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 | -209.667838 |
Energy at 298.15K | |
HF Energy | -208.875402 |
Nuclear repulsion energy | 160.565844 |
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 | 3690 | 3551 | ||||
2 | A1 | 3289 | 3166 | ||||
3 | A1 | 3267 | 3145 | ||||
4 | A1 | 1510 | 1454 | ||||
5 | A1 | 1423 | 1370 | ||||
6 | A1 | 1166 | 1122 | ||||
7 | A1 | 1099 | 1058 | ||||
8 | A1 | 1038 | 999 | ||||
9 | A1 | 893 | 859 | ||||
10 | A2 | 670 | 645 | ||||
11 | A2 | 543 | 523 | ||||
12 | A2 | 370i | 356i | ||||
13 | B1 | 695 | 669 | ||||
14 | B1 | 644 | 620 | ||||
15 | B1 | 554 | 533 | ||||
16 | B1 | 110i | 106i | ||||
17 | B2 | 3283 | 3160 | ||||
18 | B2 | 3256 | 3134 | ||||
19 | B2 | 1578 | 1519 | ||||
20 | B2 | 1466 | 1411 | ||||
21 | B2 | 1318 | 1269 | ||||
22 | B2 | 1167 | 1124 | ||||
23 | B2 | 1072 | 1032 | ||||
24 | B2 | 873 | 840 |
A | B | C |
---|---|---|
0.30394 | 0.29963 | 0.15088 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.125 |
H2 | 0.000 | 0.000 | 2.131 |
C3 | 0.000 | 1.127 | 0.332 |
C4 | 0.000 | -1.127 | 0.332 |
C5 | 0.000 | 0.715 | -0.985 |
C6 | 0.000 | -0.715 | -0.985 |
H7 | 0.000 | 2.114 | 0.766 |
H8 | 0.000 | -2.114 | 0.766 |
H9 | 0.000 | 1.362 | -1.849 |
H10 | 0.000 | -1.362 | -1.849 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0063 | 1.3777 | 1.3777 | 2.2269 | 2.2269 | 2.1441 | 2.1441 | 3.2700 | 3.2700 | H2 | 1.0063 | 2.1229 | 2.1229 | 3.1964 | 3.1964 | 2.5163 | 2.5163 | 4.2059 | 4.2059 | C3 | 1.3777 | 2.1229 | 2.2534 | 1.3793 | 2.2633 | 1.0785 | 3.2696 | 2.1928 | 3.3083 | C4 | 1.3777 | 2.1229 | 2.2534 | 2.2633 | 1.3793 | 3.2696 | 1.0785 | 3.3083 | 2.1928 | C5 | 2.2269 | 3.1964 | 1.3793 | 2.2633 | 1.4291 | 2.2411 | 3.3263 | 1.0794 | 2.2487 | C6 | 2.2269 | 3.1964 | 2.2633 | 1.3793 | 1.4291 | 3.3263 | 2.2411 | 2.2487 | 1.0794 | H7 | 2.1441 | 2.5163 | 1.0785 | 3.2696 | 2.2411 | 3.3263 | 4.2278 | 2.7205 | 4.3491 | H8 | 2.1441 | 2.5163 | 3.2696 | 1.0785 | 3.3263 | 2.2411 | 4.2278 | 4.3491 | 2.7205 | H9 | 3.2700 | 4.2059 | 2.1928 | 3.3083 | 1.0794 | 2.2487 | 2.7205 | 4.3491 | 2.7233 | H10 | 3.2700 | 4.2059 | 3.3083 | 2.1928 | 2.2487 | 1.0794 | 4.3491 | 2.7205 | 2.7233 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 107.749 | N1 | C3 | H7 | 121.119 | |
N1 | C4 | C6 | 107.749 | N1 | C4 | H8 | 121.119 | |
H2 | N1 | C3 | 125.136 | H2 | N1 | C4 | 125.136 | |
C3 | N1 | C4 | 109.728 | C3 | C5 | C6 | 107.387 | |
C3 | C5 | H9 | 125.777 | C4 | C6 | C5 | 107.387 | |
C4 | C6 | H10 | 125.777 | C5 | C3 | H7 | 131.132 | |
C5 | C6 | H10 | 126.836 | C6 | C4 | H8 | 131.132 | |
C6 | C5 | H9 | 126.836 |