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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -133.547632 |
Energy at 298.15K | -133.553827 |
HF Energy | -133.047387 |
Nuclear repulsion energy | 75.976517 |
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' | 3548 | 3365 | ||||
2 | A' | 3278 | 3109 | ||||
3 | A' | 3184 | 3020 | ||||
4 | A' | 1578 | 1497 | ||||
5 | A' | 1327 | 1259 | ||||
6 | A' | 1267 | 1202 | ||||
7 | A' | 1152 | 1093 | ||||
8 | A' | 1031 | 978 | ||||
9 | A' | 895 | 849 | ||||
10 | A' | 793 | 752 | ||||
11 | A" | 3265 | 3097 | ||||
12 | A" | 3176 | 3013 | ||||
13 | A" | 1545 | 1465 | ||||
14 | A" | 1303 | 1236 | ||||
15 | A" | 1186 | 1125 | ||||
16 | A" | 1135 | 1077 | ||||
17 | A" | 931 | 883 | ||||
18 | A" | 878 | 833 |
A | B | C |
---|---|---|
0.75936 | 0.70682 | 0.44661 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.039 | 0.880 | 0.000 |
H2 | 0.906 | 1.261 | 0.000 |
C3 | -0.039 | -0.399 | 0.742 |
C4 | -0.039 | -0.399 | -0.742 |
H5 | -0.954 | -0.609 | 1.282 |
H6 | 0.868 | -0.708 | 1.251 |
H7 | -0.954 | -0.609 | -1.282 |
H8 | 0.868 | -0.708 | -1.251 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.0181 | 1.4786 | 1.4786 | 2.1673 | 2.2157 | 2.1673 | 2.2157 | H2 | 1.0181 | 2.0487 | 2.0487 | 2.9321 | 2.3332 | 2.9321 | 2.3332 | C3 | 1.4786 | 2.0487 | 1.4850 | 1.0830 | 1.0846 | 2.2314 | 2.2120 | C4 | 1.4786 | 2.0487 | 1.4850 | 2.2314 | 2.2120 | 1.0830 | 1.0846 | H5 | 2.1673 | 2.9321 | 1.0830 | 2.2314 | 1.8250 | 2.5631 | 3.1218 | H6 | 2.2157 | 2.3332 | 1.0846 | 2.2120 | 1.8250 | 3.1218 | 2.5028 | H7 | 2.1673 | 2.9321 | 2.2314 | 1.0830 | 2.5631 | 3.1218 | 1.8250 | H8 | 2.2157 | 2.3332 | 2.2120 | 1.0846 | 3.1218 | 2.5028 | 1.8250 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C4 | 59.858 | N1 | C3 | H5 | 114.694 | |
N1 | C3 | H6 | 118.826 | N1 | C4 | C3 | 59.858 | |
N1 | C4 | H7 | 114.694 | N1 | C4 | H8 | 118.826 | |
H2 | N1 | C3 | 108.881 | H2 | N1 | C4 | 108.881 | |
C3 | N1 | C4 | 60.284 | C3 | C4 | H7 | 119.849 | |
C3 | C4 | H8 | 117.981 | C4 | C3 | H5 | 119.849 | |
C4 | C3 | H6 | 117.981 | H5 | C3 | H6 | 114.689 | |
H7 | C4 | H8 | 114.689 |
Electronic state