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 | -188.792158 |
Energy at 298.15K | -188.799479 |
HF Energy | -188.072643 |
Nuclear repulsion energy | 121.088462 |
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 | 3149 | 3079 | ||||
2 | A1 | 3009 | 2942 | ||||
3 | A1 | 1579 | 1544 | ||||
4 | A1 | 1454 | 1422 | ||||
5 | A1 | 1382 | 1351 | ||||
6 | A1 | 1082 | 1058 | ||||
7 | A1 | 872 | 853 | ||||
8 | A1 | 378 | 369 | ||||
9 | A2 | 3089 | 3020 | ||||
10 | A2 | 1467 | 1434 | ||||
11 | A2 | 1065 | 1041 | ||||
12 | A2 | 450 | 440 | ||||
13 | A2 | 21 | 21 | ||||
14 | B1 | 3085 | 3016 | ||||
15 | B1 | 1493 | 1460 | ||||
16 | B1 | 933 | 913 | ||||
17 | B1 | 237 | 232 | ||||
18 | B2 | 3148 | 3078 | ||||
19 | B2 | 3008 | 2941 | ||||
20 | B2 | 1441 | 1409 | ||||
21 | B2 | 1362 | 1332 | ||||
22 | B2 | 1164 | 1138 | ||||
23 | B2 | 959 | 938 | ||||
24 | B2 | 608 | 594 |
A | B | C |
---|---|---|
0.52731 | 0.22412 | 0.16746 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.631 | 0.796 |
N2 | 0.000 | -0.631 | 0.796 |
C3 | 0.000 | 1.354 | -0.512 |
C4 | 0.000 | -1.354 | -0.512 |
H5 | 0.000 | 2.431 | -0.289 |
H6 | 0.000 | -2.431 | -0.289 |
H7 | 0.899 | 1.100 | -1.105 |
H8 | -0.899 | 1.100 | -1.105 |
H9 | -0.899 | -1.100 | -1.105 |
H10 | 0.899 | -1.100 | -1.105 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2625 | 1.4947 | 2.3776 | 2.1012 | 3.2485 | 2.1546 | 2.1546 | 2.7241 | 2.7241 | N2 | 1.2625 | 2.3776 | 1.4947 | 3.2485 | 2.1012 | 2.7241 | 2.7241 | 2.1546 | 2.1546 | C3 | 1.4947 | 2.3776 | 2.7082 | 1.0997 | 3.7916 | 1.1066 | 1.1066 | 2.6803 | 2.6803 | C4 | 2.3776 | 1.4947 | 2.7082 | 3.7916 | 1.0997 | 2.6803 | 2.6803 | 1.1066 | 1.1066 | H5 | 2.1012 | 3.2485 | 1.0997 | 3.7916 | 4.8617 | 1.8016 | 1.8016 | 3.7341 | 3.7341 | H6 | 3.2485 | 2.1012 | 3.7916 | 1.0997 | 4.8617 | 3.7341 | 3.7341 | 1.8016 | 1.8016 | H7 | 2.1546 | 2.7241 | 1.1066 | 2.6803 | 1.8016 | 3.7341 | 1.7986 | 2.8420 | 2.2004 | H8 | 2.1546 | 2.7241 | 1.1066 | 2.6803 | 1.8016 | 3.7341 | 1.7986 | 2.2004 | 2.8420 | H9 | 2.7241 | 2.1546 | 2.6803 | 1.1066 | 3.7341 | 1.8016 | 2.8420 | 2.2004 | 1.7986 | H10 | 2.7241 | 2.1546 | 2.6803 | 1.1066 | 3.7341 | 1.8016 | 2.2004 | 2.8420 | 1.7986 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 118.923 | N1 | C3 | H5 | 107.195 | |
N1 | C3 | H7 | 110.970 | N1 | C3 | H8 | 110.970 | |
N2 | N1 | C3 | 118.923 | N2 | C4 | H6 | 107.195 | |
N2 | C4 | H9 | 110.970 | N2 | C4 | H10 | 110.970 | |
H5 | C3 | H7 | 109.483 | H5 | C3 | H8 | 109.483 | |
H6 | C4 | H9 | 109.483 | H6 | C4 | H10 | 109.483 | |
H7 | C3 | H8 | 108.716 | H9 | C4 | H10 | 108.716 |