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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -168.188128 |
Energy at 298.15K | -168.192419 |
HF Energy | -167.844598 |
Nuclear repulsion energy | 70.915592 |
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 | 3287 | 3138 | 26.99 | |||
2 | A | 3246 | 3100 | 1.30 | |||
3 | A | 3168 | 3025 | 10.74 | |||
4 | A | 1617 | 1544 | 1.15 | |||
5 | A | 1372 | 1310 | 22.53 | |||
6 | A | 1226 | 1171 | 14.84 | |||
7 | A | 1191 | 1137 | 12.43 | |||
8 | A | 1077 | 1028 | 4.41 | |||
9 | A | 1051 | 1003 | 18.39 | |||
10 | A | 962 | 918 | 18.61 | |||
11 | A | 761 | 726 | 9.68 | |||
12 | A | 703 | 671 | 1.89 |
A | B | C |
---|---|---|
0.80538 | 0.72232 | 0.43192 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.680 | -0.433 | 0.019 |
N2 | -0.818 | -0.414 | -0.157 |
O3 | 0.068 | 0.931 | 0.011 |
H4 | 1.103 | -0.752 | 0.967 |
H5 | 1.224 | -0.713 | -0.873 |
H6 | -1.225 | -0.480 | 0.800 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5089 | 1.4947 | 1.0854 | 1.0816 | 2.0591 | N2 | 1.5089 | 1.6195 | 2.2510 | 2.1851 | 1.0413 | O3 | 1.4947 | 1.6195 | 2.1940 | 2.1953 | 2.0697 | H4 | 1.0854 | 2.2510 | 2.1940 | 1.8438 | 2.3493 | H5 | 1.0816 | 2.1851 | 2.1953 | 1.8438 | 2.9748 | H6 | 2.0591 | 1.0413 | 2.0697 | 2.3493 | 2.9748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.948 | C1 | N2 | H6 | 106.241 | |
C1 | O3 | N2 | 57.794 | N2 | C1 | O3 | 65.258 | |
N2 | C1 | H4 | 119.485 | N2 | C1 | H5 | 114.012 | |
O3 | C1 | H4 | 115.587 | O3 | C1 | H5 | 115.960 | |
O3 | N2 | H6 | 99.840 | H4 | C1 | H5 | 116.603 |