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 | -187.462074 |
Energy at 298.15K | |
HF Energy | -187.032497 |
Nuclear repulsion energy | 115.910291 |
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 | 3516 | 3380 | 0.05 | |||
2 | A | 3413 | 3281 | 0.16 | |||
3 | A | 3126 | 3005 | 0.04 | |||
4 | A | 1741 | 1673 | 13.97 | |||
5 | A | 1713 | 1647 | 6.53 | |||
6 | A | 1363 | 1310 | 1.48 | |||
7 | A | 1287 | 1237 | 0.75 | |||
8 | A | 1034 | 994 | 4.95 | |||
9 | A | 947 | 910 | 78.28 | |||
10 | A | 735 | 706 | 220.57 | |||
11 | A | 549 | 528 | 0.00 | |||
12 | A | 313 | 301 | 0.09 | |||
13 | A | 250 | 241 | 24.81 | |||
14 | B | 3516 | 3379 | 0.45 | |||
15 | B | 3412 | 3279 | 0.34 | |||
16 | B | 3128 | 3006 | 41.46 | |||
17 | B | 1737 | 1669 | 41.13 | |||
18 | B | 1419 | 1364 | 1.86 | |||
19 | B | 1166 | 1121 | 0.05 | |||
20 | B | 1139 | 1095 | 26.07 | |||
21 | B | 786 | 755 | 26.94 | |||
22 | B | 665 | 639 | 469.92 | |||
23 | B | 333 | 320 | 25.22 | |||
24 | B | 211 | 203 | 158.37 |
A | B | C |
---|---|---|
1.40783 | 0.12851 | 0.11958 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.320 | 0.593 | 0.035 |
C2 | -0.320 | -0.593 | 0.035 |
N3 | -0.320 | 1.879 | -0.100 |
N4 | 0.320 | -1.879 | -0.100 |
H5 | 1.411 | 0.639 | 0.041 |
H6 | -1.411 | -0.639 | 0.041 |
H7 | -1.339 | 1.820 | -0.158 |
H8 | 1.339 | -1.820 | -0.158 |
H9 | -0.027 | 2.558 | 0.606 |
H10 | 0.027 | -2.558 | 0.606 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3477 | 1.4423 | 2.4762 | 1.0922 | 2.1239 | 2.0721 | 2.6270 | 2.0755 | 3.2162 | C2 | 1.3477 | 2.4762 | 1.4423 | 2.1239 | 1.0922 | 2.6270 | 2.0721 | 3.2162 | 2.0755 | N3 | 1.4423 | 2.4762 | 3.8123 | 2.1338 | 2.7477 | 1.0230 | 4.0545 | 1.0226 | 4.5068 | N4 | 2.4762 | 1.4423 | 3.8123 | 2.7477 | 2.1338 | 4.0545 | 1.0230 | 4.5068 | 1.0226 | H5 | 1.0922 | 2.1239 | 2.1338 | 2.7477 | 3.0970 | 2.9996 | 2.4677 | 2.4643 | 3.5289 | H6 | 2.1239 | 1.0922 | 2.7477 | 2.1338 | 3.0970 | 2.4677 | 2.9996 | 3.5289 | 2.4643 | H7 | 2.0721 | 2.6270 | 1.0230 | 4.0545 | 2.9996 | 2.4677 | 4.5193 | 1.6882 | 4.6499 | H8 | 2.6270 | 2.0721 | 4.0545 | 1.0230 | 2.4677 | 2.9996 | 4.5193 | 4.6499 | 1.6882 | H9 | 2.0755 | 3.2162 | 1.0226 | 4.5068 | 2.4643 | 3.5289 | 1.6882 | 4.6499 | 5.1170 | H10 | 3.2162 | 2.0755 | 4.5068 | 1.0226 | 3.5289 | 2.4643 | 4.6499 | 1.6882 | 5.1170 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.092 | C1 | C2 | H6 | 120.681 | |
C1 | N3 | H7 | 113.290 | C1 | N3 | H9 | 113.619 | |
C2 | C1 | N3 | 125.092 | C2 | C1 | H5 | 120.681 | |
C2 | N4 | H8 | 113.290 | C2 | N4 | H10 | 113.619 | |
N3 | C1 | H5 | 113.967 | N4 | C2 | H6 | 113.967 | |
H7 | N3 | H9 | 111.234 | H8 | N4 | H10 | 111.234 |