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 | -250.650273 |
Energy at 298.15K | -250.659737 |
Nuclear repulsion energy | 220.467613 |
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 | 3170 | 3026 | 13.45 | |||
2 | A | 3162 | 3019 | 13.79 | |||
3 | A | 3153 | 3010 | 26.32 | |||
4 | A | 3144 | 3002 | 27.63 | |||
5 | A | 3114 | 2973 | 4.16 | |||
6 | A | 3077 | 2937 | 11.12 | |||
7 | A | 3072 | 2933 | 22.06 | |||
8 | A | 3064 | 2925 | 14.40 | |||
9 | A | 3054 | 2916 | 2.34 | |||
10 | A | 2384 | 2276 | 11.94 | |||
11 | A | 1512 | 1443 | 2.98 | |||
12 | A | 1505 | 1437 | 8.34 | |||
13 | A | 1501 | 1433 | 6.02 | |||
14 | A | 1494 | 1427 | 9.09 | |||
15 | A | 1485 | 1418 | 0.25 | |||
16 | A | 1415 | 1351 | 2.44 | |||
17 | A | 1411 | 1347 | 5.14 | |||
18 | A | 1382 | 1319 | 0.26 | |||
19 | A | 1348 | 1287 | 1.40 | |||
20 | A | 1318 | 1258 | 2.94 | |||
21 | A | 1284 | 1226 | 1.36 | |||
22 | A | 1190 | 1136 | 2.31 | |||
23 | A | 1150 | 1098 | 0.18 | |||
24 | A | 1119 | 1068 | 4.99 | |||
25 | A | 1063 | 1015 | 1.39 | |||
26 | A | 1003 | 958 | 1.72 | |||
27 | A | 975 | 930 | 4.71 | |||
28 | A | 910 | 869 | 0.39 | |||
29 | A | 816 | 779 | 0.39 | |||
30 | A | 770 | 735 | 3.67 | |||
31 | A | 577 | 551 | 0.17 | |||
32 | A | 547 | 522 | 1.26 | |||
33 | A | 396 | 378 | 0.26 | |||
34 | A | 329 | 314 | 0.89 | |||
35 | A | 279 | 266 | 0.12 | |||
36 | A | 220 | 210 | 0.16 | |||
37 | A | 208 | 198 | 2.43 | |||
38 | A | 165 | 158 | 5.76 | |||
39 | A | 84 | 81 | 1.57 |
A | B | C |
---|---|---|
0.21674 | 0.07403 | 0.05912 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.516 | -0.298 | 0.114 |
N2 | -2.582 | -0.694 | -0.086 |
C3 | -0.041 | 1.645 | -0.148 |
H4 | -0.155 | 1.686 | -1.234 |
H5 | -0.808 | 2.279 | 0.299 |
H6 | 0.936 | 2.055 | 0.113 |
C7 | 2.306 | -0.421 | 0.080 |
H8 | 2.455 | -0.393 | 1.163 |
H9 | 2.984 | -1.174 | -0.328 |
H10 | 2.612 | 0.547 | -0.325 |
C11 | 0.864 | -0.761 | -0.272 |
H12 | 0.728 | -0.759 | -1.359 |
H13 | 0.634 | -1.776 | 0.065 |
C14 | -0.162 | 0.201 | 0.354 |
H15 | -0.017 | 0.196 | 1.442 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1541 | 2.4538 | 2.7580 | 2.6793 | 3.3988 | 3.8243 | 4.1082 | 4.6060 | 4.2369 | 2.4553 | 2.7238 | 2.6095 | 1.4630 | 2.0629 | N2 | 1.1541 | 3.4541 | 3.5874 | 3.4836 | 4.4690 | 4.8980 | 5.1975 | 5.5915 | 5.3453 | 3.4511 | 3.5465 | 3.3960 | 2.6170 | 3.1153 | C3 | 2.4538 | 3.4541 | 1.0926 | 1.0912 | 1.0910 | 3.1341 | 3.4785 | 4.1379 | 2.8763 | 2.5729 | 2.7986 | 3.4928 | 1.5330 | 2.1511 | H4 | 2.7580 | 3.5874 | 1.0926 | 1.7684 | 1.7725 | 3.4956 | 4.1088 | 4.3418 | 3.1275 | 2.8194 | 2.6021 | 3.7804 | 2.1739 | 3.0658 | H5 | 2.6793 | 3.4836 | 1.0912 | 1.7684 | 1.7674 | 4.1267 | 4.3049 | 5.1662 | 