Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -43.862632 |
Energy at 298.15K | -43.867036 |
HF Energy | -43.410090 |
Nuclear repulsion energy | 81.080660 |
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' | 3330 | 3218 | 0.15 | |||
2 | A' | 3320 | 3208 | 2.83 | |||
3 | A' | 3284 | 3173 | 1.91 | |||
4 | A' | 1474 | 1424 | 2.21 | |||
5 | A' | 1404 | 1356 | 20.70 | |||
6 | A' | 1286 | 1243 | 15.62 | |||
7 | A' | 1228 | 1187 | 1.33 | |||
8 | A' | 1125 | 1087 | 25.80 | |||
9 | A' | 1042 | 1007 | 0.67 | |||
10 | A' | 1013 | 979 | 22.89 | |||
11 | A' | 983 | 950 | 39.13 | |||
12 | A' | 871 | 841 | 18.04 | |||
13 | A' | 848 | 819 | 28.67 | |||
14 | A" | 798 | 771 | 1.11 | |||
15 | A" | 787 | 761 | 83.82 | |||
16 | A" | 714 | 690 | 28.39 | |||
17 | A" | 634 | 613 | 21.99 | |||
18 | A" | 586 | 567 | 7.49 |
A | B | C |
---|---|---|
0.30916 | 0.29636 | 0.15131 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.134 | 0.320 | 0.000 |
C2 | 0.000 | 1.161 | 0.000 |
N3 | 1.157 | 0.477 | 0.000 |
C4 | 0.787 | -0.918 | 0.000 |
C5 | -0.627 | -1.011 | 0.000 |
H6 | -0.165 | 2.237 | 0.000 |
H7 | 1.530 | -1.713 | 0.000 |
H8 | -1.351 | -1.822 | 0.000 |
O1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4120 | 2.2969 | 2.2850 | 1.4241 | 2.1482 | 3.3518 | 2.1528 | C2 | 1.4120 | 1.3442 | 2.2225 | 2.2604 | 1.0884 | 3.2563 | 3.2746 | N3 | 2.2969 | 1.3442 | 1.4431 | 2.3233 | 2.2009 | 2.2219 | 3.4026 | C4 | 2.2850 | 2.2225 | 1.4431 | 1.4169 | 3.2948 | 1.0892 | 2.3212 | C5 | 1.4241 | 2.2604 | 2.3233 | 1.4169 | 3.2804 | 2.2691 | 1.0872 | H6 | 2.1482 | 1.0884 | 2.2009 | 3.2948 | 3.2804 | 4.2984 | 4.2286 | H7 | 3.3518 | 3.2563 | 2.2219 | 1.0892 | 2.2691 | 4.2984 | 2.8836 | H8 | 2.1528 | 3.2746 | 3.4026 | 2.3212 | 1.0872 | 4.2286 | 2.8836 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | N3 | 112.865 | O1 | C2 | H6 | 117.859 | |
O1 | C5 | C4 | 107.090 | O1 | C5 | H8 | 117.389 | |
C2 | O1 | C5 | 105.696 | C2 | N3 | C4 | 105.698 | |
N3 | C2 | H6 | 129.276 | N3 | C4 | C5 | 108.651 | |
N3 | C4 | H7 | 122.047 | C4 | C5 | H8 | 135.521 | |
C5 | C4 | H7 | 129.301 |
Electronic state