Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -132.407750 |
Energy at 298.15K | -132.410793 |
HF Energy | -131.883288 |
Nuclear repulsion energy | 63.635281 |
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' | 3263 | 3079 | 0.47 | |||
2 | A' | 3152 | 2974 | 15.27 | |||
3 | A' | 1654 | 1561 | 5.57 | |||
4 | A' | 1517 | 1431 | 0.37 | |||
5 | A' | 1302 | 1228 | 7.39 | |||
6 | A' | 1052 | 992 | 0.27 | |||
7 | A' | 1003 | 947 | 50.12 | |||
8 | A' | 684 | 646 | 10.49 | |||
9 | A" | 3257 | 3072 | 10.51 | |||
10 | A" | 1123 | 1059 | 1.62 | |||
11 | A" | 995 | 938 | 0.73 | |||
12 | A" | 787 | 743 | 17.52 |
A | B | C |
---|---|---|
1.17804 | 0.74678 | 0.50378 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.865 | -0.175 | 0.000 |
C2 | 0.000 | 0.748 | 0.000 |
C3 | 0.659 | -0.531 | 0.000 |
H4 | 0.033 | 1.827 | 0.000 |
H5 | 1.034 | -0.955 | 0.921 |
H6 | 1.034 | -0.955 | -0.921 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2648 | 1.5651 | 2.1933 | 2.2501 | 2.2501 | C2 | 1.2648 | 1.4386 | 1.0789 | 2.1951 | 2.1951 | C3 | 1.5651 | 1.4386 | 2.4390 | 1.0813 | 1.0813 | H4 | 2.1933 | 1.0789 | 2.4390 | 3.0965 | 3.0965 | H5 | 2.2501 | 2.1951 | 1.0813 | 3.0965 | 1.8426 | H6 | 2.2501 | 2.1951 | 1.0813 | 3.0965 | 1.8426 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 70.414 | N1 | C2 | H4 | 138.584 | |
N1 | C3 | C2 | 49.586 | N1 | C3 | H5 | 115.254 | |
N1 | C3 | H6 | 115.254 | C2 | N1 | C3 | 60.000 | |
C2 | C3 | N1 | 49.586 | C2 | C3 | H5 | 120.506 | |
C2 | C3 | H6 | 120.506 | C3 | C2 | H4 | 151.002 | |
H5 | C3 | H6 | 116.860 |