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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -204.671953 |
Energy at 298.15K | -204.679769 |
HF Energy | -204.119181 |
Nuclear repulsion energy | 124.351843 |
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 | 3780 | 3499 | 17.97 | |||
2 | A | 3774 | 3494 | 24.71 | |||
3 | A | 3676 | 3403 | 12.43 | |||
4 | A | 3668 | 3396 | 27.05 | |||
5 | A | 3620 | 3352 | 3.06 | |||
6 | A | 1870 | 1731 | 308.91 | |||
7 | A | 1748 | 1619 | 154.26 | |||
8 | A | 1731 | 1603 | 35.88 | |||
9 | A | 1548 | 1433 | 119.20 | |||
10 | A | 1270 | 1176 | 28.32 | |||
11 | A | 1203 | 1114 | 66.16 | |||
12 | A | 1175 | 1087 | 15.18 | |||
13 | A | 989 | 916 | 7.36 | |||
14 | A | 894 | 827 | 63.71 | |||
15 | A | 850 | 787 | 345.30 | |||
16 | A | 732 | 677 | 196.51 | |||
17 | A | 627 | 581 | 192.01 | |||
18 | A | 564 | 522 | 15.85 | |||
19 | A | 498 | 461 | 0.23 | |||
20 | A | 416 | 385 | 28.41 | |||
21 | A | 379 | 351 | 45.06 |
A | B | C |
---|---|---|
0.35305 | 0.34259 | 0.17652 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.018 | 0.124 | -0.000 |
N2 | -0.202 | 1.382 | 0.009 |
N3 | -0.980 | -0.882 | 0.082 |
N4 | 1.268 | -0.398 | -0.088 |
H5 | -1.189 | 1.611 | -0.032 |
H6 | -1.923 | -0.561 | -0.058 |
H7 | -0.772 | -1.682 | -0.495 |
H8 | 1.955 | 0.333 | 0.011 |
H9 | 1.437 | -1.156 | 0.555 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2710 | 1.3944 | 1.3910 | 1.8927 | 2.0250 | 2.0192 | 1.9841 | 2.0162 | N2 | 1.2710 | 2.3952 | 2.3106 | 1.0139 | 2.5962 | 3.1572 | 2.3986 | 3.0704 | N3 | 1.3944 | 2.3952 | 2.3054 | 2.5049 | 1.0065 | 1.0079 | 3.1768 | 2.4774 | N4 | 1.3910 | 2.3106 | 2.3054 | 3.1743 | 3.1952 | 2.4450 | 1.0077 | 1.0082 | H5 | 1.8927 | 1.0139 | 2.5049 | 3.1743 | 2.2928 | 3.3517 | 3.3940 | 3.8599 | H6 | 2.0250 | 2.5962 | 1.0065 | 3.1952 | 2.2928 | 1.6651 | 3.9800 | 3.4667 | H7 | 2.0192 | 3.1572 | 1.0079 | 2.4450 | 3.3517 | 1.6651 | 3.4283 | 2.5019 | H8 | 1.9841 | 2.3986 | 3.1768 | 1.0077 | 3.3940 | 3.9800 | 3.4283 | 1.6679 | H9 | 2.0162 | 3.0704 | 2.4774 | 1.0082 | 3.8599 | 3.4667 | 2.5019 | 1.6679 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 111.360 | C1 | N3 | H6 | 114.040 | |
C1 | N3 | H7 | 113.419 | C1 | N4 | H8 | 110.600 | |
C1 | N4 | H9 | 113.401 | N2 | C1 | N3 | 127.894 | |
N2 | C1 | N4 | 120.381 | N3 | C1 | N4 | 111.722 | |
H6 | N3 | H7 | 111.510 | H8 | N4 | H9 | 111.653 |