9 | 107.579 | |
H8 | C7 | H10 | 107.814 | H8 | C7 | C11 | 111.296 | |
H9 | C7 | H10 | 107.336 | H9 | C7 | C11 | 110.399 | |
H10 | C7 | C11 | 112.211 | C11 | C14 | H15 | 107.970 | |
H12 | C11 | H13 | 106.301 | H12 | C11 | C14 | 108.535 | |
H13 | C11 | C14 | 108.273 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.314 | |||
2 | N | -0.362 | |||
3 | C | -0.421 | |||
4 | H | 0.147 | |||
5 | H | 0.150 | |||
6 | H | 0.139 | |||
7 | C | -0.430 | |||
8 | H | 0.132 | |||
9 | H | 0.138 | |||
10 | H | 0.136 | |||
11 | C | -0.193 | |||
12 | H | 0.129 | |||
13 | H | 0.133 | |||
14 | C | -0.149 | |||
15 | H | 0.137 |
x | y | z | Total | |
---|---|---|---|---|
3.779 | 1.271 | 0.467 | 4.014 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.861 | 0.462 | 0.229 |
y | 0.462 | 8.276 | 0.104 |
z | 0.229 | 0.104 | 7.148 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |