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 | -149.583357 |
Energy at 298.15K | -149.588786 |
HF Energy | -149.088089 |
Nuclear repulsion energy | 72.014545 |
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 | 3781 | 3545 | 19.53 | |||
2 | A | 3658 | 3430 | 18.06 | |||
3 | A | 3595 | 3370 | 0.47 | |||
4 | A | 3156 | 2959 | 49.00 | |||
5 | A | 1810 | 1697 | 204.14 | |||
6 | A | 1685 | 1580 | 35.00 | |||
7 | A | 1472 | 1380 | 19.74 | |||
8 | A | 1376 | 1290 | 20.90 | |||
9 | A | 1156 | 1084 | 66.25 | |||
10 | A | 1125 | 1055 | 46.70 | |||
11 | A | 1086 | 1018 | 7.25 | |||
12 | A | 845 | 792 | 20.71 | |||
13 | A | 651 | 611 | 356.76 | |||
14 | A | 563 | 528 | 6.70 | |||
15 | A | 415 | 389 | 97.64 |
A | B | C |
---|---|---|
2.19072 | 0.35939 | 0.31151 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.125 | 0.398 | -0.004 |
N2 | 1.145 | -0.145 | -0.085 |
N3 | -1.168 | -0.337 | 0.019 |
H4 | -0.127 | 1.489 | -0.019 |
H5 | 1.873 | 0.379 | 0.371 |
H6 | 1.167 | -1.130 | 0.128 |
H7 | -1.998 | 0.250 | 0.003 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3842 | 1.2761 | 1.0917 | 2.0336 | 2.0056 | 1.8783 | N2 | 1.3842 | 2.3242 | 2.0720 | 1.0063 | 1.0086 | 3.1693 | N3 | 1.2761 | 2.3242 | 2.1030 | 3.1446 | 2.4687 | 1.0164 | H4 | 1.0917 | 2.0720 | 2.1030 | 2.3206 | 2.9253 | 2.2444 | H5 | 2.0336 | 1.0063 | 3.1446 | 2.3206 | 1.6841 | 3.8908 | H6 | 2.0056 | 1.0086 | 2.4687 | 2.9253 | 1.6841 | 3.4549 | H7 | 1.8783 | 3.1693 | 1.0164 | 2.2444 | 3.8908 | 3.4549 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 115.669 | C1 | N2 | H6 | 112.952 | |
C1 | N3 | H7 | 109.514 | N2 | C1 | N3 | 121.713 | |
N2 | C1 | H4 | 113.096 | N3 | C1 | H4 | 125.104 | |
H5 | N2 | H6 | 113.398 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.353 | |||
2 | N | -0.704 | |||
3 | N | -0.622 | |||
4 | H | 0.122 | |||
5 | H | 0.290 | |||
6 | H | 0.308 | |||
7 | H | 0.255 |
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> | 44.601 |
---|---|
(<r2>)1/2 | 6.678 |