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 | 1A |
hartrees | |
---|---|
Energy at 0K | -170.336452 |
Energy at 298.15K | -170.342992 |
HF Energy | -169.996129 |
Nuclear repulsion energy | 80.759958 |
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 | 3705 | 3705 | 3.20 | |||
2 | A | 3683 | 3683 | 2.45 | |||
3 | A | 3591 | 3591 | 1.54 | |||
4 | A | 3165 | 3165 | 29.86 | |||
5 | A | 3068 | 3068 | 57.78 | |||
6 | A | 1767 | 1767 | 36.91 | |||
7 | A | 1565 | 1565 | 0.21 | |||
8 | A | 1454 | 1454 | 30.53 | |||
9 | A | 1415 | 1415 | 2.21 | |||
10 | A | 1393 | 1393 | 5.37 | |||
11 | A | 1183 | 1183 | 54.20 | |||
12 | A | 1130 | 1130 | 26.88 | |||
13 | A | 957 | 957 | 213.13 | |||
14 | A | 912 | 912 | 6.29 | |||
15 | A | 694 | 694 | 287.25 | |||
16 | A | 460 | 460 | 55.83 | |||
17 | A | 428 | 428 | 140.02 | |||
18 | A | 311 | 311 | 134.80 |
A | B | C |
---|---|---|
1.26705 | 0.30350 | 0.27389 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.231 | -0.181 | -0.022 |
C2 | -0.016 | 0.544 | 0.050 |
O3 | -1.242 | -0.260 | -0.113 |
H4 | 1.401 | -0.660 | -0.897 |
H5 | 1.481 | -0.732 | 0.790 |
H6 | -0.049 | 1.090 | 1.004 |
H7 | -0.075 | 1.259 | -0.775 |
H8 | -1.344 | -0.881 | 0.633 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4439 | 2.4755 | 1.0124 | 1.0126 | 2.0750 | 2.0842 | 2.7474 | C2 | 1.4439 | 1.4752 | 2.0871 | 2.1018 | 1.0999 | 1.0932 | 2.0338 | O3 | 2.4755 | 1.4752 | 2.7860 | 2.9070 | 2.1199 | 2.0266 | 0.9762 | H4 | 1.0124 | 2.0871 | 2.7860 | 1.6899 | 2.9634 | 2.4239 | 3.1507 | H5 | 1.0126 | 2.1018 | 2.9070 | 1.6899 | 2.3893 | 2.9722 | 2.8331 | H6 | 2.0750 | 1.0999 | 2.1199 | 2.9634 | 2.3893 | 1.7878 | 2.3880 | H7 | 2.0842 | 1.0932 | 2.0266 | 2.4239 | 2.9722 | 1.7878 | 2.8591 | H8 | 2.7474 | 2.0338 | 0.9762 | 3.1507 | 2.8331 | 2.3880 | 2.8591 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.995 | N1 | C2 | H6 | 108.557 | |
N1 | C2 | H7 | 109.696 | C2 | N1 | H4 | 115.235 | |
C2 | N1 | H5 | 116.560 | C2 | O3 | H8 | 110.469 | |
O3 | C2 | H6 | 109.965 | O3 | C2 | H7 | 103.190 | |
H4 | N1 | H5 | 113.140 | H6 | C2 | H7 | 109.213 |