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 | -225.765781 |
Energy at 298.15K | -225.771795 |
HF Energy | -224.880193 |
Nuclear repulsion energy | 163.209224 |
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' | 3687 | 3508 | 101.21 | |||
2 | A' | 3319 | 3158 | 0.03 | |||
3 | A' | 3300 | 3140 | 0.40 | |||
4 | A' | 3291 | 3131 | 1.15 | |||
5 | A' | 1546 | 1471 | 4.17 | |||
6 | A' | 1497 | 1425 | 4.90 | |||
7 | A' | 1454 | 1383 | 10.28 | |||
8 | A' | 1374 | 1307 | 2.74 | |||
9 | A' | 1286 | 1224 | 2.43 | |||
10 | A' | 1191 | 1134 | 0.67 | |||
11 | A' | 1160 | 1104 | 12.10 | |||
12 | A' | 1065 | 1013 | 30.79 | |||
13 | A' | 1062 | 1011 | 10.30 | |||
14 | A' | 932 | 887 | 3.08 | |||
15 | A' | 914 | 869 | 7.46 | |||
16 | A" | 887 | 844 | 1.89 | |||
17 | A" | 833 | 792 | 28.24 | |||
18 | A" | 750 | 714 | 80.17 | |||
19 | A" | 699 | 665 | 28.75 | |||
20 | A" | 639 | 608 | 0.00 | |||
21 | A" | 561 | 534 | 42.28 |
A | B | C |
---|---|---|
0.32233 | 0.31538 | 0.15941 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.098 | 0.733 | 0.000 |
C2 | 1.111 | 0.307 | 0.000 |
H3 | 1.259 | -1.892 | 0.000 |
C4 | 0.660 | -1.000 | 0.000 |
H5 | -1.475 | -1.681 | 0.000 |
C6 | -0.740 | -0.895 | 0.000 |
N7 | -1.146 | 0.385 | 0.000 |
H8 | -0.049 | 2.087 | 0.000 |
N9 | 0.000 | 1.084 | 0.000 |
H1 | C2 | H3 | C4 | H5 | C6 | N7 | H8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
H1 | 1.0751 | 2.7550 | 2.2517 | 4.3116 | 3.2714 | 3.2622 | 2.5386 | 2.1272 | C2 | 1.0751 | 2.2039 | 1.3828 | 3.2615 | 2.2067 | 2.2576 | 2.1245 | 1.3552 | H3 | 2.7550 | 2.2039 | 1.0743 | 2.7425 | 2.2337 | 3.3114 | 4.1885 | 3.2309 | C4 | 2.2517 | 1.3828 | 1.0743 | 2.2408 | 1.4036 | 2.2754 | 3.1678 | 2.1858 | H5 | 4.3116 | 3.2615 | 2.7425 | 2.2408 | 1.0759 | 2.0913 | 4.0287 | 3.1332 | C6 | 3.2714 | 2.2067 | 2.2337 | 1.4036 | 1.0759 | 1.3426 | 3.0614 | 2.1126 | N7 | 3.2622 | 2.2576 | 3.3114 | 2.2754 | 2.0913 | 1.3426 | 2.0253 | 1.3421 | H8 | 2.5386 | 2.1245 | 4.1885 | 3.1678 | 4.0287 | 3.0614 | 2.0253 | 1.0048 | N9 | 2.1272 | 1.3552 | 3.2309 | 2.1858 | 3.1332 | 2.1126 | 1.3421 | 1.0048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 132.329 | H1 | C2 | N9 | 121.735 | |
C2 | C4 | H3 | 127.063 | C2 | C4 | C6 | 104.734 | |
C2 | N9 | N7 | 113.649 | C2 | N9 | H8 | 127.750 | |
H3 | C4 | C6 | 128.203 | C4 | C2 | N9 | 105.936 | |
C4 | C6 | H5 | 128.827 | C4 | C6 | N7 | 111.885 | |
H5 | C6 | N7 | 119.288 | C6 | N7 | N9 | 103.796 | |
N7 | N9 | H8 | 118.602 |