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 | -132.434143 |
Energy at 298.15K | -132.429468 |
HF Energy | -131.817576 |
Nuclear repulsion energy | 61.598420 |
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' | 3321 | 3129 | 0.82 | |||
2 | A' | 3210 | 3024 | 56.93 | |||
3 | A' | 2064 | 1944 | 138.34 | |||
4 | A' | 1669 | 1572 | 0.21 | |||
5 | A' | 1301 | 1225 | 14.12 | |||
6 | A' | 1122 | 1057 | 303.21 | |||
7 | A' | 1002 | 944 | 56.37 | |||
8 | A' | 514 | 485 | 25.09 | |||
9 | A" | 3422 | 3224 | 14.76 | |||
10 | A" | 1278 | 1204 | 14.06 | |||
11 | A" | 1076 | 1014 | 7.44 | |||
12 | A" | 303 | 286 | 6.28 |
A | B | C |
---|---|---|
6.70718 | 0.34901 | 0.34127 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.209 | -1.173 | 0.000 |
N2 | 0.000 | 0.106 | 0.000 |
C3 | -0.361 | 1.264 | 0.000 |
H4 | 0.283 | -1.691 | 0.946 |
H5 | 0.283 | -1.691 | -0.946 |
H6 | 0.348 | 2.092 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2959 | 2.5020 | 1.0813 | 1.0813 | 3.2672 | N2 | 1.2959 | 1.2123 | 2.0506 | 2.0506 | 2.0155 | C3 | 2.5020 | 1.2123 | 3.1684 | 3.1684 | 1.0896 | H4 | 1.0813 | 2.0506 | 3.1684 | 1.8923 | 3.8996 | H5 | 1.0813 | 2.0506 | 3.1684 | 1.8923 | 3.8996 | H6 | 3.2672 | 2.0155 | 1.0896 | 3.8996 | 3.8996 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 173.939 | N2 | C1 | H4 | 120.109 | |
N2 | C1 | H5 | 120.109 | N2 | C3 | H6 | 111.899 | |
H4 | C1 | H5 | 119.781 |