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 | -249.881310 |
Energy at 298.15K | -249.890821 |
HF Energy | -249.029584 |
Nuclear repulsion energy | 210.470794 |
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' | 3158 | 2989 | 29.29 | |||
2 | A' | 3090 | 2925 | 23.72 | |||
3 | A' | 3081 | 2916 | 12.09 | |||
4 | A' | 3075 | 2911 | 16.01 | |||
5 | A' | 3063 | 2899 | 17.85 | |||
6 | A' | 2382 | 2255 | 1.37 | |||
7 | A' | 1565 | 1482 | 7.08 | |||
8 | A' | 1552 | 1469 | 0.62 | |||
9 | A' | 1547 | 1464 | 1.49 | |||
10 | A' | 1532 | 1450 | 2.88 | |||
11 | A' | 1473 | 1394 | 2.87 | |||
12 | A' | 1461 | 1383 | 1.25 | |||
13 | A' | 1404 | 1329 | 1.58 | |||
14 | A' | 1314 | 1244 | 0.63 | |||
15 | A' | 1162 | 1100 | 3.66 | |||
16 | A' | 1108 | 1048 | 0.14 | |||
17 | A' | 1064 | 1007 | 0.58 | |||
18 | A' | 962 | 911 | 0.45 | |||
19 | A' | 932 | 882 | 3.48 | |||
20 | A' | 537 | 509 | 0.73 | |||
21 | A' | 394 | 373 | 0.73 | |||
22 | A' | 283 | 268 | 1.23 | |||
23 | A' | 126 | 120 | 5.84 | |||
24 | A" | 3154 | 2985 | 50.48 | |||
25 | A" | 3141 | 2973 | 13.85 | |||
26 | A" | 3122 | 2955 | 4.31 | |||
27 | A" | 3099 | 2933 | 6.91 | |||
28 | A" | 1553 | 1470 | 7.58 | |||
29 | A" | 1368 | 1295 | 0.15 | |||
30 | A" | 1352 | 1280 | 0.63 | |||
31 | A" | 1282 | 1214 | 0.02 | |||
32 | A" | 1175 | 1112 | 0.01 | |||
33 | A" | 964 | 912 | 0.64 | |||
34 | A" | 817 | 774 | 0.03 | |||
35 | A" | 749 | 709 | 3.85 | |||
36 | A" | 374 | 354 | 0.65 | |||
37 | A" | 252 | 239 | 0.11 | |||
38 | A" | 117 | 110 | 0.13 | |||
39 | A" | 90 | 85 | 3.93 |
A | B | C |
---|---|---|
0.50218 | 0.04416 | 0.04186 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.405 | 0.000 |
C2 | 1.421 | 0.975 | 0.000 |
C3 | 1.439 | 2.505 | 0.000 |
C4 | -0.003 | -1.133 | 0.000 |
N5 | -2.451 | -2.110 | 0.000 |
C6 | -1.365 | -1.691 | 0.000 |
H7 | 2.465 | 2.890 | 0.000 |
H8 | -0.547 | 0.767 | 0.880 |
H9 | -0.547 | 0.767 | -0.880 |
H10 | 1.962 | 0.599 | 0.880 |
H11 | 1.962 | 0.599 | -0.880 |
H12 | 0.930 | 2.903 | -0.886 |
H13 | 0.930 | 2.903 | 0.886 |
H14 | 0.528 | -1.515 | -0.882 |
H15 | 0.528 | -1.515 | 0.882 |
