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 | -223.946572 |
Energy at 298.15K | -223.952550 |
HF Energy | -223.510685 |
Nuclear repulsion energy | 158.290785 |
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' | 3349 | 3116 | 8.73 | |||
2 | A' | 3311 | 3081 | 5.53 | |||
3 | A' | 3167 | 2946 | 0.33 | |||
4 | A' | 1662 | 1546 | 23.43 | |||
5 | A' | 1594 | 1483 | 6.49 | |||
6 | A' | 1533 | 1427 | 12.30 | |||
7 | A' | 1356 | 1262 | 16.65 | |||
8 | A' | 1343 | 1249 | 1.72 | |||
9 | A' | 1317 | 1225 | 11.48 | |||
10 | A' | 1014 | 944 | 43.32 | |||
11 | A' | 968 | 900 | 4.15 | |||
12 | A' | 915 | 851 | 5.46 | |||
13 | A' | 867 | 807 | 13.22 | |||
14 | A' | 839 | 781 | 12.46 | |||
15 | A" | 3214 | 2991 | 0.88 | |||
16 | A" | 1227 | 1142 | 0.04 | |||
17 | A" | 1062 | 988 | 21.75 | |||
18 | A" | 1004 | 935 | 0.01 | |||
19 | A" | 813 | 756 | 10.85 | |||
20 | A" | 591 | 550 | 24.06 | |||
21 | A" | 397 | 370 | 10.33 |
A | B | C |
---|---|---|
0.30849 | 0.28464 | 0.15233 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.136 | 0.555 | 0.000 |
C2 | 0.772 | -0.882 | 0.000 |
N3 | -0.484 | -1.142 | 0.000 |
C4 | -1.177 | 0.199 | 0.000 |
C5 | 0.000 | 1.169 | 0.000 |
H6 | 1.557 | -1.615 | 0.000 |
H7 | -1.799 | 0.283 | 0.892 |
H8 | -1.799 | 0.283 | -0.892 |
H9 | -0.086 | 2.243 | 0.000 |
N1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.4827 | 2.3462 | 2.3403 | 1.2908 | 2.2113 | 3.0794 | 3.0794 | 2.0831 | C2 | 1.4827 | 1.2823 | 2.2286 | 2.1913 | 1.0742 | 2.9600 | 2.9600 | 3.2403 | N3 | 2.3462 | 1.2823 | 1.5097 | 2.3614 | 2.0946 | 2.1344 | 2.1344 | 3.4084 | C4 | 2.3403 | 2.2286 | 1.5097 | 1.5257 | 3.2811 | 1.0903 | 1.0903 | 2.3173 | C5 | 1.2908 | 2.1913 | 2.3614 | 1.5257 | 3.1900 | 2.1950 | 2.1950 | 1.0772 | H6 | 2.2113 | 1.0742 | 2.0946 | 3.2811 | 3.1900 | 3.9572 | 3.9572 | 4.1932 | H7 | 3.0794 | 2.9600 | 2.1344 | 1.0903 | 2.1950 | 3.9572 | 1.7830 | 2.7519 | H8 | 3.0794 | 2.9600 | 2.1344 | 1.0903 | 2.1950 | 3.9572 | 1.7830 | 2.7519 | H9 | 2.0831 | 3.2403 | 3.4084 | 2.3173 | 1.0772 | 4.1932 | 2.7519 | 2.7519 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 115.919 | N1 | C2 | H6 | 118.858 | |
N1 | C5 | C4 | 112.122 | N1 | C5 | H9 | 122.954 | |
C2 | N1 | C5 | 104.178 | C2 | N3 | C4 | 105.633 | |
N3 | C2 | H6 | 125.223 | N3 | C4 | C5 | 102.147 | |
N3 | C4 | H7 | 109.300 | N3 | C4 | H8 | 109.300 | |
C4 | C5 | H9 | 124.924 | C5 | C4 | H7 | 113.029 | |
C5 | C4 | H8 | 113.029 | H7 | C4 | H8 | 109.712 |