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 | -170.614092 |
Energy at 298.15K | -170.620745 |
HF Energy | -170.083999 |
Nuclear repulsion energy | 82.275330 |
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 | 3917 | 3672 | 12.85 | |||
2 | A | 3680 | 3451 | 0.57 | |||
3 | A | 3585 | 3361 | 0.53 | |||
4 | A | 3207 | 3007 | 34.88 | |||
5 | A | 3120 | 2925 | 61.31 | |||
6 | A | 1725 | 1617 | 25.71 | |||
7 | A | 1574 | 1475 | 0.83 | |||
8 | A | 1473 | 1381 | 53.02 | |||
9 | A | 1433 | 1343 | 0.21 | |||
10 | A | 1425 | 1336 | 5.02 | |||
11 | A | 1198 | 1124 | 27.29 | |||
12 | A | 1151 | 1080 | 24.40 | |||
13 | A | 1078 | 1011 | 228.91 | |||
14 | A | 934 | 876 | 4.11 | |||
15 | A | 893 | 837 | 143.83 | |||
16 | A | 488 | 458 | 49.52 | |||
17 | A | 422 | 395 | 115.09 | |||
18 | A | 307 | 288 | 75.71 |
A | B | C |
---|---|---|
1.28398 | 0.31997 | 0.28724 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.229 | -0.159 | -0.018 |
C2 | -0.032 | 0.538 | 0.048 |
O3 | -1.196 | -0.265 | -0.118 |
H4 | 1.263 | -0.710 | -0.868 |
H5 | 1.321 | -0.805 | 0.757 |
H6 | -0.068 | 1.082 | 0.995 |
H7 | -0.073 | 1.259 | -0.766 |
H8 | -1.285 | -0.820 | 0.663 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4427 | 2.4299 | 1.0132 | 1.0134 | 2.0616 | 2.0651 | 2.6882 | C2 | 1.4427 | 1.4238 | 2.0180 | 2.0338 | 1.0931 | 1.0879 | 1.9476 | O3 | 2.4299 | 1.4238 | 2.6089 | 2.7186 | 2.0802 | 2.0012 | 0.9620 | H4 | 1.0132 | 2.0180 | 2.6089 | 1.6286 | 2.9074 | 2.3814 | 2.9749 | H5 | 1.0134 | 2.0338 | 2.7186 | 1.6286 | 2.3551 | 2.9190 | 2.6079 | H6 | 2.0616 | 1.0931 | 2.0802 | 2.9074 | 2.3551 | 1.7696 | 2.2829 | H7 | 2.0651 | 1.0879 | 2.0012 | 2.3814 | 2.9190 | 1.7696 | 2.7989 | H8 | 2.6882 | 1.9476 | 0.9620 | 2.9749 | 2.6079 | 2.2829 | 2.7989 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.919 | N1 | C2 | H6 | 107.984 | |
N1 | C2 | H7 | 108.573 | C2 | N1 | H4 | 109.266 | |
C2 | N1 | H5 | 110.586 | C2 | O3 | H8 | 107.865 | |
O3 | C2 | H6 | 110.797 | O3 | C2 | H7 | 104.852 | |
H4 | N1 | H5 | 106.953 | H6 | C2 | H7 | 108.465 |