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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -188.788679 |
Energy at 298.15K | |
HF Energy | -188.093979 |
Nuclear repulsion energy | 122.016202 |
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 | 3175 | 3029 | 2.30 | |||
2 | A1 | 3051 | 2911 | 16.33 | |||
3 | A1 | 1673 | 1596 | 9.08 | |||
4 | A1 | 1499 | 1430 | 0.20 | |||
5 | A1 | 1438 | 1372 | 14.63 | |||
6 | A1 | 1117 | 1065 | 2.76 | |||
7 | A1 | 899 | 857 | 0.40 | |||
8 | A1 | 380 | 362 | 0.53 | |||
9 | A2 | 3122 | 2979 | 0.00 | |||
10 | A2 | 1506 | 1437 | 0.00 | |||
11 | A2 | 1089 | 1039 | 0.00 | |||
12 | A2 | 465 | 443 | 0.00 | |||
13 | A2 | 112i | 106i | 0.00 | |||
14 | B1 | 3122 | 2979 | 40.04 | |||
15 | B1 | 1531 | 1461 | 19.86 | |||
16 | B1 | 969 | 924 | 5.94 | |||
17 | B1 | 220 | 209 | 0.43 | |||
18 | B2 | 3173 | 3028 | 32.09 | |||
19 | B2 | 3047 | 2907 | 3.72 | |||
20 | B2 | 1488 | 1419 | 12.32 | |||
21 | B2 | 1416 | 1351 | 2.66 | |||
22 | B2 | 1196 | 1141 | 19.10 | |||
23 | B2 | 987 | 942 | 8.96 | |||
24 | B2 | 622 | 593 | 0.20 |
A | B | C |
---|---|---|
0.53849 | 0.22590 | 0.16938 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.622 | -0.787 |
N2 | 0.000 | -0.622 | -0.787 |
C3 | 0.000 | 1.352 | 0.507 |
C4 | 0.000 | -1.352 | 0.507 |
H5 | 0.000 | 2.417 | 0.274 |
H6 | 0.000 | -2.417 | 0.274 |
H7 | -0.891 | 1.108 | 1.098 |
H8 | 0.891 | 1.108 | 1.098 |
H9 | 0.891 | -1.108 | 1.098 |
H10 | -0.891 | -1.108 | 1.098 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2443 | 1.4852 | 2.3601 | 2.0854 | 3.2194 | 2.1408 | 2.1408 | 2.7093 | 2.7093 | N2 | 1.2443 | 2.3601 | 1.4852 | 3.2194 | 2.0854 | 2.7093 | 2.7093 | 2.1408 | 2.1408 | C3 | 1.4852 | 2.3601 | 2.7035 | 1.0905 | 3.7762 | 1.0969 | 1.0969 | 2.6822 | 2.6822 | C4 | 2.3601 | 1.4852 | 2.7035 | 3.7762 | 1.0905 | 2.6822 | 2.6822 | 1.0969 | 1.0969 | H5 | 2.0854 | 3.2194 | 1.0905 | 3.7762 | 4.8346 | 1.7852 | 1.7852 | 3.7283 | 3.7283 | H6 | 3.2194 | 2.0854 | 3.7762 | 1.0905 | 4.8346 | 3.7283 | 3.7283 | 1.7852 | 1.7852 | H7 | 2.1408 | 2.7093 | 1.0969 | 2.6822 | 1.7852 | 3.7283 | 1.7825 | 2.8439 | 2.2160 | H8 | 2.1408 | 2.7093 | 1.0969 | 2.6822 | 1.7852 | 3.7283 | 1.7825 | 2.2160 | 2.8439 | H9 | 2.7093 | 2.1408 | 2.6822 | 1.0969 | 3.7283 | 1.7852 | 2.8439 | 2.2160 | 1.7825 | H10 | 2.7093 | 2.1408 | 2.6822 | 1.0969 | 3.7283 | 1.7852 | 2.2160 | 2.8439 | 1.7825 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.423 | N1 | C3 | H5 | 107.126 | |
N1 | C3 | H7 | 111.118 | N1 | C3 | H8 | 111.118 | |
N2 | N1 | C3 | 119.423 | N2 | C4 | H6 | 107.126 | |
N2 | C4 | H9 | 111.118 | N2 | C4 | H10 | 111.118 | |
H5 | C3 | H7 | 109.386 | H5 | C3 | H8 | 109.386 | |
H6 | C4 | H9 | 109.386 | H6 | C4 | H10 | 109.386 | |
H7 | C3 | H8 | 108.674 | H9 | C4 | H10 | 108.674 |