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 | -39.847027 |
Energy at 298.15K | -39.852838 |
HF Energy | -39.277608 |
Nuclear repulsion energy | 67.398014 |
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 | 3753 | 3563 | 37.66 | |||
2 | A | 3609 | 3426 | 43.33 | |||
3 | A | 3219 | 3056 | 13.50 | |||
4 | A | 3205 | 3043 | 17.83 | |||
5 | A | 3106 | 2949 | 10.14 | |||
6 | A | 1791 | 1700 | 332.79 | |||
7 | A | 1651 | 1568 | 91.20 | |||
8 | A | 1519 | 1443 | 9.78 | |||
9 | A | 1500 | 1424 | 8.35 | |||
10 | A | 1440 | 1367 | 76.99 | |||
11 | A | 1361 | 1293 | 114.75 | |||
12 | A | 1139 | 1081 | 0.24 | |||
13 | A | 1074 | 1020 | 5.45 | |||
14 | A | 999 | 948 | 9.50 | |||
15 | A | 865 | 821 | 2.15 | |||
16 | A | 652 | 619 | 26.00 | |||
17 | A | 542 | 515 | 25.89 | |||
18 | A | 514 | 488 | 23.15 | |||
19 | A | 425 | 404 | 6.22 | |||
20 | A | 319 | 303 | 272.55 | |||
21 | A | 28 | 26 | 3.78 |
A | B | C |
---|---|---|
0.34915 | 0.30120 | 0.16712 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.384 | -0.332 | -0.000 |
C2 | 0.075 | 0.147 | -0.002 |
N3 | 1.033 | -0.862 | -0.053 |
O4 | 0.386 | 1.350 | 0.008 |
H5 | -1.938 | 0.257 | -0.749 |
H6 | -1.484 | -1.407 | -0.225 |
H7 | -1.820 | -0.121 | 0.991 |
H8 | 1.995 | -0.572 | 0.114 |
H9 | 0.784 | -1.817 | 0.190 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5355 | 2.4745 | 2.4410 | 1.1017 | 1.1028 | 1.1036 | 3.3895 | 2.6349 | C2 | 1.5355 | 1.3915 | 1.2425 | 2.1505 | 2.2124 | 2.1563 | 2.0533 | 2.0968 | N3 | 2.4745 | 1.3915 | 2.3052 | 3.2499 | 2.5807 | 3.1267 | 1.0192 | 1.0167 | O4 | 2.4410 | 1.2425 | 2.3052 | 2.6777 | 3.3390 | 2.8273 | 2.5089 | 3.1973 | H5 | 1.1017 | 2.1505 | 3.2499 | 2.6777 | 1.8021 | 1.7844 | 4.1115 | 3.5488 | H6 | 1.1028 | 2.2124 | 2.5807 | 3.3390 | 1.8021 | 1.8015 | 3.5941 | 2.3420 | H7 | 1.1036 | 2.1563 | 3.1267 | 2.8273 | 1.7844 | 1.8015 | 3.9403 | 3.2095 | H8 | 3.3895 | 2.0533 | 1.0192 | 2.5089 | 4.1115 | 3.5941 | 3.9403 | 1.7388 | H9 | 2.6349 | 2.0968 | 1.0167 | 3.1973 | 3.5488 | 2.3420 | 3.2095 | 1.7388 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 115.338 | C1 | C2 | O4 | 122.619 | |
C2 | C1 | H5 | 108.137 | C2 | C1 | H6 | 112.946 | |
C2 | C1 | H7 | 108.474 | C2 | N3 | H8 | 115.945 | |
C2 | N3 | H9 | 120.275 | N3 | C2 | O4 | 122.021 | |
H5 | C1 | H6 | 109.657 | H5 | C1 | H7 | 108.030 | |
H6 | C1 | H7 | 109.468 | H8 | N3 | H9 | 117.314 |