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 | 1A |
hartrees | |
---|---|
Energy at 0K | -170.627399 |
Energy at 298.15K | -170.634064 |
HF Energy | -170.089349 |
Nuclear repulsion energy | 82.030513 |
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 | 3846 | 3644 | 15.46 | |||
2 | A | 3582 | 3393 | 0.30 | |||
3 | A | 3497 | 3313 | 1.00 | |||
4 | A | 3142 | 2976 | 37.39 | |||
5 | A | 3054 | 2893 | 68.96 | |||
6 | A | 1680 | 1591 | 17.90 | |||
7 | A | 1516 | 1436 | 0.70 | |||
8 | A | 1449 | 1373 | 56.86 | |||
9 | A | 1409 | 1335 | 1.48 | |||
10 | A | 1403 | 1329 | 1.93 | |||
11 | A | 1189 | 1126 | 23.05 | |||
12 | A | 1141 | 1081 | 27.39 | |||
13 | A | 1077 | 1020 | 222.90 | |||
14 | A | 927 | 878 | 4.03 | |||
15 | A | 911 | 863 | 104.33 | |||
16 | A | 485 | 460 | 51.47 | |||
17 | A | 421 | 398 | 98.96 | |||
18 | A | 313 | 296 | 58.08 |
A | B | C |
---|---|---|
1.26675 | 0.32008 | 0.28679 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.234 | -0.155 | -0.020 |
C2 | -0.036 | 0.539 | 0.048 |
O3 | -1.196 | -0.267 | -0.116 |
H4 | 1.237 | -0.730 | -0.868 |
H5 | 1.299 | -0.818 | 0.758 |
H6 | -0.068 | 1.094 | 1.006 |
H7 | -0.078 | 1.272 | -0.775 |
H8 | -1.251 | -0.836 | 0.663 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4492 | 2.4345 | 1.0243 | 1.0245 | 2.0761 | 2.0804 | 2.6657 | C2 | 1.4492 | 1.4215 | 2.0176 | 2.0318 | 1.1083 | 1.1024 | 1.9348 | O3 | 2.4345 | 1.4215 | 2.5883 | 2.6999 | 2.0939 | 2.0124 | 0.9663 | H4 | 1.0243 | 2.0176 | 2.5883 | 1.6289 | 2.9231 | 2.3976 | 2.9231 | H5 | 1.0245 | 2.0318 | 2.6999 | 1.6289 | 2.3638 | 2.9349 | 2.5512 | H6 | 2.0761 | 1.1083 | 2.0939 | 2.9231 | 2.3638 | 1.7899 | 2.2895 | H7 | 2.0804 | 1.1024 | 2.0124 | 2.3976 | 2.9349 | 1.7899 | 2.8077 | H8 | 2.6657 | 1.9348 | 0.9663 | 2.9231 | 2.5512 | 2.2895 | 2.8077 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.995 | N1 | C2 | H6 | 107.796 | |
N1 | C2 | H7 | 108.476 | C2 | N1 | H4 | 108.080 | |
C2 | N1 | H5 | 109.234 | C2 | O3 | H8 | 106.695 | |
O3 | C2 | H6 | 111.124 | O3 | C2 | H7 | 105.044 | |
H4 | N1 | H5 | 105.320 | H6 | C2 | H7 | 108.122 |