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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.093559 |
Energy at 298.15K | -96.100731 |
HF Energy | -95.698693 |
Nuclear repulsion energy | 47.399903 |
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 | 3097 | 2958 | 46.83 | |||
2 | A1 | 2843 | 2715 | 28.15 | |||
3 | A1 | 1403 | 1340 | 74.19 | |||
4 | A1 | 1295 | 1237 | 196.80 | |||
5 | A1 | 960 | 917 | 49.67 | |||
6 | A2 | 310 | 296 | 0.00 | |||
7 | E | 3199 | 3055 | 5.96 | |||
7 | E | 3199 | 3055 | 5.96 | |||
8 | E | 2511 | 2399 | 2600.50 | |||
8 | E | 2511 | 2399 | 2600.51 | |||
9 | E | 1510 | 1442 | 3.03 | |||
9 | E | 1510 | 1442 | 3.03 | |||
10 | E | 1394 | 1331 | 1.91 | |||
10 | E | 1394 | 1331 | 1.91 | |||
11 | E | 1237 | 1182 | 46.70 | |||
11 | E | 1237 | 1182 | 46.70 | |||
12 | E | 883 | 843 | 86.08 | |||
12 | E | 883 | 843 | 86.08 |
A | B | C |
---|---|---|
2.69906 | 0.67230 | 0.67230 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.796 |
N2 | 0.000 | 0.000 | 0.705 |
H3 | 0.000 | -1.038 | -1.131 |
H4 | -0.899 | 0.519 | -1.131 |
H5 | 0.899 | 0.519 | -1.131 |
H6 | 0.000 | 0.994 | 1.078 |
H7 | -0.861 | -0.497 | 1.078 |
H8 | 0.861 | -0.497 | 1.078 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5013 | 1.0906 | 1.0906 | 1.0906 | 2.1214 | 2.1214 | 2.1214 | N2 | 1.5013 | 2.1096 | 2.1096 | 2.1096 | 1.0619 | 1.0619 | 1.0619 | H3 | 1.0906 | 2.1096 | 1.7975 | 1.7975 | 3.0018 | 2.4320 | 2.4320 | H4 | 1.0906 | 2.1096 | 1.7975 | 1.7975 | 2.4320 | 2.4320 | 3.0018 | H5 | 1.0906 | 2.1096 | 1.7975 | 1.7975 | 2.4320 | 3.0018 | 2.4320 | H6 | 2.1214 | 1.0619 | 3.0018 | 2.4320 | 2.4320 | 1.7223 | 1.7223 | H7 | 2.1214 | 1.0619 | 2.4320 | 2.4320 | 3.0018 | 1.7223 | 1.7223 | H8 | 2.1214 | 1.0619 | 2.4320 | 3.0018 | 2.4320 | 1.7223 | 1.7223 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.543 | C1 | N2 | H7 | 110.543 | |
C1 | N2 | H8 | 110.543 | N2 | C1 | H3 | 107.909 | |
N2 | C1 | H4 | 107.909 | N2 | C1 | H5 | 107.909 | |
H3 | C1 | H4 | 110.987 | H3 | C1 | H5 | 110.987 | |
H4 | C1 | H5 | 110.987 | H6 | N2 | H7 | 108.379 | |
H6 | N2 | H8 | 108.379 | H7 | N2 | H8 | 108.379 |