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 | -171.666686 |
Energy at 298.15K | |
HF Energy | -170.977755 |
Nuclear repulsion energy | 103.050372 |
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' | 3230 | 3036 | 8.38 | 60.23 | 0.72 | 0.84 |
2 | A' | 3136 | 2948 | 5.52 | 43.33 | 0.16 | 0.27 |
3 | A' | 3132 | 2943 | 8.12 | 142.47 | 0.01 | 0.02 |
4 | A' | 2240 | 2105 | 0.00 | 39.84 | 0.25 | 0.40 |
5 | A' | 1546 | 1453 | 4.85 | 8.17 | 0.74 | 0.85 |
6 | A' | 1510 | 1419 | 4.65 | 13.25 | 0.72 | 0.83 |
7 | A' | 1444 | 1357 | 1.74 | 1.65 | 0.62 | 0.77 |
8 | A' | 1373 | 1290 | 2.89 | 3.64 | 0.59 | 0.74 |
9 | A' | 1118 | 1051 | 3.89 | 4.23 | 0.12 | 0.21 |
10 | A' | 1056 | 993 | 0.60 | 4.06 | 0.54 | 0.70 |
11 | A' | 867 | 814 | 0.05 | 4.96 | 0.13 | 0.23 |
12 | A' | 558 | 525 | 0.88 | 1.22 | 0.34 | 0.51 |
13 | A' | 220 | 207 | 4.08 | 1.86 | 0.72 | 0.84 |
14 | A" | 3236 | 3042 | 6.90 | 25.38 | 0.75 | 0.86 |
15 | A" | 3189 | 2997 | 0.27 | 74.71 | 0.75 | 0.86 |
16 | A" | 1541 | 1448 | 6.73 | 14.51 | 0.75 | 0.86 |
17 | A" | 1325 | 1245 | 0.02 | 5.41 | 0.75 | 0.86 |
18 | A" | 1138 | 1070 | 0.35 | 0.20 | 0.75 | 0.86 |
19 | A" | 805 | 756 | 4.07 | 0.30 | 0.75 | 0.86 |
20 | A" | 420 | 395 | 0.53 | 1.94 | 0.75 | 0.86 |
21 | A" | 235 | 221 | 1.03 | 0.33 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.92887 | 0.15804 | 0.14216 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.504 | 0.554 | 0.000 |
C2 | 0.000 | 0.818 | 0.000 |
C3 | -0.760 | -0.422 | 0.000 |
N4 | -1.361 | -1.425 | 0.000 |
H5 | 2.048 | 1.496 | 0.000 |
H6 | 1.796 | -0.012 | 0.881 |
H7 | 1.796 | -0.012 | -0.881 |
H8 | -0.289 | 1.398 | 0.877 |
H9 | -0.289 | 1.398 | -0.877 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5270 | 2.4655 | 3.4816 | 1.0879 | 1.0874 | 1.0874 | 2.1666 | 2.1666 | C2 | 1.5270 | 1.4545 | 2.6235 | 2.1569 | 2.1660 | 2.1660 | 1.0900 | 1.0900 | C3 | 2.4655 | 1.4545 | 1.1691 | 3.4004 | 2.7345 | 2.7345 | 2.0743 | 2.0743 | N4 | 3.4816 | 2.6235 | 1.1691 | 4.4887 | 3.5685 | 3.5685 | 3.1444 | 3.1444 | H5 | 1.0879 | 2.1569 | 3.4004 | 4.4887 | 1.7653 | 1.7653 | 2.4971 | 2.4971 | H6 | 1.0874 | 2.1660 | 2.7345 | 3.5685 | 1.7653 | 1.7625 | 2.5168 | 3.0699 | H7 | 1.0874 | 2.1660 | 2.7345 | 3.5685 | 1.7653 | 1.7625 | 3.0699 | 2.5168 | H8 | 2.1666 | 1.0900 | 2.0743 | 3.1444 | 2.4971 | 2.5168 | 3.0699 | 1.7533 | H9 | 2.1666 | 1.0900 | 2.0743 | 3.1444 | 2.4971 | 3.0699 | 2.5168 | 1.7533 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.547 | C1 | C2 | H8 | 110.658 | |
C1 | C2 | H9 | 110.658 | C2 | C1 | H5 | 110.011 | |
C2 | C1 | H6 | 110.759 | C2 | C1 | H7 | 110.759 | |
C2 | C3 | N4 | 179.380 | C3 | C2 | H8 | 108.371 | |
C3 | C2 | H9 | 108.371 | H5 | C1 | H6 | 108.488 | |
H5 | C1 | H7 | 108.488 | H6 | C1 | H7 | 108.264 | |
H8 | C2 | H9 | 107.088 |