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 | -53.406134 |
Energy at 298.15K | -53.416575 |
HF Energy | -52.586241 |
Nuclear repulsion energy | 137.222673 |
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 | 3750 | 3560 | 37.07 | |||
2 | A | 3604 | 3422 | 46.32 | |||
3 | A | 3198 | 3036 | 37.80 | |||
4 | A | 3194 | 3033 | 4.26 | |||
5 | A | 3180 | 3019 | 40.82 | |||
6 | A | 3176 | 3016 | 23.53 | |||
7 | A | 3106 | 2949 | 35.36 | |||
8 | A | 3081 | 2925 | 22.66 | |||
9 | A | 3081 | 2925 | 35.10 | |||
10 | A | 1780 | 1690 | 265.72 | |||
11 | A | 1645 | 1562 | 101.16 | |||
12 | A | 1540 | 1462 | 18.90 | |||
13 | A | 1531 | 1453 | 11.55 | |||
14 | A | 1517 | 1440 | 2.90 | |||
15 | A | 1514 | 1437 | 0.90 | |||
16 | A | 1448 | 1375 | 54.33 | |||
17 | A | 1445 | 1372 | 17.55 | |||
18 | A | 1430 | 1358 | 5.57 | |||
19 | A | 1357 | 1289 | 0.56 | |||
20 | A | 1291 | 1225 | 107.43 | |||
21 | A | 1223 | 1161 | 7.97 | |||
22 | A | 1159 | 1100 | 0.66 | |||
23 | A | 1148 | 1090 | 9.31 | |||
24 | A | 1070 | 1016 | 9.04 | |||
25 | A | 1000 | 949 | 0.62 | |||
26 | A | 952 | 904 | 2.33 | |||
27 | A | 950 | 902 | 2.35 | |||
28 | A | 778 | 739 | 3.92 | |||
29 | A | 762 | 723 | 3.06 | |||
30 | A | 615 | 584 | 15.81 | |||
31 | A | 581 | 552 | 31.35 | |||
32 | A | 477 | 453 | 3.13 | |||
33 | A | 328 | 311 | 35.92 | |||
34 | A | 303 | 288 | 195.95 | |||
35 | A | 293 | 278 | 22.95 | |||
36 | A | 251 | 239 | 4.96 | |||
37 | A | 242 | 230 | 5.62 | |||
38 | A | 219 | 208 | 9.36 | |||
39 | A | 29 | 27 | 6.59 |
A | B | C |
---|---|---|
0.16045 | 0.08575 | 0.08304 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.368 | -1.258 | -0.105 |
H2 | -0.853 | -2.162 | -0.479 |
H3 | -1.451 | -1.336 | 0.992 |
H4 | -2.383 | -1.231 | -0.540 |
C5 | -1.331 | 1.286 | 0.037 |
H6 | -0.783 | 2.207 | -0.232 |
H7 | -1.419 | 1.241 | 1.135 |
C8 | -0.595 | 0.027 | -0.478 |
H9 | -0.495 | 0.091 | -1.579 |
N10 | 1.867 | 0.108 | -0.724 |
H11 | 2.796 | -0.061 | -0.339 |
H12 | 1.733 | -0.061 | -1.717 |
C13 | 0.800 | -0.022 | 0.159 |
O14 | 0.973 | -0.117 | 1.388 |
H15 | -2.344 | 1.340 | -0.402 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1052 | 1.1029 | 1.1048 | 2.5485 | 3.5164 | 2.7902 | 1.5456 | 2.1808 | 3.5657 | 4.3384 | 3.6939 | 2.5099 | 3.0018 | 2.7915 | H2 | 1.1052 | 1.7900 | 1.7922 | 3.5188 | 4.3762 | 3.8082 | 2.2041 | 2.5327 | 3.5511 | 4.2122 | 3.5540 | 2.7784 | 3.3167 | 3.8069 | H3 | 1.1029 | 1.7900 | 1.7963 | 2.7930 | 3.8072 | 2.5806 | 2.1799 | 3.0919 | 4.0048 | 4.6292 | 4.3704 | 2.7366 | 2.7421 | 3.1464 | H4 | 1.1048 | 1.7922 | 1.7963 | 2.7882 | 3.8044 | 3.1374 | 2.1870 | 2.5284 | 4.4597 | 5.3128 | 4.4376 | 3.4762 | 4.0275 | 2.5750 | C5 | 2.5485 | 3.5188 | 2.7930 | 2.7882 | 1.1047 | 1.1030 | 1.5463 | 2.1762 | 3.4916 | 4.3570 | 3.7783 | 2.5035 | 3.0169 | 1.1049 | H6 | 3.5164 | 4.3762 | 3.8072 | 3.8044 | 1.1047 | 1.7909 | 2.2015 | 2.5243 | 3.4157 | 4.2379 | 3.6983 | 2.7615 | 3.3325 | 1.7934 | H7 | 2.7902 | 3.8082 | 2.5806 | 3.1374 | 1.1030 | 1.7909 | 2.1805 | 3.0888 | 3.9416 | 4.6508 | 4.4457 | 2.7336 | 2.7621 | 1.7964 | C8 | 1.5456 | 2.2041 | 2.1799 | 2.1870 | 1.5463 | 2.2015 | 2.1805 | 1.1069 | 2.4756 | 3.3947 | 2.6384 | 1.5350 | 2.4418 | 2.1879 | H9 | 2.1808 | 2.5327 | 3.0919 | 2.5284 | 2.1762 | 2.5243 | 3.0888 | 1.1069 | 2.5116 | 3.5195 | 2.2368 | 2.1702 | 3.3162 | 2.5225 | N10 | 3.5657 | 3.5511 | 4.0048 | 4.4597 | 3.4916 | 3.4157 | 3.9416 | 2.4756 | 2.5116 | 1.0195 | 1.0167 | 1.3907 | 2.3039 | 4.3989 | H11 | 4.3384 | 4.2122 | 4.6292 | 5.3128 | 4.3570 | 4.2379 | 4.6508 | 3.3947 | 3.5195 | 1.0195 | 1.7408 | 2.0567 | 2.5109 | 5.3272 | H12 | 3.6939 | 3.5540 | 4.3704 | 4.4376 | 3.7783 | 3.6983 | 4.4457 | 2.6384 | 2.2368 | 1.0167 | 1.7408 | 2.0956 | 3.1970 | 4.5067 | C13 | 2.5099 | 2.7784 | 2.7366 | 3.4762 | 2.5035 | 2.7615 | 2.7336 | 1.5350 | 2.1702 | 1.3907 | 2.0567 | 2.0956 | 1.2444 | 3.4719 | O14 | 3.0018 | 3.3167 | 2.7421 | 4.0275 | 3.0169 | 3.3325 | 2.7621 | 2.4418 | 3.3162 | 2.3039 | 2.5109 | 3.1970 | 1.2444 | 4.0406 | H15 | 2.7915 | 3.8069 | 3.1464 | 2.5750 | 1.1049 | 1.7934 | 1.7964 | 2.1879 | 2.5225 | 4.3989 | 5.3272 | 4.5067 | 3.4719 | 4.0406 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.027 | C1 | C8 | H9 | 109.495 | |
C1 | C8 | C13 | 109.126 | H2 | C1 | H3 | 108.320 | |
H2 | C1 | H4 | 108.375 | H2 | C1 | C8 | 111.424 | |
H3 | C1 | H4 | 108.910 | H3 | C1 | C8 | 109.658 | |
H4 | C1 | C8 | 110.095 | C5 | C8 | H9 | 109.089 | |
C5 | C8 | C13 | 108.682 | H6 | C5 | H7 | 108.425 | |
H6 | C5 | C8 | 111.196 | H6 | C5 | H15 | 108.511 | |
H7 | C5 | C8 | 109.645 | H7 | C5 | H15 | 108.897 | |
C8 | C5 | H15 | 110.114 | C8 | C13 | N10 | 115.510 | |
C8 | C13 | O14 | 122.592 | H9 | C8 | C13 | 109.399 | |
N10 | C13 | O14 | 121.837 | H11 | N10 | H12 | 117.500 | |
H11 | N10 | C13 | 116.309 | H12 | N10 | C13 | 120.227 |