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 | -22.718666 |
Energy at 298.15K | -22.721072 |
HF Energy | -22.329423 |
Nuclear repulsion energy | 31.079125 |
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' | 3495 | 3318 | 17.25 | |||
2 | A' | 3219 | 3056 | 4.12 | |||
3 | A' | 2088 | 1982 | 267.93 | |||
4 | A' | 1450 | 1377 | 2.51 | |||
5 | A' | 1128 | 1071 | 33.37 | |||
6 | A' | 1051 | 998 | 197.91 | |||
7 | A' | 610 | 579 | 137.32 | |||
8 | A' | 423 | 402 | 18.99 | |||
9 | A" | 3328 | 3159 | 0.01 | |||
10 | A" | 992 | 942 | 0.05 | |||
11 | A" | 904 | 858 | 58.64 | |||
12 | A" | 390 | 370 | 1.18 |
A | B | C |
---|---|---|
6.44614 | 0.30607 | 0.30047 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.338 | -1.246 | 0.000 |
C2 | 0.000 | 0.067 | 0.000 |
N3 | -0.466 | 1.235 | 0.000 |
H4 | 0.488 | -1.764 | 0.951 |
H5 | 0.488 | -1.764 | -0.951 |
H6 | 0.263 | 1.964 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3558 | 2.6082 | 1.0930 | 1.0930 | 3.2112 | C2 | 1.3558 | 1.2578 | 2.1201 | 2.1201 | 1.9154 | N3 | 2.6082 | 1.2578 | 3.2879 | 3.2879 | 1.0314 | H4 | 1.0930 | 2.1201 | 3.2879 | 1.9011 | 3.8542 | H5 | 1.0930 | 2.1201 | 3.2879 | 1.9011 | 3.8542 | H6 | 3.2112 | 1.9154 | 1.0314 | 3.8542 | 3.8542 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 172.650 | C2 | C1 | H4 | 119.559 | |
C2 | C1 | H5 | 119.559 | C2 | N3 | H6 | 113.219 | |
H4 | C1 | H5 | 120.850 |