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 | -291.182489 |
Energy at 298.15K | -291.198870 |
HF Energy | -291.182489 |
Nuclear repulsion energy | 330.270474 |
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 | 3564 | 3431 | 1.30 | |||
2 | A | 3484 | 3354 | 4.34 | |||
3 | A | 3086 | 2970 | 48.98 | |||
4 | A | 3073 | 2958 | 88.18 | |||
5 | A | 3067 | 2953 | 51.03 | |||
6 | A | 3066 | 2951 | 58.90 | |||
7 | A | 3052 | 2939 | 71.71 | |||
8 | A | 3022 | 2909 | 73.17 | |||
9 | A | 3018 | 2905 | 11.98 | |||
10 | A | 3015 | 2902 | 32.90 | |||
11 | A | 3013 | 2900 | 20.40 | |||
12 | A | 2999 | 2887 | 18.47 | |||
13 | A | 2997 | 2885 | 9.07 | |||
14 | A | 1709 | 1645 | 36.72 | |||
15 | A | 1514 | 1457 | 2.78 | |||
16 | A | 1500 | 1444 | 16.66 | |||
17 | A | 1494 | 1439 | 6.53 | |||
18 | A | 1492 | 1437 | 1.58 | |||
19 | A | 1485 | 1430 | 0.84 | |||
20 | A | 1433 | 1379 | 4.57 | |||
21 | A | 1389 | 1337 | 2.03 | |||
22 | A | 1385 | 1333 | 0.96 | |||
23 | A | 1381 | 1330 | 4.08 | |||
24 | A | 1374 | 1323 | 0.64 | |||
25 | A | 1368 | 1317 | 0.67 | |||
26 | A | 1336 | 1286 | 0.64 | |||
27 | A | 1310 | 1261 | 1.10 | |||
28 | A | 1294 | 1246 | 2.55 | |||
29 | A | 1291 | 1242 | 1.96 | |||
30 | A | 1232 | 1186 | 4.08 | |||
31 | A | 1205 | 1160 | 1.49 | |||
32 | A | 1139 | 1097 | 7.57 | |||
33 | A | 1126 | 1084 | 7.19 | |||
34 | A | 1099 | 1058 | 0.69 | |||
35 | A | 1081 | 1040 | 0.48 | |||
36 | A | 1056 | 1016 | 7.39 | |||
37 | A | 1044 | 1005 | 0.97 | |||
38 | A | 990 | 953 | 2.11 | |||
39 | A | 941 | 906 | 36.65 | |||
40 | A | 912 | 878 | 65.65 | |||
41 | A | 892 | 858 | 22.50 | |||
42 | A | 872 | 840 | 77.01 | |||
43 | A | 858 | 826 | 3.03 | |||
44 | A | 791 | 761 | 0.32 | |||
45 | A | 789 | 759 | 2.71 | |||
46 | A | 550 | 530 | 1.56 | |||
47 | A | 457 | 440 | 1.09 | |||
48 | A | 449 | 432 | 2.20 | |||
49 | A | 404 | 389 | 0.13 | |||
50 | A | 341 | 329 | 14.59 | |||
51 | A | 330 | 318 | 1.42 | |||
52 | A | 257 | 248 | 33.44 | |||
53 | A | 226 | 218 | 9.57 | |||
54 | A | 159 | 153 | 0.30 |
A | B | C |
---|---|---|
0.14241 | 0.07356 | 0.05342 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.879 | 0.011 | 0.285 |
C2 | 1.178 | -1.252 | -0.215 |
C3 | -0.305 | -1.263 | 0.160 |
C4 | -1.032 | -0.011 | -0.326 |
C5 | -0.318 | 1.251 | 0.178 |
C6 | 1.164 | 1.271 | -0.202 |
N7 | -2.447 | -0.101 | 0.032 |
H8 | 2.926 | 0.019 | -0.039 |
H9 | 1.896 | 0.006 | 1.384 |
H10 | 1.274 | -1.310 | -1.308 |
H11 | 1.673 | -2.145 | 0.182 |
H12 | -0.809 | -2.147 | -0.244 |
H13 | -0.402 | -1.323 | 1.255 |
H14 | -0.991 | -0.008 | -1.426 |
H15 | -0.418 | 1.292 | 1.273 |
H16 | -0.827 | 2.143 | -0.212 |
H17 | 1.648 | 2.167 | 0.202 |
H18 | 1.256 | 1.340 | -1.295 |
H19 | -2.944 | 0.712 | -0.318 |
