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 | -150.934773 |
Energy at 298.15K | -150.942748 |
HF Energy | -150.309171 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 83.291445 |
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 | 3520 | 3354 | 0.03 | |||
2 | A1 | 3101 | 2955 | 26.49 | |||
3 | A1 | 1660 | 1582 | 43.90 | |||
4 | A1 | 1509 | 1438 | 0.18 | |||
5 | A1 | 1102 | 1050 | 35.83 | |||
6 | A1 | 846 | 806 | 3.16 | |||
7 | A1 | 455 | 434 | 2.18 | |||
8 | A2 | 3621 | 3451 | 0.00 | |||
9 | A2 | 1408 | 1342 | 0.00 | |||
10 | A2 | 1073 | 1022 | 0.00 | |||
11 | A2 | 257 | 245 | 0.00 | |||
12 | B1 | 3618 | 3448 | 8.80 | |||
13 | B1 | 3158 | 3009 | 17.58 | |||
14 | B1 | 1371 | 1306 | 0.51 | |||
15 | B1 | 851 | 811 | 0.62 | |||
16 | B1 | 377 | 359 | 81.88 | |||
17 | B2 | 3521 | 3355 | 4.41 | |||
18 | B2 | 1649 | 1571 | 6.73 | |||
19 | B2 | 1393 | 1328 | 16.88 | |||
20 | B2 | 1099 | 1047 | 85.77 | |||
21 | B2 | 781 | 744 | 371.72 |
A | B | C |
---|---|---|
1.18689 | 0.30344 | 0.27499 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.553 |
N2 | 0.000 | 1.257 | -0.184 |
N3 | 0.000 | -1.257 | -0.184 |
H4 | 0.878 | 0.000 | 1.198 |
H5 | -0.878 | 0.000 | 1.198 |
H6 | 0.815 | 1.322 | -0.783 |
H7 | -0.815 | 1.322 | -0.783 |
H8 | -0.815 | -1.322 | -0.783 |
H9 | 0.815 | -1.322 | -0.783 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4578 | 1.4578 | 1.0889 | 1.0889 | 2.0484 | 2.0484 | 2.0484 | 2.0484 | N2 | 1.4578 | 2.5150 | 2.0643 | 2.0643 | 1.0131 | 1.0131 | 2.7703 | 2.7703 | N3 | 1.4578 | 2.5150 | 2.0643 | 2.0643 | 2.7703 | 2.7703 | 1.0131 | 1.0131 | H4 | 1.0889 | 2.0643 | 2.0643 | 1.7551 | 2.3821 | 2.9213 | 2.9213 | 2.3821 | H5 | 1.0889 | 2.0643 | 2.0643 | 1.7551 | 2.9213 | 2.3821 | 2.3821 | 2.9213 | H6 | 2.0484 | 1.0131 | 2.7703 | 2.3821 | 2.9213 | 1.6294 | 3.1053 | 2.6435 | H7 | 2.0484 | 1.0131 | 2.7703 | 2.9213 | 2.3821 | 1.6294 | 2.6435 | 3.1053 | H8 | 2.0484 | 2.7703 | 1.0131 | 2.9213 | 2.3821 | 3.1053 | 2.6435 | 1.6294 | H9 | 2.0484 | 2.7703 | 1.0131 | 2.3821 | 2.9213 | 2.6435 | 3.1053 | 1.6294 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.713 | C1 | N2 | H7 | 110.713 | |
C1 | N3 | H8 | 110.713 | C1 | N3 | H9 | 110.713 | |
N2 | C1 | N3 | 119.217 | N2 | C1 | H4 | 107.427 | |
N2 | C1 | H5 | 107.427 | N3 | C1 | H4 | 107.427 | |
N3 | C1 | H5 | 107.427 | H4 | C1 | H5 | 107.404 | |
H6 | N2 | H7 | 107.067 | H8 | N3 | H9 | 107.067 |