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 | -171.767184 |
Energy at 298.15K | |
HF Energy | -171.630098 |
Nuclear repulsion energy | 101.892713 |
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' | 3165 | 3165 | 23.02 | 72.46 | 0.71 | 0.83 |
2 | A' | 3081 | 3081 | 19.98 | 97.13 | 0.01 | 0.02 |
3 | A' | 3076 | 3076 | 8.52 | 114.28 | 0.08 | 0.15 |
4 | A' | 2234 | 2234 | 1.34 | 42.33 | 0.28 | 0.44 |
5 | A' | 1567 | 1567 | 7.76 | 11.98 | 0.74 | 0.85 |
6 | A' | 1544 | 1544 | 6.60 | 22.85 | 0.71 | 0.83 |
7 | A' | 1482 | 1482 | 2.44 | 2.41 | 0.73 | 0.85 |
8 | A' | 1400 | 1400 | 1.71 | 7.74 | 0.65 | 0.79 |
9 | A' | 1131 | 1131 | 6.87 | 2.69 | 0.18 | 0.31 |
10 | A' | 1035 | 1035 | 0.56 | 7.61 | 0.43 | 0.61 |
11 | A' | 844 | 844 | 0.38 | 6.36 | 0.19 | 0.32 |
12 | A' | 536 | 536 | 1.69 | 2.07 | 0.39 | 0.56 |
13 | A' | 207 | 207 | 2.97 | 3.51 | 0.73 | 0.85 |
14 | A" | 3170 | 3170 | 22.85 | 30.18 | 0.75 | 0.86 |
15 | A" | 3115 | 3115 | 3.14 | 92.83 | 0.75 | 0.86 |
16 | A" | 1560 | 1560 | 8.49 | 22.65 | 0.75 | 0.86 |
17 | A" | 1330 | 1330 | 0.00 | 11.36 | 0.75 | 0.86 |
18 | A" | 1165 | 1165 | 0.69 | 0.09 | 0.75 | 0.86 |
19 | A" | 826 | 826 | 4.02 | 0.36 | 0.75 | 0.86 |
20 | A" | 370 | 370 | 0.00 | 4.01 | 0.75 | 0.86 |
21 | A" | 220 | 220 | 0.75 | 0.90 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.92435 | 0.15307 | 0.13808 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.526 | 0.575 | 0.000 |
C2 | 0.000 | 0.818 | 0.000 |
C3 | -0.774 | -0.432 | 0.000 |
N4 | -1.379 | -1.448 | 0.000 |
H5 | 2.053 | 1.533 | 0.000 |
H6 | 1.831 | 0.012 | 0.886 |
H7 | 1.831 | 0.012 | -0.886 |
H8 | -0.286 | 1.407 | 0.880 |
H9 | -0.286 | 1.407 | -0.880 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5455 | 2.5110 | 3.5399 | 1.0938 | 1.0934 | 1.0934 | 2.1799 | 2.1799 | C2 | 1.5455 | 1.4707 | 2.6527 | 2.1740 | 2.1886 | 2.1886 | 1.0964 | 1.0964 | C3 | 2.5110 | 1.4707 | 1.1820 | 3.4432 | 2.7877 | 2.7877 | 2.0960 | 2.0960 | N4 | 3.5399 | 2.6527 | 1.1820 | 4.5460 | 3.6364 | 3.6364 | 3.1805 | 3.1805 | H5 | 1.0938 | 2.1740 | 3.4432 | 4.5460 | 1.7745 | 1.7745 | 2.5027 | 2.5027 | H6 | 1.0934 | 2.1886 | 2.7877 | 3.6364 | 1.7745 | 1.7727 | 2.5359 | 3.0902 | H7 | 1.0934 | 2.1886 | 2.7877 | 3.6364 | 1.7745 | 1.7727 | 3.0902 | 2.5359 | H8 | 2.1799 | 1.0964 | 2.0960 | 3.1805 | 2.5027 | 2.5359 | 3.0902 | 1.7592 | H9 | 2.1799 | 1.0964 | 2.0960 | 3.1805 | 2.5027 | 3.0902 | 2.5359 | 1.7592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.689 | C1 | C2 | H8 | 110.037 | |
C1 | C2 | H9 | 110.037 | C2 | C1 | H5 | 109.732 | |
C2 | C1 | H6 | 110.902 | C2 | C1 | H7 | 110.902 | |
C2 | C3 | N4 | 179.034 | C3 | C2 | H8 | 108.593 | |
C3 | C2 | H9 | 108.593 | H5 | C1 | H6 | 108.455 | |
H5 | C1 | H7 | 108.455 | H6 | C1 | H7 | 108.320 | |
H8 | C2 | H9 | 106.696 |