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 | -171.279735 |
Energy at 298.15K | |
HF Energy | -170.875879 |
Nuclear repulsion energy | 101.107394 |
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' | 3165 | 3007 | 22.88 | 66.00 | 0.72 | 0.84 |
2 | A' | 3076 | 2923 | 18.80 | 85.17 | 0.01 | 0.03 |
3 | A' | 3073 | 2920 | 9.08 | 110.41 | 0.08 | 0.15 |
4 | A' | 2104 | 1999 | 1.86 | 24.85 | 0.28 | 0.44 |
5 | A' | 1577 | 1498 | 6.75 | 11.31 | 0.74 | 0.85 |
6 | A' | 1556 | 1478 | 5.32 | 22.55 | 0.72 | 0.84 |
7 | A' | 1491 | 1417 | 2.20 | 2.56 | 0.74 | 0.85 |
8 | A' | 1411 | 1340 | 1.39 | 6.49 | 0.67 | 0.81 |
9 | A' | 1134 | 1077 | 5.40 | 2.96 | 0.22 | 0.36 |
10 | A' | 1035 | 983 | 0.52 | 7.24 | 0.45 | 0.62 |
11 | A' | 831 | 790 | 0.30 | 6.45 | 0.18 | 0.30 |
12 | A' | 510 | 485 | 1.56 | 1.52 | 0.35 | 0.51 |
13 | A' | 188 | 179 | 2.77 | 3.12 | 0.74 | 0.85 |
14 | A" | 3170 | 3012 | 22.98 | 29.77 | 0.75 | 0.86 |
15 | A" | 3116 | 2961 | 4.10 | 85.25 | 0.75 | 0.86 |
16 | A" | 1570 | 1492 | 7.38 | 22.17 | 0.75 | 0.86 |
17 | A" | 1335 | 1269 | 0.01 | 11.81 | 0.75 | 0.86 |
18 | A" | 1170 | 1112 | 0.70 | 0.20 | 0.75 | 0.86 |
19 | A" | 824 | 783 | 3.03 | 0.23 | 0.75 | 0.86 |
20 | A" | 341 | 324 | 0.00 | 2.80 | 0.75 | 0.86 |
21 | A" | 214 | 203 | 0.73 | 1.36 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.91162 | 0.15071 | 0.13594 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.533 | 0.585 | 0.000 |
C2 | 0.000 | 0.828 | 0.000 |
C3 | -0.777 | -0.434 | 0.000 |
N4 | -1.384 | -1.470 | 0.000 |
H5 | 2.060 | 1.547 | 0.000 |
H6 | 1.837 | 0.020 | 0.890 |
H7 | 1.837 | 0.020 | -0.890 |
H8 | -0.287 | 1.417 | 0.883 |
H9 | -0.287 | 1.417 | -0.883 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5518 | 2.5246 | 3.5681 | 1.0975 | 1.0970 | 1.0970 | 2.1873 | 2.1873 | C2 | 1.5518 | 1.4822 | 2.6830 | 2.1822 | 2.1951 | 2.1951 | 1.0999 | 1.0999 | C3 | 2.5246 | 1.4822 | 1.2009 | 3.4608 | 2.7986 | 2.7986 | 2.1089 | 2.1089 | N4 | 3.5681 | 2.6830 | 1.2009 | 4.5793 | 3.6590 | 3.6590 | 3.2127 | 3.2127 | H5 | 1.0975 | 2.1822 | 3.4608 | 4.5793 | 1.7815 | 1.7815 | 2.5114 | 2.5114 | H6 | 1.0970 | 2.1951 | 2.7986 | 3.6590 | 1.7815 | 1.7799 | 2.5422 | 3.0995 | H7 | 1.0970 | 2.1951 | 2.7986 | 3.6590 | 1.7815 | 1.7799 | 3.0995 | 2.5422 | H8 | 2.1873 | 1.0999 | 2.1089 | 3.2127 | 2.5114 | 2.5422 | 3.0995 | 1.7667 | H9 | 2.1873 | 1.0999 | 2.1089 | 3.2127 | 2.5114 | 3.0995 | 2.5422 | 1.7667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.611 | C1 | C2 | H8 | 109.982 | |
C1 | C2 | H9 | 109.982 | C2 | C1 | H5 | 109.720 | |
C2 | C1 | H6 | 110.768 | C2 | C1 | H7 | 110.768 | |
C2 | C3 | N4 | 178.722 | C3 | C2 | H8 | 108.614 | |
C3 | C2 | H9 | 108.614 | H5 | C1 | H6 | 108.544 | |
H5 | C1 | H7 | 108.544 | H6 | C1 | H7 | 108.433 | |
H8 | C2 | H9 | 106.856 |