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 Os out of place | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.382194 |
Energy at 298.15K | |
HF Energy | -243.681872 |
Nuclear repulsion energy | 125.543555 |
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' | 3247 | 3053 | 1.38 | |||
2 | A' | 3140 | 2953 | 1.26 | |||
3 | A' | 1539 | 1447 | 87.55 | |||
4 | A' | 1487 | 1399 | 12.84 | |||
5 | A' | 1427 | 1342 | 1.62 | |||
6 | A' | 1150 | 1082 | 1.12 | |||
7 | A' | 995 | 935 | 10.34 | |||
8 | A' | 706 | 663 | 30.49 | |||
9 | A' | 631 | 593 | 6.49 | |||
10 | A" | 3278 | 3082 | 0.21 | |||
11 | A" | 1834 | 1724 | 307.67 | |||
12 | A" | 1476 | 1388 | 24.07 | |||
13 | A" | 1128 | 1061 | 10.46 | |||
14 | A" | 499 | 469 | 0.69 | |||
15 | A" | 40 | 37 | 0.00 |
A | B | C |
---|---|---|
0.41472 | 0.35568 | 0.19881 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.001 | -1.314 | 0.000 |
N2 | -0.013 | 0.175 | 0.000 |
H3 | 1.055 | -1.625 | 0.000 |
H4 | -0.498 | -1.658 | 0.912 |
H5 | -0.498 | -1.658 | -0.912 |
O6 | 0.001 | 0.725 | -1.081 |
O7 | 0.001 | 0.725 | 1.081 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4891 | 1.0989 | 1.0951 | 1.0951 | 2.3074 | 2.3074 | N2 | 1.4891 | 2.0934 | 2.1045 | 2.1045 | 1.2124 | 1.2124 | H3 | 1.0989 | 2.0934 | 1.8016 | 1.8016 | 2.7932 | 2.7932 | H4 | 1.0951 | 2.1045 | 1.8016 | 1.8230 | 3.1462 | 2.4411 | H5 | 1.0951 | 2.1045 | 1.8016 | 1.8230 | 2.4411 | 3.1462 | O6 | 2.3074 | 1.2124 | 2.7932 | 3.1462 | 2.4411 | 2.1610 | O7 | 2.3074 | 1.2124 | 2.7932 | 2.4411 | 3.1462 | 2.1610 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 116.957 | C1 | N2 | O7 | 116.957 | |
N2 | C1 | H3 | 107.011 | N2 | C1 | H4 | 108.075 | |
N2 | C1 | H5 | 108.075 | H3 | C1 | H4 | 110.394 | |
H3 | C1 | H5 | 110.394 | H4 | C1 | H5 | 112.674 | |
O6 | N2 | O7 | 126.050 |