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 | -187.618620 |
Energy at 298.15K | -187.623441 |
HF Energy | -186.973839 |
Nuclear repulsion energy | 102.541718 |
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' | 3541 | 3541 | 3.68 | |||
2 | A' | 3113 | 3113 | 9.75 | |||
3 | A' | 2390 | 2390 | 0.45 | |||
4 | A' | 1676 | 1676 | 23.09 | |||
5 | A' | 1475 | 1475 | 4.85 | |||
6 | A' | 1368 | 1368 | 15.25 | |||
7 | A' | 1134 | 1134 | 12.07 | |||
8 | A' | 957 | 957 | 109.17 | |||
9 | A' | 854 | 854 | 56.53 | |||
10 | A' | 569 | 569 | 9.34 | |||
11 | A' | 215 | 215 | 13.66 | |||
12 | A" | 3626 | 3626 | 7.26 | |||
13 | A" | 3161 | 3161 | 3.10 | |||
14 | A" | 1396 | 1396 | 0.03 | |||
15 | A" | 1203 | 1203 | 0.02 | |||
16 | A" | 898 | 898 | 0.17 | |||
17 | A" | 386 | 386 | 7.57 | |||
18 | A" | 265 | 265 | 51.62 |
A | B | C |
---|---|---|
1.00561 | 0.15625 | 0.14188 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.460 | 0.734 | 0.000 |
C2 | 0.000 | 0.834 | 0.000 |
C3 | 0.723 | -0.471 | 0.000 |
N4 | 1.255 | -1.507 | 0.000 |
H5 | -1.775 | 0.213 | 0.815 |
H6 | -1.775 | 0.213 | -0.815 |
H7 | 0.323 | 1.401 | 0.885 |
H8 | 0.323 | 1.401 | -0.885 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4637 | 2.4943 | 3.5206 | 1.0179 | 1.0179 | 2.0992 | 2.0992 | C2 | 1.4637 | 1.4921 | 2.6559 | 2.0498 | 2.0498 | 1.0992 | 1.0992 | C3 | 2.4943 | 1.4921 | 1.1642 | 2.7156 | 2.7156 | 2.1086 | 2.1086 | N4 | 3.5206 | 2.6559 | 1.1642 | 3.5780 | 3.5780 | 3.1788 | 3.1788 | H5 | 1.0179 | 2.0498 | 2.7156 | 3.5780 | 1.6309 | 2.4121 | 2.9502 | H6 | 1.0179 | 2.0498 | 2.7156 | 3.5780 | 1.6309 | 2.9502 | 2.4121 | H7 | 2.0992 | 1.0992 | 2.1086 | 3.1788 | 2.4121 | 2.9502 | 1.7693 | H8 | 2.0992 | 1.0992 | 2.1086 | 3.1788 | 2.9502 | 2.4121 | 1.7693 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.097 | N1 | C2 | H7 | 109.165 | |
N1 | C2 | H8 | 109.165 | C2 | N1 | H5 | 110.085 | |
C2 | N1 | H6 | 110.085 | C2 | C3 | N4 | 178.165 | |
C3 | C2 | H7 | 107.967 | C3 | C2 | H8 | 107.967 | |
H5 | N1 | H6 | 106.465 | H7 | C2 | H8 | 107.194 |