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 | -169.447084 |
Energy at 298.15K | -169.450978 |
HF Energy | -168.905572 |
Nuclear repulsion energy |
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' | 3882 | 3705 | 72.85 | |||
2 | A' | 3288 | 3138 | 4.35 | |||
3 | A' | 3162 | 3017 | 4.39 | |||
4 | A' | 1731 | 1652 | 1.08 | |||
5 | A' | 1488 | 1420 | 11.24 | |||
6 | A' | 1379 | 1317 | 81.06 | |||
7 | A' | 1214 | 1158 | 7.55 | |||
8 | A' | 941 | 898 | 96.27 | |||
9 | A' | 543 | 518 | 5.97 | |||
10 | A" | 974 | 930 | 35.53 | |||
11 | A" | 796 | 760 | 4.10 | |||
12 | A" | 380 | 363 | 144.80 |
A | B | C |
---|---|---|
2.27191 | 0.39728 | 0.33815 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.136 | -0.028 | 0.000 |
N2 | 0.000 | 0.543 | 0.000 |
O3 | -1.031 | -0.410 | 0.000 |
H4 | 1.247 | -1.109 | 0.000 |
H5 | 2.003 | 0.616 | 0.000 |
H6 | -1.820 | 0.139 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2717 | 2.2000 | 1.0859 | 1.0805 | 2.9604 | N2 | 1.2717 | 1.4042 | 2.0700 | 2.0043 | 1.8641 | O3 | 2.2000 | 1.4042 | 2.3828 | 3.2026 | 0.9614 | H4 | 1.0859 | 2.0700 | 2.3828 | 1.8831 | 3.3112 | H5 | 1.0805 | 2.0043 | 3.2026 | 1.8831 | 3.8524 | H6 | 2.9604 | 1.8641 | 0.9614 | 3.3112 | 3.8524 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.506 | N2 | C1 | H4 | 122.615 | |
N2 | C1 | H5 | 116.651 | N2 | O3 | H6 | 102.382 | |
H4 | C1 | H5 | 120.735 |