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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -132.908416 |
Energy at 298.15K | -132.912369 |
HF Energy | -132.492415 |
Nuclear repulsion energy | 64.240444 |
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' | 3213 | 3114 | 4.70 | |||
2 | A' | 3087 | 2992 | 5.45 | |||
3 | A' | 3060 | 2966 | 13.65 | |||
4 | A' | 2098 | 2033 | 105.08 | |||
5 | A' | 1469 | 1424 | 13.67 | |||
6 | A' | 1377 | 1334 | 3.94 | |||
7 | A' | 1261 | 1222 | 4.76 | |||
8 | A' | 1078 | 1045 | 11.24 | |||
9 | A' | 933 | 904 | 1.75 | |||
10 | A' | 439 | 426 | 23.02 | |||
11 | A" | 3181 | 3083 | 5.21 | |||
12 | A" | 1474 | 1429 | 9.29 | |||
13 | A" | 1129 | 1094 | 2.14 | |||
14 | A" | 787 | 763 | 7.29 | |||
15 | A" | 217 | 210 | 2.98 |
A | B | C |
---|---|---|
1.90440 | 0.34951 | 0.31282 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.482 | 0.000 |
C2 | -0.826 | -0.786 | 0.000 |
N3 | 1.231 | 0.520 | 0.000 |
H4 | -0.548 | 1.444 | 0.000 |
H5 | -0.174 | -1.668 | 0.000 |
H6 | -1.471 | -0.797 | 0.890 |
H7 | -1.471 | -0.797 | -0.890 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5130 | 1.2319 | 1.1075 | 2.1567 | 2.1430 | 2.1430 | C2 | 1.5130 | 2.4367 | 2.2474 | 1.0964 | 1.0995 | 1.0995 | N3 | 1.2319 | 2.4367 | 2.0050 | 2.6007 | 3.1354 | 3.1354 | H4 | 1.1075 | 2.2474 | 2.0050 | 3.1344 | 2.5824 | 2.5824 | H5 | 2.1567 | 1.0964 | 2.6007 | 3.1344 | 1.7976 | 1.7976 | H6 | 2.1430 | 1.0995 | 3.1354 | 2.5824 | 1.7976 | 1.7804 | H7 | 2.1430 | 1.0995 | 3.1354 | 2.5824 | 1.7976 | 1.7804 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.469 | C1 | C2 | H6 | 109.208 | |
C1 | C2 | H7 | 109.208 | C2 | C1 | N3 | 124.866 | |
C2 | C1 | H4 | 117.258 | N3 | C1 | H4 | 117.876 | |
H5 | C2 | H6 | 109.894 | H5 | C2 | H7 | 109.894 | |
H6 | C2 | H7 | 108.125 |