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 | -208.294854 |
Energy at 298.15K | -208.301069 |
HF Energy | -207.887688 |
Nuclear repulsion energy | 118.381548 |
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' | 3615 | 3489 | 36.98 | |||
2 | A' | 3469 | 3349 | 8.37 | |||
3 | A' | 3159 | 3049 | 19.09 | |||
4 | A' | 3042 | 2937 | 11.54 | |||
5 | A' | 1650 | 1593 | 127.47 | |||
6 | A' | 1528 | 1475 | 39.28 | |||
7 | A' | 1467 | 1416 | 30.37 | |||
8 | A' | 1399 | 1351 | 20.09 | |||
9 | A' | 1226 | 1183 | 87.92 | |||
10 | A' | 1082 | 1044 | 91.79 | |||
11 | A' | 1006 | 971 | 184.01 | |||
12 | A' | 831 | 803 | 5.53 | |||
13 | A' | 514 | 496 | 47.34 | |||
14 | A' | 406 | 392 | 4.22 | |||
15 | A" | 3148 | 3038 | 12.79 | |||
16 | A" | 1515 | 1462 | 11.81 | |||
17 | A" | 1108 | 1069 | 7.17 | |||
18 | A" | 862 | 832 | 49.32 | |||
19 | A" | 615 | 594 | 212.57 | |||
20 | A" | 499 | 482 | 14.87 | |||
21 | A" | 105 | 101 | 1.33 |
A | B | C |
---|---|---|
0.34132 | 0.29461 | 0.16304 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.133 | 0.000 |
C2 | 1.109 | -0.915 | 0.000 |
N3 | 0.048 | 1.441 | 0.000 |
O4 | -1.268 | -0.487 | 0.000 |
H5 | 2.099 | -0.431 | 0.000 |
H6 | 1.014 | -1.555 | 0.893 |
H7 | 1.014 | -1.555 | -0.893 |
H8 | 1.004 | 1.830 | 0.000 |
H9 | -1.971 | 0.209 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5261 | 1.3093 | 1.4119 | 2.1732 | 2.1619 | 2.1619 | 1.9713 | 1.9726 | C2 | 1.5261 | 2.5846 | 2.4159 | 1.1015 | 1.1024 | 1.1024 | 2.7467 | 3.2790 | N3 | 1.3093 | 2.5846 | 2.3347 | 2.7774 | 3.2724 | 3.2724 | 1.0322 | 2.3652 | O4 | 1.4119 | 2.4159 | 2.3347 | 3.3676 | 2.6732 | 2.6732 | 3.2450 | 0.9890 | H5 | 2.1732 | 1.1015 | 2.7774 | 3.3676 | 1.7990 | 1.7990 | 2.5119 | 4.1199 | H6 | 2.1619 | 1.1024 | 3.2724 | 2.6732 | 1.7990 | 1.7851 | 3.5002 | 3.5802 | H7 | 2.1619 | 1.1024 | 3.2724 | 2.6732 | 1.7990 | 1.7851 | 3.5002 | 3.5802 | H8 | 1.9713 | 2.7467 | 1.0322 | 3.2450 | 2.5119 | 3.5002 | 3.5002 | 3.3879 | H9 | 1.9726 | 3.2790 | 2.3652 | 0.9890 | 4.1199 | 3.5802 | 3.5802 | 3.3879 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.562 | C1 | C2 | H6 | 109.617 | |
C1 | C2 | H7 | 109.617 | C1 | N3 | H8 | 114.171 | |
C1 | O4 | H9 | 109.227 | C2 | C1 | N3 | 131.295 | |
C2 | C1 | O4 | 110.573 | N3 | C1 | O4 | 118.132 | |
H5 | C2 | H6 | 109.437 | H5 | C2 | H7 | 109.437 | |
H6 | C2 | H7 | 108.130 |