H20 | -2.540 | -0.076 | 1.044 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5288 | 2.5313 | 2.9748 | 2.5252 | 1.5285 | 4.3348 | 1.0959 | 1.0988 | 2.1560 | 2.1690 | 3.4870 | 2.8152 | 3.3406 | 2.8089 | 3.4797 | 2.1702 | 2.1562 | 4.9104 | 4.4849 | C2 | 1.5288 | 1.5291 | 2.5370 | 2.9424 | 2.5233 | 3.8112 | 2.1685 | 2.1575 | 1.0987 | 1.0957 | 2.1788 | 2.1592 | 2.7774 | 3.3510 | 3.9422 | 3.4767 | 2.8091 | 4.5668 | 4.0981 | C3 | 2.5313 | 1.5291 | 1.5277 | 2.5145 | 2.9514 | 2.4408 | 3.4813 | 2.8198 | 2.1561 | 2.1652 | 1.0944 | 1.1008 | 2.1356 | 2.7889 | 3.4657 | 3.9476 | 3.3660 | 3.3313 | 2.6817 | C4 | 2.9748 | 2.5370 | 1.5277 | 1.5354 | 2.5461 | 1.4623 | 3.9689 | 3.3912 | 2.8227 | 3.4828 | 2.1487 | 2.1492 | 1.1000 | 2.1524 | 2.1669 | 3.4942 | 2.8286 | 2.0438 | 2.0390 | C5 | 2.5252 | 2.9424 | 2.5145 | 1.5354 | 1.5301 | 2.5260 | 3.4772 | 2.8121 | 3.3615 | 3.9371 | 3.4587 | 2.7919 | 2.1466 | 1.1004 | 1.0975 | 2.1693 | 2.1577 | 2.7254 | 2.7292 | C6 | 1.5285 | 2.5233 | 2.9514 | 2.5461 | 1.5301 | 3.8698 | 2.1682 | 2.1566 | 2.8100 | 3.4756 | 3.9464 | 3.3625 | 2.7882 | 2.1627 | 2.1726 | 1.0959 | 1.0988 | 4.1467 | 4.1337 | N7 | 4.3348 | 3.8112 | 2.4408 | 1.4623 | 2.5260 | 3.8698 | 5.3748 | 4.5498 | 4.1355 | 4.6016 | 2.6354 | 2.6776 | 2.0630 | 2.7560 | 2.7786 | 4.6843 | 4.1895 | 1.0156 | 1.0166 | H8 | 1.0959 | 2.1685 | 3.4813 | 3.9689 | 3.4772 | 2.1682 | 5.3748 | 1.7559 | 2.4711 | 2.5106 | 4.3219 | 3.8146 | 4.1549 | 3.8106 | 4.3152 | 2.5117 | 2.4722 | 5.9171 | 5.5734 | H9 | 1.0988 | 2.1575 | 2.8198 | 3.3912 | 2.8121 | 2.1566 | 4.5498 | 1.7559 | 3.0599 | 2.4746 | 3.8209 | 2.6583 | 4.0280 | 2.6493 | 3.8107 | 2.4757 | 3.0598 | 5.1786 | 4.4503 | H10 | 2.1560 | 1.0987 | 2.1561 | 2.8227 | 3.3615 | 2.8100 | 4.1355 | 2.4711 | 3.0599 | 1.7540 | 2.4838 | 3.0623 | 2.6144 | 4.0359 | 4.1872 | 3.8093 | 2.6499 | 4.7808 | 4.6481 | H11 | 2.1690 | 1.0957 | 2.1652 | 3.4828 | 3.9371 | 3.4756 | 4.6016 | 2.5106 | 2.4746 | 1.7540 | 2.5176 | 2.4766 | 3.7742 | 4.1681 | 4.9788 | 4.3131 | 3.8082 | 5.4524 | 4.7727 | H12 | 3.4870 | 2.1788 | 1.0944 | 2.1487 | 3.4587 | 3.9464 | 2.6354 | 4.3219 | 3.8209 | 2.4838 | 2.5176 | 1.7577 | 2.4502 | 3.7781 | 4.2896 | 4.9844 | 4.1863 | 3.5692 | 2.9913 | H13 | 2.8152 | 2.1592 | 1.1008 | 2.1492 | 2.7919 | 3.3625 | 2.6776 | 3.8146 | 2.6583 | 3.0623 | 2.4766 | 1.7577 | 3.0432 | 2.6148 | 3.7872 | 4.1828 | 4.0428 | 3.6163 | 2.4845 | H14 | 3.3406 | 2.7774 | 2.1356 | 1.1000 | 2.1466 | 2.7882 | 2.0630 | 4.1549 | 4.0280 | 2.6144 | 3.7742 | 2.4502 | 3.0432 | 3.0494 | 2.4753 | 3.7872 | 2.6234 | 2.3581 | 2.9168 | H15 | 2.8089 | 3.3510 | 2.7889 | 2.1524 | 1.1004 | 2.1627 | 2.7560 | 3.8106 | 2.6493 | 4.0359 | 4.1681 | 3.7781 | 2.6148 | 3.0494 | 1.7592 | 2.4861 | 3.0655 | 3.0407 | 2.5350 | H16 | 3.4797 | 3.9422 | 3.4657 | 2.1669 | 1.0975 | 2.1726 | 2.7786 | 4.3152 | 3.8107 | 4.1872 | 4.9788 | 4.2896 | 3.7872 | 2.4753 | 1.7592 | 2.5086 | 2.4809 | 2.5572 | 3.0717 | H17 | 2.1702 | 3.4767 | 3.9476 | 3.4942 | 2.1693 | 1.0959 | 4.6843 | 2.5117 | 2.4757 | 3.8093 | 4.3131 | 4.9844 | 4.1828 | 3.7872 | 2.4861 | 2.5086 | 1.7546 | 4.8444 | 4.8251 | H18 | 2.1562 | 2.8091 | 3.3660 | 2.8286 | 2.1577 | 1.0988 | 4.1895 | 2.4722 | 3.0598 | 2.6499 | 3.8082 | 4.1863 | 4.0428 | 2.6234 | 3.0655 | 2.4809 | 1.7546 | 4.3573 | 4.6786 | H19 | 4.9104 | 4.5668 | 3.3313 | 2.0438 | 2.7254 | 4.1467 | 1.0156 | 5.9171 | 5.1786 | 4.7808 | 5.4524 | 3.5692 | 3.6163 | 2.3581 | 3.0407 | 2.5572 | 4.8444 | 4.3573 | 1.6248 | H20 | 4.4849 | 4.0981 | 2.6817 | 2.0390 | 2.7292 | 4.1337 | 1.0166 | 5.5734 | 4.4503 | 4.6481 | 4.7727 | 2.9913 | 2.4845 | 2.9168 | 2.5350 | 3.0717 | 4.8251 | 4.6786 | 1.6248 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.744 | C1 | C2 | H10 | 109.185 | |
C1 | C2 | H11 | 110.375 | C1 | C6 | C5 | 111.303 | |
C1 | C6 | H17 | 110.487 | C1 | C6 | H18 | 109.214 | |
C2 | C1 | C6 | 111.244 | C2 | C1 | H8 | 110.328 | |
C2 | C1 | H9 | 109.291 | C2 | C3 | C4 | 112.186 | |
C2 | C3 | H12 | 111.219 | C2 | C3 | H13 | 109.297 | |
C3 | C2 | H10 | 109.174 | C3 | C2 | H11 | 110.063 | |
C3 | C4 | C5 | 110.344 | C3 | C4 | N7 | 109.417 | |
C3 | C4 | H14 | 107.613 | C4 | C3 | H12 | 108.936 | |
C4 | C3 | H13 | 108.611 | C4 | C5 | C6 | 112.315 | |
C4 | C5 | H15 | 108.359 | C4 | C5 | H16 | 109.649 | |
C4 | N7 | H19 | 109.826 | C4 | N7 | H20 | 109.365 | |
C5 | C4 | N7 | 114.818 | C5 | C4 | H14 | 107.940 | |
C5 | C6 | H17 | 110.308 | C5 | C6 | H18 | 109.223 | |
C6 | C1 | H8 | 110.324 | C6 | C1 | H9 | 109.250 | |
C6 | C5 | H15 | 109.519 | C6 | C5 | H16 | 110.464 | |
N7 | C4 | H14 | 106.392 | H8 | C1 | H9 | 106.269 | |
H10 | C2 | H11 | 106.131 | H12 | C3 | H13 | 106.394 | |
H15 | C5 | H16 | 106.336 | H17 | C6 | H18 | 106.160 | |
H19 | N7 | H20 | 106.172 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.427 | |||
2 | C | -0.434 | |||
3 | C | -0.413 | |||
4 | C | -0.100 | |||
5 | C | -0.420 | |||
6 | C | -0.432 | |||
7 | N | -0.743 | |||
8 | H | 0.220 | |||
9 | H | 0.211 | |||
10 | H | 0.212 | |||
11 | H | 0.221 | |||
12 | H | 0.234 | |||
13 | H | 0.197 | |||
14 | H | 0.210 | |||
15 | H | 0.196 | |||
16 | H | 0.208 | |||
17 | H | 0.220 | |||
18 | H | 0.212 | |||
19 | H | 0.316 | |||
20 | H | 0.310 |
x | y | z | Total | |
---|---|---|---|---|
0.505 | 1.141 | 0.470 | 1.333 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.812 | -0.161 | -0.114 |
y | -0.161 | 10.867 | -0.088 |
z | -0.114 | -0.088 | 9.784 |
<r2> | 232.582 |
---|---|
(<r2>)1/2 | 15.251 |