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 | -169.123000 |
Energy at 298.15K | -169.126765 |
HF Energy | -168.790532 |
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' | 3641 | 3515 | 43.42 | |||
2 | A' | 3282 | 3168 | 6.61 | |||
3 | A' | 3136 | 3027 | 6.24 | |||
4 | A' | 1580 | 1525 | 7.60 | |||
5 | A' | 1440 | 1390 | 4.93 | |||
6 | A' | 1276 | 1231 | 84.92 | |||
7 | A' | 1151 | 1111 | 6.35 | |||
8 | A' | 781 | 753 | 69.35 | |||
9 | A' | 481 | 464 | 11.32 | |||
10 | A" | 965 | 931 | 67.33 | |||
11 | A" | 773 | 746 | 3.26 | |||
12 | A" | 386 | 372 | 208.66 |
A | B | C |
---|---|---|
2.03936 | 0.36596 | 0.31028 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.180 | -0.001 | 0.000 |
N2 | 0.000 | 0.586 | 0.000 |
O3 | -1.066 | -0.467 | 0.000 |
H4 | 1.308 | -1.088 | 0.000 |
H5 | 2.042 | 0.668 | 0.000 |
H6 | -1.899 | 0.063 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3175 | 2.2935 | 1.0951 | 1.0910 | 3.0790 | N2 | 1.3175 | 1.4985 | 2.1246 | 2.0435 | 1.9696 | O3 | 2.2935 | 1.4985 | 2.4537 | 3.3085 | 0.9871 | H4 | 1.0951 | 2.1246 | 2.4537 | 1.9033 | 3.4070 | H5 | 1.0910 | 2.0435 | 3.3085 | 1.9033 | 3.9868 | H6 | 3.0790 | 1.9696 | 0.9871 | 3.4070 | 3.9868 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 108.896 | N2 | C1 | H4 | 123.174 | |
N2 | C1 | H5 | 115.768 | N2 | O3 | H6 | 102.873 | |
H4 | C1 | H5 | 121.059 |