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 | -188.915066 |
Energy at 298.15K | |
HF Energy | -188.162877 |
Nuclear repulsion energy | 117.723434 |
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 | 3662 | 3454 | 4.53 | |||
2 | A | 3553 | 3352 | 0.88 | |||
3 | A | 3187 | 3007 | 0.14 | |||
4 | A | 1746 | 1647 | 0.11 | |||
5 | A | 1642 | 1549 | 20.42 | |||
6 | A | 1336 | 1260 | 0.32 | |||
7 | A | 1286 | 1213 | 0.00 | |||
8 | A | 1038 | 979 | 0.21 | |||
9 | A | 936 | 883 | 71.14 | |||
10 | A | 783 | 738 | 129.40 | |||
11 | A | 553 | 522 | 2.04 | |||
12 | A | 323 | 305 | 3.28 | |||
13 | A | 243 | 229 | 15.68 | |||
14 | B | 3661 | 3454 | 18.31 | |||
15 | B | 3552 | 3351 | 8.98 | |||
16 | B | 3190 | 3009 | 34.66 | |||
17 | B | 1650 | 1556 | 55.05 | |||
18 | B | 1391 | 1312 | 9.66 | |||
19 | B | 1190 | 1122 | 115.95 | |||
20 | B | 1123 | 1060 | 0.95 | |||
21 | B | 809 | 764 | 73.24 | |||
22 | B | 728 | 687 | 265.79 | |||
23 | B | 339 | 320 | 33.16 | |||
24 | B | 248 | 234 | 94.76 |
A | B | C |
---|---|---|
1.43765 | 0.13313 | 0.12365 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.315 | 0.590 | 0.036 |
C2 | -0.315 | -0.590 | 0.036 |
N3 | -0.315 | 1.845 | -0.109 |
N4 | 0.315 | -1.845 | -0.109 |
H5 | 1.400 | 0.630 | 0.037 |
H6 | -1.400 | -0.630 | 0.037 |
H7 | -1.323 | 1.780 | -0.063 |
H8 | 1.323 | -1.780 | -0.063 |
H9 | 0.004 | 2.522 | 0.570 |
H10 | -0.004 | -2.522 | 0.570 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3385 | 1.4116 | 2.4395 | 1.0849 | 2.1045 | 2.0274 | 2.5776 | 2.0284 | 3.1741 | C2 | 1.3385 | 2.4395 | 1.4116 | 2.1045 | 1.0849 | 2.5776 | 2.0274 | 3.1741 | 2.0284 | N3 | 1.4116 | 2.4395 | 3.7432 | 2.1068 | 2.7055 | 1.0113 | 3.9781 | 1.0109 | 4.4305 | N4 | 2.4395 | 1.4116 | 3.7432 | 2.7055 | 2.1068 | 3.9781 | 1.0113 | 4.4305 | 1.0109 | H5 | 1.0849 | 2.1045 | 2.1068 | 2.7055 | 3.0692 | 2.9576 | 2.4127 | 2.4113 | 3.4910 | H6 | 2.1045 | 1.0849 | 2.7055 | 2.1068 | 3.0692 | 2.4127 | 2.9576 | 3.4910 | 2.4113 | H7 | 2.0274 | 2.5776 | 1.0113 | 3.9781 | 2.9576 | 2.4127 | 4.4359 | 1.6474 | 4.5443 | H8 | 2.5776 | 2.0274 | 3.9781 | 1.0113 | 2.4127 | 2.9576 | 4.4359 | 4.5443 | 1.6474 | H9 | 2.0284 | 3.1741 | 1.0109 | 4.4305 | 2.4113 | 3.4910 | 1.6474 | 4.5443 | 5.0445 | H10 | 3.1741 | 2.0284 | 4.4305 | 1.0109 | 3.4910 | 2.4113 | 4.5443 | 1.6474 | 5.0445 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 124.993 | C1 | C2 | H6 | 120.184 | |
C1 | N3 | H7 | 112.554 | C1 | N3 | H9 | 112.673 | |
C2 | C1 | N3 | 124.993 | C2 | C1 | H5 | 120.184 | |
C2 | N4 | H8 | 112.554 | C2 | N4 | H10 | 112.673 | |
N3 | C1 | H5 | 114.476 | N4 | C2 | H6 | 114.476 | |
H7 | N3 | H9 | 109.112 | H8 | N4 | H10 | 109.112 |