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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -185.930888 |
Energy at 298.15K | |
HF Energy | -185.706324 |
Nuclear repulsion energy | 114.404284 |
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 | 3800 | 3378 | 1.03 | |||
2 | A | 3605 | 3204 | 12.23 | |||
3 | A | 3512 | 3122 | 0.02 | |||
4 | A | 1904 | 1692 | 6.07 | |||
5 | A | 1846 | 1641 | 7.04 | |||
6 | A | 1454 | 1292 | 2.33 | |||
7 | A | 1405 | 1249 | 0.22 | |||
8 | A | 1162 | 1033 | 13.94 | |||
9 | A | 1071 | 952 | 30.05 | |||
10 | A | 1000 | 889 | 13.98 | |||
11 | A | 553 | 492 | 0.02 | |||
12 | A | 304 | 270 | 1.50 | |||
13 | A | 274 | 243 | 7.43 | |||
14 | B | 3800 | 3378 | 14.42 | |||
15 | B | 3603 | 3203 | 1.90 | |||
16 | B | 3503 | 3114 | 16.18 | |||
17 | B | 1882 | 1673 | 7.87 | |||
18 | B | 1530 | 1360 | 13.54 | |||
19 | B | 1300 | 1155 | 4.54 | |||
20 | B | 1234 | 1096 | 11.67 | |||
21 | B | 993 | 882 | 270.09 | |||
22 | B | 812 | 722 | 11.90 | |||
23 | B | 345 | 306 | 57.74 | |||
24 | B | 276 | 246 | 38.89 |
A | B | C |
---|---|---|
1.33851 | 0.12622 | 0.11744 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.328 | 0.593 | 0.010 |
C2 | -0.328 | -0.593 | 0.010 |
N3 | -0.328 | 1.908 | -0.124 |
N4 | 0.328 | -1.908 | -0.124 |
H5 | 1.429 | 0.631 | 0.000 |
H6 | -1.429 | -0.631 | 0.000 |
H7 | -1.339 | 1.762 | 0.147 |
H8 | 1.339 | -1.762 | 0.147 |
H9 | 0.050 | 2.512 | 0.658 |
H10 | -0.050 | -2.512 | 0.658 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3555 | 1.4757 | 2.5052 | 1.1017 | 2.1410 | 2.0398 | 2.5663 | 2.0441 | 3.1945 | C2 | 1.3555 | 2.5052 | 1.4757 | 2.1410 | 1.1017 | 2.5663 | 2.0398 | 3.1945 | 2.0441 | N3 | 1.4757 | 2.5052 | 3.8727 | 2.1758 | 2.7703 | 1.0566 | 4.0398 | 1.0573 | 4.4977 | N4 | 2.5052 | 1.4757 | 3.8727 | 2.7703 | 2.1758 | 4.0398 | 1.0566 | 4.4977 | 1.0573 | H5 | 1.1017 | 2.1410 | 2.1758 | 2.7703 | 3.1237 | 2.9932 | 2.3986 | 2.4234 | 3.5350 | H6 | 2.1410 | 1.1017 | 2.7703 | 2.1758 | 3.1237 | 2.3986 | 2.9932 | 3.5350 | 2.4234 | H7 | 2.0398 | 2.5663 | 1.0566 | 4.0398 | 2.9932 | 2.3986 | 4.4251 | 1.6589 | 4.4930 | H8 | 2.5663 | 2.0398 | 4.0398 | 1.0566 | 2.3986 | 2.9932 | 4.4251 | 4.4930 | 1.6589 | H9 | 2.0441 | 3.1945 | 1.0573 | 4.4977 | 2.4234 | 3.5350 | 1.6589 | 4.4930 | 5.0253 | H10 | 3.1945 | 2.0441 | 4.4977 | 1.0573 | 3.5350 | 2.4234 | 4.4930 | 1.6589 | 5.0253 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 124.412 | C1 | C2 | H6 | 120.875 | |
C1 | N3 | H7 | 106.143 | C1 | N3 | H9 | 106.436 | |
C2 | C1 | N3 | 124.412 | C2 | C1 | H5 | 120.875 | |
C2 | N4 | H8 | 106.143 | C2 | N4 | H10 | 106.436 | |
N3 | C1 | H5 | 114.388 | N4 | C2 | H6 | 114.388 | |
H7 | N3 | H9 | 103.396 | H8 | N4 | H10 | 103.396 |