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 | -209.036484 |
Energy at 298.15K | |
HF Energy | -208.813588 |
Nuclear repulsion energy | 121.191659 |
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' | 3749 | 3749 | 55.07 | |||
2 | A' | 3534 | 3534 | 5.96 | |||
3 | A' | 3174 | 3174 | 10.79 | |||
4 | A' | 3067 | 3067 | 6.42 | |||
5 | A' | 1723 | 1723 | 226.70 | |||
6 | A' | 1474 | 1474 | 21.83 | |||
7 | A' | 1434 | 1434 | 64.00 | |||
8 | A' | 1377 | 1377 | 1.01 | |||
9 | A' | 1263 | 1263 | 81.24 | |||
10 | A' | 1111 | 1111 | 173.51 | |||
11 | A' | 1013 | 1013 | 46.02 | |||
12 | A' | 874 | 874 | 1.03 | |||
13 | A' | 548 | 548 | 37.52 | |||
14 | A' | 422 | 422 | 2.04 | |||
15 | A" | 3142 | 3142 | 5.66 | |||
16 | A" | 1462 | 1462 | 8.22 | |||
17 | A" | 1059 | 1059 | 4.23 | |||
18 | A" | 843 | 843 | 25.75 | |||
19 | A" | 621 | 621 | 113.22 | |||
20 | A" | 524 | 524 | 19.73 | |||
21 | A" | 126 | 126 | 0.43 |
A | B | C |
---|---|---|
0.35956 | 0.30820 | 0.17128 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.130 | 0.000 |
C2 | 0.944 | -1.039 | 0.000 |
N3 | 0.254 | 1.382 | 0.000 |
O4 | -1.297 | -0.283 | 0.000 |
H5 | 1.984 | -0.699 | 0.000 |
H6 | 0.763 | -1.662 | 0.885 |
H7 | 0.763 | -1.662 | -0.885 |
H8 | 1.260 | 1.548 | 0.000 |
H9 | -1.837 | 0.523 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5029 | 1.2783 | 1.3614 | 2.1501 | 2.1393 | 2.1393 | 1.8971 | 1.8788 | C2 | 1.5029 | 2.5182 | 2.3658 | 1.0937 | 1.0973 | 1.0973 | 2.6066 | 3.1904 | N3 | 1.2783 | 2.5182 | 2.2762 | 2.7065 | 3.2113 | 3.2113 | 1.0192 | 2.2610 | O4 | 1.3614 | 2.3658 | 2.2762 | 3.3074 | 2.6326 | 2.6326 | 3.1452 | 0.9703 | H5 | 2.1501 | 1.0937 | 2.7065 | 3.3074 | 1.7891 | 1.7891 | 2.3611 | 4.0118 | H6 | 2.1393 | 1.0973 | 3.2113 | 2.6326 | 1.7891 | 1.7701 | 3.3669 | 3.5101 | H7 | 2.1393 | 1.0973 | 3.2113 | 2.6326 | 1.7891 | 1.7701 | 3.3669 | 3.5101 | H8 | 1.8971 | 2.6066 | 1.0192 | 3.1452 | 2.3611 | 3.3669 | 3.3669 | 3.2622 | H9 | 1.8788 | 3.1904 | 2.2610 | 0.9703 | 4.0118 | 3.5101 | 3.5101 | 3.2622 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.813 | C1 | C2 | H6 | 109.740 | |
C1 | C2 | H7 | 109.740 | C1 | N3 | H8 | 110.821 | |
C1 | O4 | H9 | 106.152 | C2 | C1 | N3 | 129.599 | |
C2 | C1 | O4 | 111.280 | N3 | C1 | O4 | 119.121 | |
H5 | C2 | H6 | 109.482 | H5 | C2 | H7 | 109.482 | |
H6 | C2 | H7 | 107.520 |