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 | -225.593413 |
Energy at 298.15K | -225.599272 |
HF Energy | -224.810814 |
Nuclear repulsion energy | 162.512512 |
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' | 3651 | 3651 | ||||
2 | A' | 3289 | 3289 | ||||
3 | A' | 3264 | 3264 | ||||
4 | A' | 3259 | 3259 | ||||
5 | A' | 1579 | 1579 | ||||
6 | A' | 1533 | 1533 | ||||
7 | A' | 1473 | 1473 | ||||
8 | A' | 1387 | 1387 | ||||
9 | A' | 1296 | 1296 | ||||
10 | A' | 1170 | 1170 | ||||
11 | A' | 1165 | 1165 | ||||
12 | A' | 1117 | 1117 | ||||
13 | A' | 1090 | 1090 | ||||
14 | A' | 941 | 941 | ||||
15 | A' | 904 | 904 | ||||
16 | A" | 816 | 816 | ||||
17 | A" | 790 | 790 | ||||
18 | A" | 693 | 693 | ||||
19 | A" | 672 | 672 | ||||
20 | A" | 627 | 627 | ||||
21 | A" | 474 | 474 |
A | B | C |
---|---|---|
0.32340 | 0.31019 | 0.15833 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.109 | 0.000 |
C2 | -1.092 | 0.283 | 0.000 |
C3 | 1.124 | 0.302 | 0.000 |
N4 | -0.748 | -0.992 | 0.000 |
C5 | 0.639 | -0.984 | 0.000 |
H6 | -0.011 | 2.121 | 0.000 |
H7 | -2.108 | 0.664 | 0.000 |
H8 | 2.127 | 0.709 | 0.000 |
H9 | 1.203 | -1.910 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3690 | 1.3834 | 2.2301 | 2.1881 | 1.0128 | 2.1542 | 2.1643 | 3.2498 | C2 | 1.3690 | 2.2158 | 1.3209 | 2.1450 | 2.1326 | 1.0850 | 3.2472 | 3.1747 | C3 | 1.3834 | 2.2158 | 2.2755 | 1.3744 | 2.1446 | 3.2519 | 1.0829 | 2.2134 | N4 | 2.2301 | 1.3209 | 2.2755 | 1.3866 | 3.1997 | 2.1433 | 3.3408 | 2.1563 | C5 | 2.1881 | 2.1450 | 1.3744 | 1.3866 | 3.1728 | 3.2032 | 2.2545 | 1.0846 | H6 | 1.0128 | 2.1326 | 2.1446 | 3.1997 | 3.1728 | 2.5533 | 2.5626 | 4.2106 | H7 | 2.1542 | 1.0850 | 3.2519 | 2.1433 | 3.2032 | 2.5533 | 4.2352 | 4.1942 | H8 | 2.1643 | 3.2472 | 1.0829 | 3.3408 | 2.2545 | 2.5626 | 4.2352 | 2.7775 | H9 | 3.2498 | 3.1747 | 2.2134 | 2.1563 | 1.0846 | 4.2106 | 4.1942 | 2.7775 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 111.995 | N1 | C2 | H7 | 122.334 | |
N1 | C3 | C5 | 105.012 | N1 | C3 | H8 | 122.225 | |
C2 | N1 | C3 | 107.227 | C2 | N1 | H6 | 126.458 | |
C2 | N4 | C5 | 104.761 | C3 | N1 | H6 | 126.314 | |
C3 | C5 | N4 | 111.005 | C3 | C5 | H9 | 127.961 | |
N4 | C2 | H7 | 125.671 | N4 | C5 | H9 | 121.034 | |
C5 | C3 | H8 | 132.763 |