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 | -149.736835 |
Energy at 298.15K | -149.742155 |
HF Energy | -149.144798 |
Nuclear repulsion energy | 72.143280 |
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 | 3739 | 3563 | 47.33 | |||
2 | A | 3598 | 3429 | 35.77 | |||
3 | A | 3548 | 3381 | 10.74 | |||
4 | A | 3111 | 2964 | 37.27 | |||
5 | A | 1716 | 1636 | 287.01 | |||
6 | A | 1625 | 1548 | 19.30 | |||
7 | A | 1398 | 1332 | 16.93 | |||
8 | A | 1336 | 1273 | 34.36 | |||
9 | A | 1113 | 1060 | 123.06 | |||
10 | A | 1092 | 1040 | 3.30 | |||
11 | A | 1046 | 996 | 0.05 | |||
12 | A | 811 | 773 | 46.91 | |||
13 | A | 570 | 543 | 105.84 | |||
14 | A | 534 | 509 | 53.60 | |||
15 | A | 387 | 369 | 171.59 |
A | B | C |
---|---|---|
2.21654 | 0.36108 | 0.31202 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.120 | 0.397 | -0.001 |
N2 | 1.134 | -0.149 | -0.066 |
N3 | -1.171 | -0.334 | 0.013 |
H4 | -0.118 | 1.488 | -0.007 |
H5 | 1.906 | 0.404 | 0.260 |
H6 | 1.190 | -1.139 | 0.117 |
H7 | -1.998 | 0.254 | 0.004 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3700 | 1.2801 | 1.0909 | 2.0432 | 2.0219 | 1.8833 | N2 | 1.3700 | 2.3143 | 2.0622 | 1.0040 | 1.0078 | 3.1595 | N3 | 1.2801 | 2.3143 | 2.1043 | 3.1743 | 2.4962 | 1.0154 | H4 | 1.0909 | 2.0622 | 2.1043 | 2.3117 | 2.9368 | 2.2483 | H5 | 2.0432 | 1.0040 | 3.1743 | 2.3117 | 1.7075 | 3.9157 | H6 | 2.0219 | 1.0078 | 2.4962 | 2.9368 | 1.7075 | 3.4810 | H7 | 1.8833 | 3.1595 | 1.0154 | 2.2483 | 3.9157 | 3.4810 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 117.956 | C1 | N2 | H6 | 115.647 | |
C1 | N3 | H7 | 109.721 | N2 | C1 | N3 | 121.647 | |
N2 | C1 | H4 | 113.367 | N3 | C1 | H4 | 124.934 | |
H5 | N2 | H6 | 116.137 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.149 | |||
2 | N | -0.301 | |||
3 | N | -0.587 | |||
4 | H | 0.551 | |||
5 | H | 0.118 | |||
6 | H | 0.192 | |||
7 | H | 0.175 |
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |