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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -95.609371 |
Energy at 298.15K | -95.615022 |
HF Energy | -95.240353 |
Nuclear repulsion energy | 41.802042 |
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' | 3514 | 3514 | 0.88 | |||
2 | A' | 3112 | 3112 | 28.64 | |||
3 | A' | 3017 | 3017 | 69.51 | |||
4 | A' | 1656 | 1656 | 20.27 | |||
5 | A' | 1498 | 1498 | 5.88 | |||
6 | A' | 1451 | 1451 | 2.63 | |||
7 | A' | 1171 | 1171 | 7.39 | |||
8 | A' | 1081 | 1081 | 12.15 | |||
9 | A' | 858 | 858 | 124.55 | |||
10 | A" | 3613 | 3613 | 3.00 | |||
11 | A" | 3154 | 3154 | 22.91 | |||
12 | A" | 1516 | 1516 | 3.64 | |||
13 | A" | 1343 | 1343 | 0.12 | |||
14 | A" | 971 | 971 | 0.02 | |||
15 | A" | 318 | 318 | 31.68 |
A | B | C |
---|---|---|
3.39995 | 0.75544 | 0.72721 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.052 | 0.705 | 0.000 |
N2 | 0.052 | -0.761 | 0.000 |
H3 | -0.949 | 1.179 | 0.000 |
H4 | 0.598 | 1.066 | 0.886 |
H5 | 0.598 | 1.066 | -0.886 |
H6 | -0.461 | -1.107 | -0.812 |
H7 | -0.461 | -1.107 | 0.812 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4663 | 1.1074 | 1.1016 | 1.1016 | 2.0511 | 2.0511 | N2 | 1.4663 | 2.1829 | 2.1030 | 2.1030 | 1.0209 | 1.0209 | H3 | 1.1074 | 2.1829 | 1.7863 | 1.7863 | 2.4744 | 2.4744 | H4 | 1.1016 | 2.1030 | 1.7863 | 1.7723 | 2.9544 | 2.4187 | H5 | 1.1016 | 2.1030 | 1.7863 | 1.7723 | 2.4187 | 2.9544 | H6 | 2.0511 | 1.0209 | 2.4744 | 2.9544 | 2.4187 | 1.6242 | H7 | 2.0511 | 1.0209 | 2.4744 | 2.4187 | 2.9544 | 1.6242 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.810 | C1 | N2 | H7 | 109.810 | |
N2 | C1 | H3 | 115.318 | N2 | C1 | H4 | 109.134 | |
N2 | C1 | H5 | 109.134 | H3 | C1 | H4 | 107.924 | |
H3 | C1 | H5 | 107.924 | H4 | C1 | H5 | 107.100 | |
H6 | N2 | H7 | 105.399 |