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 | CS | 1A |
hartrees | |
---|---|
Energy at 0K | -246.212966 |
Energy at 298.15K | -246.218732 |
HF Energy | -245.713211 |
Nuclear repulsion energy | 160.322112 |
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 | 3760 | 3597 | 35.46 | |||
2 | A | 3614 | 3458 | 56.98 | |||
3 | A | 3280 | 3139 | 6.71 | |||
4 | A | 3185 | 3047 | 8.83 | |||
5 | A | 3166 | 3029 | 12.08 | |||
6 | A | 1728 | 1653 | 213.73 | |||
7 | A | 1696 | 1623 | 1.91 | |||
8 | A | 1668 | 1596 | 76.32 | |||
9 | A | 1500 | 1435 | 62.05 | |||
10 | A | 1386 | 1326 | 73.27 | |||
11 | A | 1339 | 1281 | 107.15 | |||
12 | A | 1130 | 1082 | 2.91 | |||
13 | A | 1081 | 1034 | 6.80 | |||
14 | A | 1010 | 966 | 52.92 | |||
15 | A | 966 | 924 | 12.82 | |||
16 | A | 824 | 788 | 3.73 | |||
17 | A | 774 | 741 | 38.46 | |||
18 | A | 621 | 594 | 8.11 | |||
19 | A | 614 | 588 | 82.05 | |||
20 | A | 474 | 454 | 4.93 | |||
21 | A | 469 | 449 | 100.65 | |||
22 | A | 374 | 358 | 215.23 | |||
23 | A | 283 | 270 | 7.91 | |||
24 | A | 83 | 80 | 5.47 |
A | B | C |
---|---|---|
0.34340 | 0.13729 | 0.09808 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.806 | -0.660 | 0.001 |
C2 | -0.479 | 0.119 | 0.000 |
N3 | -1.631 | -0.648 | -0.001 |
O4 | -0.519 | 1.384 | 0.001 |
C5 | 2.002 | -0.031 | -0.001 |
H6 | 0.749 | -1.752 | 0.004 |
H7 | -2.524 | -0.174 | -0.001 |
H8 | -1.616 | -1.657 | -0.002 |
H9 | 2.048 | 1.057 | -0.003 |
H10 | 2.941 | -0.580 | -0.000 |
C1 | C2 | N3 | O4 | C5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5030 | 2.4368 | 2.4363 | 1.3512 | 1.0929 | 3.3654 | 2.6191 | 2.1196 | 2.1370 | C2 | 1.5030 | 1.3830 | 1.2663 | 2.4859 | 2.2373 | 2.0654 | 2.1080 | 2.6964 | 3.4915 | N3 | 2.4368 | 1.3830 | 2.3161 | 3.6846 | 2.6230 | 1.0111 | 1.0092 | 4.0549 | 4.5727 | O4 | 2.4363 | 1.2663 | 2.3161 | 2.8912 | 3.3824 | 2.5394 | 3.2328 | 2.5881 | 3.9791 | C5 | 1.3512 | 2.4859 | 3.6846 | 2.8912 | 2.1284 | 4.5282 | 3.9663 | 1.0894 | 1.0881 | H6 | 1.0929 | 2.2373 | 2.6230 | 3.3824 | 2.1284 | 3.6331 | 2.3666 | 3.0949 | 2.4862 | H7 | 3.3654 | 2.0654 | 1.0111 | 2.5394 | 4.5282 | 3.6331 | 1.7386 | 4.7353 | 5.4806 | H8 | 2.6191 | 2.1080 | 1.0092 | 3.2328 | 3.9663 | 2.3666 | 1.7386 | 4.5599 | 4.6830 | H9 | 2.1196 | 2.6964 | 4.0549 | 2.5881 | 1.0894 | 3.0949 | 4.7353 | 4.5599 | 1.8650 | H10 | 2.1370 | 3.4915 | 4.5727 | 3.9791 | 1.0881 | 2.4862 | 5.4806 | 4.6830 | 1.8650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 115.150 | C1 | C2 | O4 | 122.998 | |
C1 | C5 | H9 | 120.182 | C1 | C5 | H10 | 121.973 | |
C2 | C1 | C5 | 121.054 | C2 | C1 | H6 | 118.196 | |
C2 | N3 | H7 | 118.427 | C2 | N3 | H8 | 122.807 | |
N3 | C2 | O4 | 121.852 | C5 | C1 | H6 | 120.750 | |
H7 | N3 | H8 | 118.766 | H9 | C5 | H10 | 117.845 |