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 | -206.053397 |
Energy at 298.15K | |
HF Energy | -205.621366 |
Nuclear repulsion energy | 102.212594 |
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' | 3118 | 2996 | 16.34 | |||
2 | A' | 3029 | 2911 | 33.94 | |||
3 | A' | 2339 | 2248 | 707.61 | |||
4 | A' | 1574 | 1513 | 6.12 | |||
5 | A' | 1513 | 1454 | 35.73 | |||
6 | A' | 1429 | 1373 | 10.23 | |||
7 | A' | 1176 | 1130 | 16.15 | |||
8 | A' | 818 | 786 | 35.42 | |||
9 | A' | 570 | 548 | 27.58 | |||
10 | A' | 159 | 152 | 18.31 | |||
11 | A" | 3085 | 2965 | 21.34 | |||
12 | A" | 1584 | 1523 | 6.50 | |||
13 | A" | 1163 | 1117 | 0.11 | |||
14 | A" | 517 | 497 | 26.76 | |||
15 | A" | 63 | 60 | 4.68 |
A | B | C |
---|---|---|
3.02361 | 0.13710 | 0.13453 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.282 | 1.257 | 0.000 |
N2 | 0.000 | 0.545 | 0.000 |
C3 | -0.519 | -0.541 | 0.000 |
O4 | -1.173 | -1.556 | 0.000 |
H5 | 1.080 | 2.334 | 0.000 |
H6 | 1.864 | 1.001 | 0.896 |
H7 | 1.864 | 1.001 | -0.896 |
C1 | N2 | C3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4662 | 2.5445 | 3.7339 | 1.0951 | 1.0989 | 1.0989 | N2 | 1.4662 | 1.2033 | 2.4067 | 2.0895 | 2.1179 | 2.1179 | C3 | 2.5445 | 1.2033 | 1.2082 | 3.2892 | 2.9764 | 2.9764 | O4 | 3.7339 | 2.4067 | 1.2082 | 4.4956 | 4.0704 | 4.0704 | H5 | 1.0951 | 2.0895 | 3.2892 | 4.4956 | 1.7868 | 1.7868 | H6 | 1.0989 | 2.1179 | 2.9764 | 4.0704 | 1.7868 | 1.7915 | H7 | 1.0989 | 2.1179 | 2.9764 | 4.0704 | 1.7868 | 1.7915 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 144.616 | N2 | C1 | H5 | 108.469 | |
N2 | C1 | H6 | 110.499 | N2 | C1 | H7 | 110.499 | |
N2 | C3 | O4 | 172.774 | H5 | C1 | H6 | 109.066 | |
H5 | C1 | H7 | 109.066 | H6 | C1 | H7 | 109.209 |