C1 | C2 | C3 | C4 | N5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5305 | 2.5452 | 1.5380 | 3.5122 | 2.5015 | 3.5001 | 1.0982 | 1.0982 | 2.1595 | 2.1595 | 2.8087 | 2.8087 | 2.1780 | 2.1780 | C2 | 1.5305 | 1.5300 | 2.5434 | 4.9505 | 3.8558 | 2.1815 | 2.1661 | 2.1661 | 1.0997 | 1.0997 | 2.1782 | 2.1782 | 2.7882 | 2.7882 | C3 | 2.5452 | 1.5300 | 3.9128 | 6.0357 | 5.0464 | 1.0962 | 2.7820 | 2.7820 | 2.1633 | 2.1633 | 1.0970 | 1.0970 | 4.2150 | 4.2150 | C4 | 1.5380 | 2.5434 | 3.9128 | 2.6357 | 1.4720 | 4.7196 | 2.1637 | 2.1637 | 2.7636 | 2.7636 | 4.2359 | 4.2359 | 1.0978 | 1.0978 | N5 | 3.5122 | 4.9505 | 6.0357 | 2.6357 | 1.1638 | 7.0122 | 3.5608 | 3.5608 | 5.2529 | 5.2529 | 6.1114 | 6.1114 | 3.1628 | 3.1628 | C6 | 2.5015 | 3.8558 | 5.0464 | 1.4720 | 1.1638 | 5.9713 | 2.7361 | 2.7361 | 4.1343 | 4.1343 | 5.2112 | 5.2112 | 2.0956 | 2.0956 | H7 | 3.5001 | 2.1815 | 1.0962 | 4.7196 | 7.0122 | 5.9713 | 3.7891 | 3.7891 | 2.5051 | 2.5051 | 1.7728 | 1.7728 | 4.8925 | 4.8925 | H8 | 1.0982 | 2.1661 | 2.7820 | 2.1637 | 3.5608 | 2.7361 | 3.7891 | 1.7610 | 2.5155 | 3.0704 | 3.1409 | 2.5969 | 3.0774 | 2.5230 | H9 | 1.0982 | 2.1661 | 2.7820 | 2.1637 | 3.5608 | 2.7361 | 3.7891 | 1.7610 | 3.0704 | 2.5155 | 2.5969 | 3.1409 | 2.5230 | 3.0774 | H10 | 2.1595 | 1.0997 | 2.1633 | 2.7636 | 5.2529 | 4.1343 | 2.5051 | 2.5155 | 3.0704 | 1.7603 | 3.0813 | 2.5246 | 3.1036 | 2.5551 | H11 | 2.1595 | 1.0997 | 2.1633 | 2.7636 | 5.2529 | 4.1343 | 2.5051 | 3.0704 | 2.5155 | 1.7603 | 2.5246 | 3.0813 | 2.5551 | 3.1036 | H12 | 2.8087 | 2.1782 | 1.0970 | 4.2359 | 6.1114 | 5.2112 | 1.7728 | 3.1409 | 2.5969 | 3.0813 | 2.5246 | 1.7727 | 4.4364 | 4.7757 | H13 | 2.8087 | 2.1782 | 1.0970 | 4.2359 | 6.1114 | 5.2112 | 1.7728 | 2.5969 | 3.1409 | 2.5246 | 3.0813 | 1.7727 | 4.7757 | 4.4364 | H14 | 2.1780 | 2.7882 | 4.2150 | 1.0978 | 3.1628 | 2.0956 | 4.8925 | 3.0774 | 2.5230 | 3.1036 | 2.5551 | 4.4364 | 4.7757 | 1.7631 | H15 | 2.1780 | 2.7882 | 4.2150 | 1.0978 | 3.1628 | 2.0956 | 4.8925 | 2.5230 | 3.0774 | 2.5551 | 3.1036 | 4.7757 | 4.4364 | 1.7631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.529 | C1 | C2 | H10 | 109.280 | |
C1 | C2 | H11 | 109.280 | C1 | C4 | C6 | 112.399 | |
C1 | C4 | H14 | 110.325 | C1 | C4 | H15 | 110.325 | |
C2 | C1 | C4 | 111.963 | C2 | C1 | H8 | 109.881 | |
C2 | C1 | H9 | 109.881 | C2 | C3 | H7 | 111.265 | |
C2 | C3 | H12 | 110.949 | C2 | C3 | H13 | 110.949 | |
C3 | C2 | H10 | 109.615 | C3 | C2 | H11 | 109.615 | |
C4 | C1 | H8 | 109.184 | C4 | C1 | H9 | 109.184 | |
C4 | C6 | N5 | 178.851 | C6 | C4 | H14 | 108.384 | |
C6 | C4 | H15 | 108.384 | H7 | C3 | H12 | 107.864 | |
H7 | C3 | H13 | 107.864 | H8 | C1 | H9 | 106.597 | |
H10 | C2 | H11 | 106.331 | H12 | C3 | H13 | 107.800 | |
H14 | C4 | H15 | 106.836 |
Electronic state