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 | -132.322885 |
Energy at 298.15K | -132.324912 |
HF Energy | -131.858183 |
Nuclear repulsion energy | 58.447660 |
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' | 3506 | 3342 | ||||
2 | A' | 3474 | 3311 | ||||
3 | A' | 2191 | 2089 | ||||
4 | A' | 1635 | 1558 | ||||
5 | A' | 1044 | 995 | ||||
6 | A' | 801 | 763 | ||||
7 | A' | 486 | 463 | ||||
8 | A' | 327 | 311 | ||||
9 | A" | 3596 | 3428 | ||||
10 | A" | 1229 | 1172 | ||||
11 | A" | 625 | 596 | ||||
12 | A" | 318 | 303 |
A | B | C |
---|---|---|
9.56177 | 0.30090 | 0.29567 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.032 | 1.389 | 0.000 |
C2 | 0.000 | 0.160 | 0.000 |
N3 | 0.130 | -1.217 | 0.000 |
H4 | -0.078 | 2.465 | 0.000 |
H5 | -0.322 | -1.617 | 0.827 |
H6 | -0.322 | -1.617 | -0.827 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2296 | 2.6110 | 1.0769 | 3.1303 | 3.1303 | C2 | 1.2296 | 1.3829 | 2.3064 | 1.9852 | 1.9852 | N3 | 2.6110 | 1.3829 | 3.6878 | 1.0232 | 1.0232 | H4 | 1.0769 | 2.3064 | 3.6878 | 4.1712 | 4.1712 | H5 | 3.1303 | 1.9852 | 1.0232 | 4.1712 | 1.6532 | H6 | 3.1303 | 1.9852 | 1.0232 | 4.1712 | 1.6532 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.076 | C2 | C1 | H4 | 179.030 | |
C2 | N3 | H5 | 110.296 | C2 | N3 | H6 | 110.296 | |
H5 | N3 | H6 | 107.780 |