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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -169.403983 |
Energy at 298.15K | -169.408425 |
HF Energy | -168.870229 |
Nuclear repulsion energy | 75.157998 |
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 | 3501 | 3274 | 1.75 | |||
2 | A | 3262 | 3050 | 22.27 | |||
3 | A | 3161 | 2957 | 24.15 | |||
4 | A | 1594 | 1491 | 2.24 | |||
5 | A | 1375 | 1286 | 19.57 | |||
6 | A | 1315 | 1230 | 31.71 | |||
7 | A | 1297 | 1213 | 10.69 | |||
8 | A | 1266 | 1184 | 1.98 | |||
9 | A | 1130 | 1057 | 10.92 | |||
10 | A | 1005 | 940 | 18.59 | |||
11 | A | 941 | 880 | 33.22 | |||
12 | A | 810 | 757 | 4.43 |
A | B | C |
---|---|---|
0.89284 | 0.82600 | 0.49314 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.697 | -0.316 | 0.016 |
N2 | -0.721 | -0.457 | -0.161 |
O3 | -0.057 | 0.853 | 0.022 |
H4 | 1.143 | -0.595 | 0.964 |
H5 | 1.299 | -0.492 | -0.865 |
H6 | -1.119 | -0.647 | 0.758 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4354 | 1.3906 | 1.0845 | 1.0823 | 1.9889 | N2 | 1.4354 | 1.4799 | 2.1819 | 2.1398 | 1.0192 | O3 | 1.3906 | 1.4799 | 2.1036 | 2.1068 | 1.9795 | H4 | 1.0845 | 2.1819 | 2.1036 | 1.8385 | 2.2724 | H5 | 1.0823 | 2.1398 | 2.1068 | 1.8385 | 2.9165 | H6 | 1.9889 | 1.0192 | 1.9795 | 2.2724 | 2.9165 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.954 | C1 | N2 | H6 | 107.019 | |
C1 | O3 | N2 | 59.914 | N2 | C1 | O3 | 63.132 | |
N2 | C1 | H4 | 119.304 | N2 | C1 | H5 | 115.691 | |
O3 | C1 | H4 | 115.848 | O3 | C1 | H5 | 116.296 | |
O3 | N2 | H6 | 103.211 | H4 | C1 | H5 | 116.094 |