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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -208.685536 |
Energy at 298.15K | -208.691929 |
HF Energy | -207.992990 |
Nuclear repulsion energy | 121.110539 |
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' | 3843 | 3843 | 59.23 | |||
2 | A' | 3567 | 3567 | 6.24 | |||
3 | A' | 3190 | 3190 | 11.38 | |||
4 | A' | 3085 | 3085 | 5.74 | |||
5 | A' | 1785 | 1785 | 225.56 | |||
6 | A' | 1488 | 1488 | 22.45 | |||
7 | A' | 1460 | 1460 | 59.15 | |||
8 | A' | 1391 | 1391 | 0.23 | |||
9 | A' | 1297 | 1297 | 89.73 | |||
10 | A' | 1134 | 1134 | 180.59 | |||
11 | A' | 1021 | 1021 | 34.14 | |||
12 | A' | 888 | 888 | 1.34 | |||
13 | A' | 555 | 555 | 38.97 | |||
14 | A' | 425 | 425 | 2.11 | |||
15 | A" | 3163 | 3163 | 5.96 | |||
16 | A" | 1471 | 1471 | 7.27 | |||
17 | A" | 1068 | 1068 | 4.22 | |||
18 | A" | 865 | 865 | 28.52 | |||
19 | A" | 610 | 610 | 107.41 | |||
20 | A" | 528 | 528 | 28.18 | |||
21 | A" | 137 | 137 | 0.44 |
A | B | C |
---|---|---|
0.35875 | 0.30775 | 0.17100 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.132 | 0.000 |
C2 | 0.927 | -1.057 | 0.000 |
N3 | 0.281 | 1.378 | 0.000 |
O4 | -1.304 | -0.259 | 0.000 |
H5 | 1.976 | -0.734 | 0.000 |
H6 | 0.732 | -1.676 | 0.889 |
H7 | 0.732 | -1.676 | -0.889 |
H8 | 1.292 | 1.512 | 0.000 |
H9 | -1.831 | 0.551 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5082 | 1.2768 | 1.3615 | 2.1572 | 2.1435 | 2.1435 | 1.8904 | 1.8782 | C2 | 1.5082 | 2.5191 | 2.3701 | 1.0972 | 1.1003 | 1.1003 | 2.5950 | 3.1929 | N3 | 1.2768 | 2.5191 | 2.2784 | 2.7073 | 3.2120 | 3.2120 | 1.0198 | 2.2681 | O4 | 1.3615 | 2.3701 | 2.2784 | 3.3142 | 2.6352 | 2.6352 | 3.1427 | 0.9660 | H5 | 2.1572 | 1.0972 | 2.7073 | 3.3142 | 1.7956 | 1.7956 | 2.3475 | 4.0177 | H6 | 2.1435 | 1.1003 | 3.2120 | 2.6352 | 1.7956 | 1.7772 | 3.3565 | 3.5097 | H7 | 2.1435 | 1.1003 | 3.2120 | 2.6352 | 1.7956 | 1.7772 | 3.3565 | 3.5097 | H8 | 1.8904 | 2.5950 | 1.0198 | 3.1427 | 2.3475 | 3.3565 | 3.3565 | 3.2675 | H9 | 1.8782 | 3.1929 | 2.2681 | 0.9660 | 4.0177 | 3.5097 | 3.5097 | 3.2675 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.799 | C1 | C2 | H6 | 109.532 | |
C1 | C2 | H7 | 109.532 | C1 | N3 | H8 | 110.294 | |
C1 | O4 | H9 | 106.357 | C2 | C1 | N3 | 129.334 | |
C2 | C1 | O4 | 111.260 | N3 | C1 | O4 | 119.406 | |
H5 | C2 | H6 | 109.596 | H5 | C2 | H7 | 109.596 | |
H6 | C2 | H7 | 107.729 |