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 | -132.376190 |
Energy at 298.15K | -132.378379 |
HF Energy | -131.865417 |
Nuclear repulsion energy | 59.310209 |
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' | 3592 | 3403 | 15.89 | |||
2 | A' | 3547 | 3361 | 81.43 | |||
3 | A' | 2272 | 2152 | 60.76 | |||
4 | A' | 1674 | 1585 | 25.56 | |||
5 | A' | 1072 | 1015 | 8.25 | |||
6 | A' | 741 | 702 | 207.23 | |||
7 | A' | 521 | 493 | 81.17 | |||
8 | A' | 410 | 388 | 9.11 | |||
9 | A" | 3682 | 3488 | 28.08 | |||
10 | A" | 1234 | 1169 | 0.20 | |||
11 | A" | 683 | 647 | 34.83 | |||
12 | A" | 355 | 336 | 3.55 |
A | B | C |
---|---|---|
10.01246 | 0.30992 | 0.30396 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 1.367 | 0.000 |
C2 | 0.000 | 0.163 | 0.000 |
N3 | 0.140 | -1.195 | 0.000 |
H4 | -0.121 | 2.425 | 0.000 |
H5 | -0.255 | -1.622 | 0.826 |
H6 | -0.255 | -1.622 | -0.826 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2054 | 2.5693 | 1.0603 | 3.1070 | 3.1070 | C2 | 1.2054 | 1.3649 | 2.2656 | 1.9831 | 1.9831 | N3 | 2.5693 | 1.3649 | 3.6294 | 1.0104 | 1.0104 | H4 | 1.0603 | 2.2656 | 3.6294 | 4.1327 | 4.1327 | H5 | 3.1070 | 1.9831 | 1.0104 | 4.1327 | 1.6519 | H6 | 3.1070 | 1.9831 | 1.0104 | 4.1327 | 1.6519 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.874 | C2 | C1 | H4 | 179.351 | |
C2 | N3 | H5 | 112.354 | C2 | N3 | H6 | 112.354 | |
H5 | N3 | H6 | 109.671 |