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 | -132.322581 |
Energy at 298.15K | -132.325137 |
HF Energy | -131.877977 |
Nuclear repulsion energy | 59.321291 |
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' | 3561 | 3339 | 6.14 | |||
2 | A' | 3264 | 3061 | 4.11 | |||
3 | A' | 2163 | 2028 | 245.21 | |||
4 | A' | 1504 | 1410 | 0.65 | |||
5 | A' | 1180 | 1106 | 33.58 | |||
6 | A' | 1091 | 1023 | 176.73 | |||
7 | A' | 754 | 707 | 83.97 | |||
8 | A' | 446 | 418 | 18.81 | |||
9 | A" | 3364 | 3155 | 0.03 | |||
10 | A" | 1039 | 975 | 0.00 | |||
11 | A" | 954 | 895 | 54.30 | |||
12 | A" | 408 | 382 | 0.02 |
A | B | C |
---|---|---|
6.69689 | 0.31998 | 0.31415 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.032 | -1.257 | 0.000 |
C2 | 0.000 | 0.058 | 0.000 |
N3 | -0.147 | 1.285 | 0.000 |
H4 | 0.054 | -1.800 | 0.931 |
H5 | 0.054 | -1.800 | -0.931 |
H6 | 0.732 | 1.800 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3153 | 2.5483 | 1.0779 | 1.0779 | 3.1359 | C2 | 1.3153 | 1.2359 | 2.0786 | 2.0786 | 1.8895 | N3 | 2.5483 | 1.2359 | 3.2285 | 3.2285 | 1.0191 | H4 | 1.0779 | 2.0786 | 3.2285 | 1.8621 | 3.7794 | H5 | 1.0779 | 2.0786 | 3.2285 | 1.8621 | 3.7794 | H6 | 3.1359 | 1.8895 | 1.0191 | 3.7794 | 3.7794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 174.544 | C2 | C1 | H4 | 120.259 | |
C2 | C1 | H5 | 120.259 | C2 | N3 | H6 | 113.489 | |
H4 | C1 | H5 | 119.473 |