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 | -225.656543 |
Energy at 298.15K | -225.662426 |
HF Energy | -224.843517 |
Nuclear repulsion energy | 161.371814 |
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' | 3656 | 3575 | ||||
2 | A' | 3280 | 3207 | ||||
3 | A' | 3257 | 3184 | ||||
4 | A' | 3252 | 3180 | ||||
5 | A' | 1538 | 1504 | ||||
6 | A' | 1490 | 1457 | ||||
7 | A' | 1439 | 1407 | ||||
8 | A' | 1348 | 1318 | ||||
9 | A' | 1259 | 1231 | ||||
10 | A' | 1137 | 1112 | ||||
11 | A' | 1131 | 1106 | ||||
12 | A' | 1084 | 1060 | ||||
13 | A' | 1059 | 1035 | ||||
14 | A' | 923 | 902 | ||||
15 | A' | 886 | 866 | ||||
16 | A" | 829 | 811 | ||||
17 | A" | 798 | 781 | ||||
18 | A" | 706 | 690 | ||||
19 | A" | 660 | 645 | ||||
20 | A" | 622 | 608 | ||||
21 | A" | 489 | 478 |
A | B | C |
---|---|---|
0.31858 | 0.30591 | 0.15606 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.116 | 0.000 |
C2 | -1.100 | 0.286 | 0.000 |
C3 | 1.132 | 0.306 | 0.000 |
N4 | -0.753 | -0.999 | 0.000 |
C5 | 0.643 | -0.994 | 0.000 |
H6 | -0.014 | 2.129 | 0.000 |
H7 | -2.120 | 0.671 | 0.000 |
H8 | 2.142 | 0.714 | 0.000 |
H9 | 1.214 | -1.924 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3779 | 1.3923 | 2.2447 | 2.2060 | 1.0129 | 2.1666 | 2.1791 | 3.2729 | C2 | 1.3779 | 2.2323 | 1.3311 | 2.1631 | 2.1389 | 1.0904 | 3.2701 | 3.1995 | C3 | 1.3923 | 2.2323 | 2.2922 | 1.3886 | 2.1534 | 3.2729 | 1.0893 | 2.2306 | N4 | 2.2447 | 1.3311 | 2.2922 | 1.3962 | 3.2137 | 2.1583 | 3.3636 | 2.1732 | C5 | 2.2060 | 2.1631 | 1.3886 | 1.3962 | 3.1913 | 3.2266 | 2.2726 | 1.0905 | H6 | 1.0129 | 2.1389 | 2.1534 | 3.2137 | 3.1913 | 2.5618 | 2.5782 | 4.2341 | H7 | 2.1666 | 1.0904 | 3.2729 | 2.1583 | 3.2266 | 2.5618 | 4.2624 | 4.2247 | H8 | 2.1791 | 3.2701 | 1.0893 | 3.3636 | 2.2726 | 2.5782 | 4.2624 | 2.7964 | H9 | 3.2729 | 3.1995 | 2.2306 | 2.1732 | 1.0905 | 4.2341 | 4.2247 | 2.7964 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 111.903 | N1 | C2 | H7 | 122.314 | |
N1 | C3 | C5 | 104.986 | N1 | C3 | H8 | 122.361 | |
C2 | N1 | C3 | 107.379 | C2 | N1 | H6 | 126.247 | |
C2 | N4 | C5 | 104.935 | C3 | N1 | H6 | 126.374 | |
C3 | C5 | N4 | 110.796 | C3 | C5 | H9 | 127.844 | |
N4 | C2 | H7 | 125.783 | N4 | C5 | H9 | 121.359 | |
C5 | C3 | H8 | 132.653 |