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 | -149.537522 |
Energy at 298.15K | -149.542941 |
HF Energy | -149.073869 |
Nuclear repulsion energy | 71.890484 |
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 | 3722 | 3507 | 30.29 | |||
2 | A | 3593 | 3386 | 27.88 | |||
3 | A | 3535 | 3331 | 1.49 | |||
4 | A | 3131 | 2950 | 52.41 | |||
5 | A | 1769 | 1667 | 205.96 | |||
6 | A | 1668 | 1572 | 31.28 | |||
7 | A | 1448 | 1364 | 23.48 | |||
8 | A | 1375 | 1295 | 24.71 | |||
9 | A | 1142 | 1076 | 91.17 | |||
10 | A | 1125 | 1060 | 24.37 | |||
11 | A | 1064 | 1002 | 2.93 | |||
12 | A | 837 | 789 | 24.69 | |||
13 | A | 644 | 607 | 358.88 | |||
14 | A | 562 | 529 | 7.91 | |||
15 | A | 429 | 404 | 116.39 |
A | B | C |
---|---|---|
2.17220 | 0.35973 | 0.31109 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.121 | 0.401 | -0.002 |
N2 | 1.141 | -0.148 | -0.081 |
N3 | -1.171 | -0.337 | 0.019 |
H4 | -0.113 | 1.497 | -0.018 |
H5 | 1.891 | 0.376 | 0.349 |
H6 | 1.160 | -1.142 | 0.120 |
H7 | -2.004 | 0.253 | -0.002 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3782 | 1.2834 | 1.0960 | 2.0428 | 2.0090 | 1.8889 | N2 | 1.3782 | 2.3213 | 2.0694 | 1.0112 | 1.0144 | 3.1712 | N3 | 1.2834 | 2.3213 | 2.1172 | 3.1610 | 2.4676 | 1.0211 | H4 | 1.0960 | 2.0694 | 2.1172 | 2.3263 | 2.9333 | 2.2633 | H5 | 2.0428 | 1.0112 | 3.1610 | 2.3263 | 1.7000 | 3.9130 | H6 | 2.0090 | 1.0144 | 2.4676 | 2.9333 | 1.7000 | 3.4597 | H7 | 1.8889 | 3.1712 | 1.0211 | 2.2633 | 3.9130 | 3.4597 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 116.671 | C1 | N2 | H6 | 113.338 | |
C1 | N3 | H7 | 109.573 | N2 | C1 | N3 | 121.374 | |
N2 | C1 | H4 | 113.028 | N3 | C1 | H4 | 125.510 | |
H5 | N2 | H6 | 114.129 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.298 | |||
2 | N | -0.851 | |||
3 | N | -0.687 | |||
4 | H | 0.170 | |||
5 | H | 0.365 | |||
6 | H | 0.383 | |||
7 | H | 0.322 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 44.688 |
---|---|
(<r2>)1/2 | 6.685 |