Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -147.368861 |
Energy at 298.15K | -147.374058 |
HF Energy | -147.143874 |
Nuclear repulsion energy | 68.817126 |
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 | 3674 | 3674 | 9.89 | |||
2 | A | 3491 | 3491 | 9.99 | |||
3 | A | 3445 | 3445 | 23.78 | |||
4 | A | 3350 | 3350 | 1.08 | |||
5 | A | 1845 | 1845 | 9.64 | |||
6 | A | 1747 | 1747 | 17.44 | |||
7 | A | 1511 | 1511 | 7.33 | |||
8 | A | 1422 | 1422 | 2.72 | |||
9 | A | 1244 | 1244 | 28.79 | |||
10 | A | 1176 | 1176 | 12.27 | |||
11 | A | 1105 | 1105 | 3.58 | |||
12 | A | 968 | 968 | 105.70 | |||
13 | A | 741 | 741 | 62.09 | |||
14 | A | 511 | 511 | 8.31 | |||
15 | A | 319 | 319 | 63.15 |
A | B | C |
---|---|---|
1.86942 | 0.33308 | 0.28924 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.143 | 0.435 | -0.007 |
N2 | 1.220 | -0.135 | -0.132 |
N3 | -1.195 | -0.375 | 0.025 |
H4 | -0.167 | 1.550 | -0.038 |
H5 | 1.788 | 0.288 | 0.665 |
H6 | 1.115 | -1.157 | 0.151 |
H7 | -2.059 | 0.277 | 0.014 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4828 | 1.3278 | 1.1158 | 2.0497 | 2.0351 | 1.9226 | N2 | 1.4828 | 2.4318 | 2.1853 | 1.0663 | 1.0652 | 3.3079 | N3 | 1.3278 | 2.4318 | 2.1826 | 3.1215 | 2.4419 | 1.0821 | H4 | 1.1158 | 2.1853 | 2.1826 | 2.4311 | 3.0014 | 2.2806 | H5 | 2.0497 | 1.0663 | 3.1215 | 2.4311 | 1.6746 | 3.9013 | H6 | 2.0351 | 1.0652 | 2.4419 | 3.0014 | 1.6746 | 3.4853 | H7 | 1.9226 | 3.3079 | 1.0821 | 2.2806 | 3.9013 | 3.4853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 105.886 | C1 | N2 | H6 | 104.824 | |
C1 | N3 | H7 | 105.384 | N2 | C1 | N3 | 119.716 | |
N2 | C1 | H4 | 113.734 | N3 | C1 | H4 | 126.336 | |
H5 | N2 | H6 | 103.558 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.131 | |||
2 | N | -0.350 | |||
3 | N | -0.296 | |||
4 | H | 0.066 | |||
5 | H | 0.152 | |||
6 | H | 0.167 | |||
7 | H | 0.130 |
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> | 46.665 |
---|---|
(<r2>)1/2 | 6.831 |