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 | -210.878335 |
Energy at 298.15K | -210.885642 |
HF Energy | -210.019405 |
Nuclear repulsion energy | 153.959713 |
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' | 3168 | 3001 | 20.15 | |||
2 | A' | 3104 | 2941 | 18.14 | |||
3 | A' | 3096 | 2933 | 0.57 | |||
4 | A' | 3082 | 2920 | 15.52 | |||
5 | A' | 2357 | 2233 | 2.64 | |||
6 | A' | 1540 | 1459 | 5.01 | |||
7 | A' | 1525 | 1445 | 1.00 | |||
8 | A' | 1505 | 1426 | 2.51 | |||
9 | A' | 1448 | 1372 | 1.70 | |||
10 | A' | 1419 | 1345 | 1.85 | |||
11 | A' | 1326 | 1257 | 2.54 | |||
12 | A' | 1137 | 1077 | 2.26 | |||
13 | A' | 1078 | 1021 | 0.05 | |||
14 | A' | 971 | 920 | 2.11 | |||
15 | A' | 894 | 847 | 1.69 | |||
16 | A' | 533 | 505 | 0.81 | |||
17 | A' | 349 | 331 | 0.18 | |||
18 | A' | 166 | 158 | 6.49 | |||
19 | A" | 3165 | 2999 | 36.96 | |||
20 | A" | 3149 | 2984 | 0.06 | |||
21 | A" | 3133 | 2968 | 0.04 | |||
22 | A" | 1532 | 1451 | 6.71 | |||
23 | A" | 1350 | 1279 | 0.02 | |||
24 | A" | 1283 | 1215 | 0.01 | |||
25 | A" | 1149 | 1089 | 0.12 | |||
26 | A" | 886 | 839 | 0.11 | |||
27 | A" | 752 | 713 | 3.24 | |||
28 | A" | 391 | 371 | 1.02 | |||
29 | A" | 249 | 235 | 0.01 | |||
30 | A" | 101 | 95 | 4.23 |
A | B | C |
---|---|---|
0.79491 | 0.07531 | 0.07153 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.613 | 0.350 | 0.000 |
C2 | -1.461 | 0.485 | 0.000 |
C3 | 0.000 | 0.636 | 0.000 |
C4 | 0.723 | -0.720 | 0.000 |
C5 | 2.241 | -0.540 | 0.000 |
H6 | 0.285 | 1.221 | 0.880 |
H7 | 0.285 | 1.221 | -0.880 |
H8 | 0.409 | -1.291 | 0.878 |
H9 | 0.409 | -1.291 | -0.878 |
H10 | 2.748 | -1.507 | 0.000 |
H11 | 2.571 | 0.013 | 0.884 |
H12 | 2.571 | 0.013 | -0.884 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1595 | 2.6285 | 3.5027 | 4.9344 | 3.1510 | 3.1510 | 3.5488 | 3.5488 | 5.6730 | 5.2699 | 5.2699 | C2 | 1.1595 | 1.4690 | 2.4941 | 3.8411 | 2.0890 | 2.0890 | 2.7245 | 2.7245 | 4.6564 | 4.1554 | 4.1554 | C3 | 2.6285 | 1.4690 | 1.5366 | 2.5306 | 1.0938 | 1.0938 | 2.1572 | 2.1572 | 3.4847 | 2.7898 | 2.7898 | C4 | 3.5027 | 2.4941 | 1.5366 | 1.5287 | 2.1749 | 2.1749 | 1.0935 | 1.0935 | 2.1727 | 2.1763 | 2.1763 | C5 | 4.9344 | 3.8411 | 2.5306 | 1.5287 | 2.7745 | 2.7745 | 2.1660 | 2.1660 | 1.0920 | 1.0936 | 1.0936 | H6 | 3.1510 | 2.0890 | 1.0938 | 2.1749 | 2.7745 | 1.7596 | 2.5149 | 3.0683 | 3.7787 | 2.5861 | 3.1303 | H7 | 3.1510 | 2.0890 | 1.0938 | 2.1749 | 2.7745 | 1.7596 | 3.0683 | 2.5149 | 3.7787 | 3.1303 | 2.5861 | H8 | 3.5488 | 2.7245 | 2.1572 | 1.0935 | 2.1660 | 2.5149 | 3.0683 | 1.7557 | 2.5075 | 2.5254 | 3.0792 | H9 | 3.5488 | 2.7245 | 2.1572 | 1.0935 | 2.1660 | 3.0683 | 2.5149 | 1.7557 | 2.5075 | 3.0792 | 2.5254 | H10 | 5.6730 | 4.6564 | 3.4847 | 2.1727 | 1.0920 | 3.7787 | 3.7787 | 2.5075 | 2.5075 | 1.7668 | 1.7668 | H11 | 5.2699 | 4.1554 | 2.7898 | 2.1763 | 1.0936 | 2.5861 | 3.1303 | 2.5254 | 3.0792 | 1.7668 | 1.7680 | H12 | 5.2699 | 4.1554 | 2.7898 | 2.1763 | 1.0936 | 3.1303 | 2.5861 | 3.0792 | 2.5254 | 1.7668 | 1.7680 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 179.221 | C2 | C3 | C4 | 112.135 | |
C2 | C3 | H6 | 108.303 | C2 | C3 | H7 | 108.303 | |
C3 | C4 | C5 | 111.286 | C3 | C4 | H8 | 109.048 | |
C3 | C4 | H9 | 109.048 | C4 | C3 | H6 | 110.419 | |
C4 | C3 | H7 | 110.419 | C4 | C5 | H10 | 110.899 | |
C4 | C5 | H11 | 111.090 | C4 | C5 | H12 | 111.090 | |
C5 | C4 | H8 | 110.276 | C5 | C4 | H9 | 110.276 | |
H6 | C3 | H7 | 107.094 | H8 | C4 | H9 | 106.789 | |
H10 | C5 | H11 | 107.873 | H10 | C5 | H12 | 107.873 | |
H11 | C5 | H12 | 107.870 |