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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.075150 |
Energy at 298.15K | -96.082140 |
HF Energy | -95.648772 |
Nuclear repulsion energy | 47.207901 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3127 | 2962 | 28.15 | |||
2 | A1 | 2590 | 2453 | 62.46 | |||
3 | A1 | 1362 | 1290 | 89.15 | |||
4 | A1 | 1149 | 1089 | 19.44 | |||
5 | A1 | 884 | 837 | 37.70 | |||
6 | A2 | 291 | 276 | 0.00 | |||
7 | E | 3230 | 3060 | 8.73 | |||
7 | E | 3230 | 3060 | 8.71 | |||
8 | E | 2035 | 1927 | 1663.16 | |||
8 | E | 2035 | 1927 | 1663.20 | |||
9 | E | 1513 | 1433 | 12.73 | |||
9 | E | 1513 | 1433 | 12.72 | |||
10 | E | 1244 | 1179 | 3.75 | |||
10 | E | 1244 | 1179 | 3.77 | |||
11 | E | 917 | 869 | 451.88 | |||
11 | E | 917 | 869 | 451.93 | |||
12 | E | 871 | 825 | 25.62 | |||
12 | E | 871 | 825 | 25.64 |
A | B | C |
---|---|---|
2.62191 | 0.67444 | 0.67444 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.792 |
N2 | 0.000 | 0.000 | 0.709 |
H3 | 0.000 | -1.035 | -1.127 |
H4 | -0.896 | 0.518 | -1.127 |
H5 | 0.896 | 0.518 | -1.127 |
H6 | 0.000 | 1.027 | 1.057 |
H7 | -0.890 | -0.514 | 1.057 |
H8 | 0.890 | -0.514 | 1.057 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5010 | 1.0878 | 1.0878 | 1.0878 | 2.1149 | 2.1149 | 2.1149 | N2 | 1.5010 | 2.1076 | 2.1076 | 2.1076 | 1.0845 | 1.0845 | 1.0845 | H3 | 1.0878 | 2.1076 | 1.7927 | 1.7927 | 3.0034 | 2.4147 | 2.4147 | H4 | 1.0878 | 2.1076 | 1.7927 | 1.7927 | 2.4147 | 2.4147 | 3.0034 | H5 | 1.0878 | 2.1076 | 1.7927 | 1.7927 | 2.4147 | 3.0034 | 2.4147 | H6 | 2.1149 | 1.0845 | 3.0034 | 2.4147 | 2.4147 | 1.7793 | 1.7793 | H7 | 2.1149 | 1.0845 | 2.4147 | 2.4147 | 3.0034 | 1.7793 | 1.7793 | H8 | 2.1149 | 1.0845 | 2.4147 | 3.0034 | 2.4147 | 1.7793 | 1.7793 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 108.694 | C1 | N2 | H7 | 108.694 | |
C1 | N2 | H8 | 108.694 | N2 | C1 | H3 | 107.929 | |
N2 | C1 | H4 | 107.929 | N2 | C1 | H5 | 107.929 | |
H3 | C1 | H4 | 110.968 | H3 | C1 | H5 | 110.968 | |
H4 | C1 | H5 | 110.968 | H6 | N2 | H7 | 110.237 | |
H6 | N2 | H8 | 110.237 | H7 | N2 | H8 | 110.237 |