Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -189.044434 |
Energy at 298.15K | |
HF Energy | -188.163997 |
Nuclear repulsion energy | 117.783726 |
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 | 3618 | 3462 | ||||
2 | A | 3528 | 3376 | ||||
3 | A | 3182 | 3045 | ||||
4 | A | 1766 | 1690 | ||||
5 | A | 1654 | 1582 | ||||
6 | A | 1339 | 1282 | ||||
7 | A | 1295 | 1239 | ||||
8 | A | 1042 | 997 | ||||
9 | A | 952 | 911 | ||||
10 | A | 836 | 800 | ||||
11 | A | 551 | 527 | ||||
12 | A | 314 | 300 | ||||
13 | A | 245 | 235 | ||||
14 | B | 3618 | 3462 | ||||
15 | B | 3526 | 3374 | ||||
16 | B | 3181 | 3044 | ||||
17 | B | 1661 | 1590 | ||||
18 | B | 1401 | 1341 | ||||
19 | B | 1186 | 1135 | ||||
20 | B | 1135 | 1086 | ||||
21 | B | 838 | 802 | ||||
22 | B | 769 | 735 | ||||
23 | B | 336 | 321 | ||||
24 | B | 243 | 232 |
A | B | C |
---|---|---|
1.44291 | 0.13295 | 0.12363 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.314 | 0.589 | 0.029 |
C2 | -0.314 | -0.589 | 0.029 |
N3 | -0.314 | 1.850 | -0.109 |
N4 | 0.314 | -1.850 | -0.109 |
H5 | 1.393 | 0.626 | 0.032 |
H6 | -1.393 | -0.626 | 0.032 |
H7 | -1.319 | 1.767 | -0.044 |
H8 | 1.319 | -1.767 | -0.044 |
H9 | -0.003 | 2.497 | 0.601 |
H10 | 0.003 | -2.497 | 0.601 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3352 | 1.4153 | 2.4427 | 1.0799 | 2.0957 | 2.0146 | 2.5622 | 2.0173 | 3.1544 | C2 | 1.3352 | 2.4427 | 1.4153 | 2.0957 | 1.0799 | 2.5622 | 2.0146 | 3.1544 | 2.0173 | N3 | 1.4153 | 2.4427 | 3.7524 | 2.1056 | 2.7043 | 1.0100 | 3.9686 | 1.0102 | 4.4161 | N4 | 2.4427 | 1.4153 | 3.7524 | 2.7043 | 2.1056 | 3.9686 | 1.0100 | 4.4161 | 1.0102 | H5 | 1.0799 | 2.0957 | 2.1056 | 2.7043 | 3.0551 | 2.9433 | 2.3951 | 2.4036 | 3.4658 | H6 | 2.0957 | 1.0799 | 2.7043 | 2.1056 | 3.0551 | 2.3951 | 2.9433 | 3.4658 | 2.4036 | H7 | 2.0146 | 2.5622 | 1.0100 | 3.9686 | 2.9433 | 2.3951 | 4.4094 | 1.6371 | 4.5108 | H8 | 2.5622 | 2.0146 | 3.9686 | 1.0100 | 2.3951 | 2.9433 | 4.4094 | 4.5108 | 1.6371 | H9 | 2.0173 | 3.1544 | 1.0102 | 4.4161 | 2.4036 | 3.4658 | 1.6371 | 4.5108 | 4.9948 | H10 | 3.1544 | 2.0173 | 4.4161 | 1.0102 | 3.4658 | 2.4036 | 4.5108 | 1.6371 | 4.9948 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.242 | C1 | C2 | H6 | 120.025 | |
C1 | N3 | H7 | 111.236 | C1 | N3 | H9 | 111.460 | |
C2 | C1 | N3 | 125.242 | C2 | C1 | H5 | 120.025 | |
C2 | N4 | H8 | 111.236 | C2 | N4 | H10 | 111.460 | |
N3 | C1 | H5 | 114.428 | N4 | C2 | H6 | 114.428 | |
H7 | N3 | H9 | 108.267 | H8 | N4 | H10 | 108.267 |