3.8838 | 3.5159 | 3.7861 | 4.3100 | 2.1762 | 2.5040 | H6 | 3.3988 | 4.4690 | 1.0910 | 1.7725 | 1.7674 | 2.8300 | 3.0672 | 3.8492 | 2.2974 | 2.8435 | 3.1828 | 3.8435 | 2.1683 | 2.4759 | C7 | 3.8243 | 4.8980 | 3.1341 | 3.4956 | 4.1267 | 2.8300 | 1.0943 | 1.0923 | 1.0925 | 1.5230 | 2.1621 | 2.1523 | 2.5602 | 2.7626 | H8 | 4.1082 | 5.1975 | 3.4785 | 4.1088 | 4.3049 | 3.0672 | 1.0943 | 1.7643 | 1.7678 | 2.1742 | 3.0786 | 2.5363 | 2.8030 | 2.5561 | H9 | 4.6060 | 5.5915 | 4.1379 | 4.3418 | 5.1662 | 3.8492 | 1.0923 | 1.7643 | 1.7601 | 2.1607 | 2.5151 | 2.4576 | 3.5008 | 3.7437 | H10 | 4.2369 | 5.3453 | 2.8763 | 3.1275 | 3.8838 | 2.2974 | 1.0925 | 1.7678 | 1.7601 | 2.1839 | 2.5148 | 3.0757 | 2.8773 | 3.1871 | C11 | 2.4553 | 3.4511 | 2.5729 | 2.8194 | 3.5159 | 2.8435 | 1.5230 | 2.1742 | 2.1607 | 2.1839 | 1.0950 | 1.0939 | 1.5401 | 2.1521 | H12 | 2.7238 | 3.5465 | 2.7986 | 2.6021 | 3.7861 | 3.1828 | 2.1621 | 3.0786 | 2.5151 | 2.5148 | 1.0950 | 1.7520 | 2.1564 | 3.0517 | H13 | 2.6095 | 3.3960 | 3.4928 | 3.7804 | 4.3100 | 3.8435 | 2.1523 | 2.5363 | 2.4576 | 3.0757 | 1.0939 | 1.7520 | 2.1513 | 2.4922 | C14 | 1.4630 | 2.6170 | 1.5330 | 2.1739 | 2.1762 | 2.1683 | 2.5602 | 2.8030 | 3.5008 | 2.8773 | 1.5401 | 2.1564 | 2.1513 | 1.0974 | H15 | 2.0629 | 3.1153 | 2.1511 | 3.0658 | 2.5040 | 2.4759 | 2.7626 | 2.5561 | 3.7437 | 3.1871 | 2.1521 | 3.0517 | 2.4922 | 1.0974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 109.951 | C1 | C14 | C11 | 109.663 | |
C1 | C14 | H15 | 106.476 | N2 | C1 | C14 | 179.431 | |
C3 | C14 | C11 | 113.695 | C3 | C14 | H15 | 108.592 | |
H4 | C3 | H5 | 108.149 | H4 | C3 | H6 | 108.528 | |
H4 | C3 | C14 | 110.665 | H5 | C3 | H6 | 108.173 | |
H5 | C3 | C14 | 110.930 | H6 | C3 | C14 | 110.309 | |
C7 | C11 | H12 | 110.279 | C7 | C11 | H13 | 109.581 | |
C7 | C11 | C14 | 113.399 | H8 | C7 | H9 | 107.592 | |
H8 | C7 | H10 | 107.885 | H8 | C7 | C11 | 111.291 | |
H9 | C7 | H10 | 107.347 | H9 | C7 | C11 | 110.337 | |
H10 | C7 | C11 | 112.188 | C11 | C14 | H15 | 108.191 | |
H12 | C11 | H13 | 106.341 | H12 | C11 | C14 | 108.653 | |
H13 | C11 | C14 | 108.327 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.298 | |||
2 | N | -0.348 | |||
3 | C | -0.459 | |||
4 | H | 0.163 | |||
5 | H | 0.168 | |||
6 | H | 0.155 | |||
7 | C | -0.469 | |||
8 | H | 0.147 | |||
9 | H | 0.155 | |||
10 | H | 0.151 | |||
11 | C | -0.235 | |||
12 | H | 0.148 | |||
13 | H | 0.153 | |||
14 | C | -0.190 | |||
15 | H | 0.161 |
x | y | z | Total | |
---|---|---|---|---|
3.859 | 1.304 | 0.491 | 4.103 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.355 | 0.444 | 0.224 |
y | 0.444 | 7.985 | 0.097 |
z | 0.224 | 0.097 | 6.960 |
<r2> | 197.727 |
---|---|
(<r2>)1/2 | 14.062 |