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 | -202.090844 |
Energy at 298.15K | -202.095441 |
HF Energy | -201.688629 |
Nuclear repulsion energy | 106.311888 |
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' | 3231 | 3041 | 10.34 | |||
2 | A' | 3111 | 2928 | 29.45 | |||
3 | A' | 2105 | 1981 | 370.49 | |||
4 | A' | 1611 | 1516 | 14.44 | |||
5 | A' | 1529 | 1440 | 17.96 | |||
6 | A' | 1194 | 1124 | 103.00 | |||
7 | A' | 1169 | 1101 | 64.55 | |||
8 | A' | 838 | 789 | 13.30 | |||
9 | A' | 665 | 626 | 11.52 | |||
10 | A' | 254 | 239 | 6.51 | |||
11 | A" | 3169 | 2983 | 31.17 | |||
12 | A" | 1609 | 1515 | 7.61 | |||
13 | A" | 1145 | 1078 | 0.05 | |||
14 | A" | 524 | 493 | 10.76 | |||
15 | A" | 131 | 123 | 1.49 |
A | B | C |
---|---|---|
1.42624 | 0.17294 | 0.15890 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.119 | -1.591 | 0.000 |
N2 | 0.709 | -0.323 | 0.000 |
N3 | 0.000 | 0.734 | 0.000 |
N4 | -0.481 | 1.772 | 0.000 |
H5 | 0.604 | -2.402 | 0.000 |
H6 | -0.744 | -1.664 | 0.892 |
H7 | -0.744 | -1.664 | -0.892 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5141 | 2.3287 | 3.3823 | 1.0866 | 1.0921 | 1.0921 | N2 | 1.5141 | 1.2731 | 2.4089 | 2.0818 | 2.1689 | 2.1689 | N3 | 2.3287 | 1.2731 | 1.1432 | 3.1945 | 2.6649 | 2.6649 | N4 | 3.3823 | 2.4089 | 1.1432 | 4.3127 | 3.5592 | 3.5592 | H5 | 1.0866 | 2.0818 | 3.1945 | 4.3127 | 1.7777 | 1.7777 | H6 | 1.0921 | 2.1689 | 2.6649 | 3.5592 | 1.7777 | 1.7847 | H7 | 1.0921 | 2.1689 | 2.6649 | 3.5592 | 1.7777 | 1.7847 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 113.052 | N2 | C1 | H5 | 105.161 | |
N2 | C1 | H6 | 111.628 | N2 | C1 | H7 | 111.628 | |
N2 | N3 | N4 | 171.033 | H5 | C1 | H6 | 109.361 | |
H5 | C1 | H7 | 109.361 | H6 | C1 | H7 | 109.585 |