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 | -208.684588 |
Energy at 298.15K | -208.690946 |
HF Energy | -207.991961 |
Nuclear repulsion energy | 120.734156 |
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' | 3782 | 3664 | 51.74 | |||
2 | A' | 3528 | 3418 | 4.60 | |||
3 | A' | 3159 | 3060 | 12.47 | |||
4 | A' | 3057 | 2961 | 7.19 | |||
5 | A' | 1748 | 1693 | 216.97 | |||
6 | A' | 1481 | 1435 | 17.82 | |||
7 | A' | 1448 | 1402 | 56.48 | |||
8 | A' | 1385 | 1342 | 0.76 | |||
9 | A' | 1283 | 1242 | 80.57 | |||
10 | A' | 1122 | 1087 | 175.39 | |||
11 | A' | 1016 | 985 | 39.29 | |||
12 | A' | 876 | 848 | 1.44 | |||
13 | A' | 548 | 530 | 37.68 | |||
14 | A' | 421 | 407 | 2.06 | |||
15 | A" | 3134 | 3036 | 7.20 | |||
16 | A" | 1467 | 1421 | 6.85 | |||
17 | A" | 1063 | 1030 | 3.33 | |||
18 | A" | 852 | 825 | 28.24 | |||
19 | A" | 605 | 586 | 109.10 | |||
20 | A" | 522 | 506 | 23.45 | |||
21 | A" | 133 | 129 | 0.41 |
A | B | C |
---|---|---|
0.35657 | 0.30591 | 0.16996 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.132 | 0.000 |
C2 | 0.946 | -1.046 | 0.000 |
N3 | 0.259 | 1.388 | 0.000 |
O4 | -1.303 | -0.281 | 0.000 |
H5 | 1.992 | -0.707 | 0.000 |
H6 | 0.759 | -1.669 | 0.891 |
H7 | 0.759 | -1.669 | -0.891 |
H8 | 1.270 | 1.539 | 0.000 |
H9 | -1.842 | 0.525 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5109 | 1.2819 | 1.3672 | 2.1611 | 2.1479 | 2.1479 | 1.8957 | 1.8831 | C2 | 1.5109 | 2.5289 | 2.3751 | 1.0998 | 1.1028 | 1.1028 | 2.6058 | 3.1997 | N3 | 1.2819 | 2.5289 | 2.2861 | 2.7182 | 3.2226 | 3.2226 | 1.0227 | 2.2707 | O4 | 1.3672 | 2.3751 | 2.2861 | 3.3220 | 2.6403 | 2.6403 | 3.1524 | 0.9700 | H5 | 2.1611 | 1.0998 | 2.7182 | 3.3220 | 1.7996 | 1.7996 | 2.3588 | 4.0263 | H6 | 2.1479 | 1.1028 | 3.2226 | 2.6403 | 1.7996 | 1.7822 | 3.3683 | 3.5172 | H7 | 2.1479 | 1.1028 | 3.2226 | 2.6403 | 1.7996 | 1.7822 | 3.3683 | 3.5172 | H8 | 1.8957 | 2.6058 | 1.0227 | 3.1524 | 2.3588 | 3.3683 | 3.3683 | 3.2730 | H9 | 1.8831 | 3.1997 | 2.2707 | 0.9700 | 4.0263 | 3.5172 | 3.5172 | 3.2730 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.757 | C1 | C2 | H6 | 109.537 | |
C1 | C2 | H7 | 109.537 | C1 | N3 | H8 | 110.174 | |
C1 | O4 | H9 | 106.109 | C2 | C1 | N3 | 129.603 | |
C2 | C1 | O4 | 111.130 | N3 | C1 | O4 | 119.268 | |
H5 | C2 | H6 | 109.575 | H5 | C2 | H7 | 109.575 | |
H6 | C2 | H7 | 107.808 |