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 | -245.445419 |
Energy at 298.15K | -245.449997 |
HF Energy | -244.661577 |
Nuclear repulsion energy | 161.884269 |
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' | 3345 | 3242 | 0.41 | |||
2 | A' | 3328 | 3226 | 1.21 | |||
3 | A' | 3312 | 3210 | 2.13 | |||
4 | A' | 1540 | 1493 | 3.20 | |||
5 | A' | 1500 | 1454 | 35.39 | |||
6 | A' | 1348 | 1307 | 3.54 | |||
7 | A' | 1259 | 1220 | 0.73 | |||
8 | A' | 1168 | 1133 | 31.76 | |||
9 | A' | 1135 | 1100 | 4.41 | |||
10 | A' | 1099 | 1065 | 4.17 | |||
11 | A' | 1071 | 1038 | 40.07 | |||
12 | A' | 907 | 879 | 27.67 | |||
13 | A' | 899 | 871 | 4.00 | |||
14 | A" | 842 | 816 | 4.86 | |||
15 | A" | 809 | 784 | 36.56 | |||
16 | A" | 740 | 717 | 28.97 | |||
17 | A" | 659 | 638 | 22.19 | |||
18 | A" | 617 | 598 | 2.65 |
A | B | C |
---|---|---|
0.33281 | 0.31572 | 0.16202 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.112 | 0.315 | 0.000 |
C2 | 0.000 | 1.107 | 0.000 |
N3 | 1.139 | 0.460 | 0.000 |
C4 | 0.763 | -0.884 | 0.000 |
C5 | -0.608 | -0.966 | 0.000 |
H6 | -0.169 | 2.179 | 0.000 |
H7 | 1.496 | -1.686 | 0.000 |
H8 | -1.332 | -1.773 | 0.000 |
O1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.3656 | 2.2560 | 2.2260 | 1.3758 | 2.0900 | 3.2873 | 2.0995 | C2 | 1.3656 | 1.3096 | 2.1323 | 2.1596 | 1.0858 | 3.1685 | 3.1734 | N3 | 2.2560 | 1.3096 | 1.3961 | 2.2551 | 2.1598 | 2.1762 | 3.3312 | C4 | 2.2260 | 2.1323 | 1.3961 | 1.3738 | 3.2022 | 1.0863 | 2.2765 | C5 | 1.3758 | 2.1596 | 2.2551 | 1.3738 | 3.1754 | 2.2241 | 1.0850 | H6 | 2.0900 | 1.0858 | 2.1598 | 3.2022 | 3.1754 | 4.2089 | 4.1205 | H7 | 3.2873 | 3.1685 | 2.1762 | 1.0863 | 2.2241 | 4.2089 | 2.8295 | H8 | 2.0995 | 3.1734 | 3.3312 | 2.2765 | 1.0850 | 4.1205 | 2.8295 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | N3 | 114.968 | O1 | C2 | H6 | 116.524 | |
O1 | C5 | C4 | 108.108 | O1 | C5 | H8 | 116.629 | |
C2 | O1 | C5 | 103.958 | C2 | N3 | C4 | 103.967 | |
N3 | C2 | H6 | 128.508 | N3 | C4 | C5 | 109.000 | |
N3 | C4 | H7 | 121.988 | C4 | C5 | H8 | 135.263 | |
C5 | C4 | H7 | 129.012 |