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 | -207.101510 |
Energy at 298.15K | |
HF Energy | -206.675643 |
Nuclear repulsion energy | 102.026538 |
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' | 3131 | 3004 | 15.66 | |||
2 | A' | 3033 | 2910 | 39.66 | |||
3 | A' | 2350 | 2255 | 1035.76 | |||
4 | A' | 1550 | 1487 | 5.80 | |||
5 | A' | 1518 | 1457 | 37.57 | |||
6 | A' | 1460 | 1401 | 4.48 | |||
7 | A' | 1181 | 1134 | 19.41 | |||
8 | A' | 839 | 805 | 38.57 | |||
9 | A' | 543 | 521 | 37.25 | |||
10 | A' | 164 | 157 | 20.59 | |||
11 | A" | 3103 | 2977 | 21.08 | |||
12 | A" | 1556 | 1493 | 7.34 | |||
13 | A" | 1172 | 1124 | 0.72 | |||
14 | A" | 486 | 467 | 32.97 | |||
15 | A" | 75 | 72 | 6.38 |
A | B | C |
---|---|---|
3.43914 | 0.13467 | 0.13291 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.163 | 1.386 | 0.000 |
N2 | 0.000 | 0.514 | 0.000 |
C3 | -0.464 | -0.597 | 0.000 |
O4 | -1.070 | -1.649 | 0.000 |
H5 | 0.818 | 2.428 | 0.000 |
H6 | 1.776 | 1.212 | 0.898 |
H7 | 1.776 | 1.212 | -0.898 |
C1 | N2 | C3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4532 | 2.5648 | 3.7677 | 1.0974 | 1.1010 | 1.1010 | N2 | 1.4532 | 1.2042 | 2.4132 | 2.0812 | 2.1085 | 2.1085 | C3 | 2.5648 | 1.2042 | 1.2139 | 3.2854 | 3.0155 | 3.0155 | O4 | 3.7677 | 2.4132 | 1.2139 | 4.4927 | 4.1337 | 4.1337 | H5 | 1.0974 | 2.0812 | 3.2854 | 4.4927 | 1.7897 | 1.7897 | H6 | 1.1010 | 2.1085 | 3.0155 | 4.1337 | 1.7897 | 1.7951 | H7 | 1.1010 | 2.1085 | 3.0155 | 4.1337 | 1.7897 | 1.7951 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 149.523 | N2 | C1 | H5 | 108.562 | |
N2 | C1 | H6 | 110.516 | N2 | C1 | H7 | 110.516 | |
N2 | C3 | O4 | 172.677 | H5 | C1 | H6 | 108.999 | |
H5 | C1 | H7 | 108.999 | H6 | C1 | H7 | 109.214 |