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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -460.200364 |
Energy at 298.15K | -460.210082 |
HF Energy | -459.584188 |
Nuclear repulsion energy | 177.101895 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3205 | 2982 | 44.03 | |||
2 | A1 | 3112 | 2896 | 34.69 | |||
3 | A1 | 1516 | 1411 | 12.33 | |||
4 | A1 | 1407 | 1310 | 4.04 | |||
5 | A1 | 1010 | 940 | 28.96 | |||
6 | A1 | 678 | 631 | 0.73 | |||
7 | A1 | 290 | 270 | 1.66 | |||
8 | A2 | 3222 | 2998 | 0.00 | |||
9 | A2 | 1502 | 1397 | 0.00 | |||
10 | A2 | 820 | 763 | 0.00 | |||
11 | A2 | 160 | 149 | 0.00 | |||
12 | E | 3222 | 2998 | 16.48 | |||
12 | E | 3222 | 2998 | 16.48 | |||
13 | E | 3205 | 2983 | 4.45 | |||
13 | E | 3205 | 2983 | 4.45 | |||
14 | E | 3114 | 2897 | 20.27 | |||
14 | E | 3114 | 2897 | 20.27 | |||
15 | E | 1516 | 1411 | 10.66 | |||
15 | E | 1516 | 1411 | 10.66 | |||
16 | E | 1504 | 1399 | 5.70 | |||
16 | E | 1504 | 1399 | 5.70 | |||
17 | E | 1382 | 1286 | 5.39 | |||
17 | E | 1382 | 1286 | 5.39 | |||
18 | E | 996 | 927 | 18.32 | |||
18 | E | 996 | 927 | 18.32 | |||
19 | E | 875 | 814 | 0.00 | |||
19 | E | 875 | 814 | 0.00 | |||
20 | E | 739 | 687 | 13.07 | |||
20 | E | 739 | 687 | 13.07 | |||
21 | E | 255 | 237 | 0.36 | |||
21 | E | 255 | 237 | 0.36 | |||
22 | E | 196 | 183 | 0.00 | |||
22 | E | 196 | 183 | 0.00 |
A | B | C |
---|---|---|
0.19228 | 0.19228 | 0.12358 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.605 |
C2 | 0.000 | 1.629 | -0.279 |
C3 | 1.411 | -0.814 | -0.279 |
C4 | -1.411 | -0.814 | -0.279 |
H5 | 0.000 | 1.504 | -1.364 |
H6 | -0.879 | 2.204 | 0.007 |
H7 | 0.879 | 2.204 | 0.007 |
H8 | 1.303 | -0.752 | -1.364 |
H9 | 2.349 | -0.341 | 0.007 |
H10 | 1.469 | -1.864 | 0.007 |
H11 | -1.303 | -0.752 | -1.364 |
H12 | -1.469 | -1.864 | 0.007 |
H13 | -2.349 | -0.341 | 0.007 |
P1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.8531 | 1.8531 | 1.8531 | 2.4772 | 2.4471 | 2.4471 | 2.4772 | 2.4471 | 2.4471 | 2.4772 | 2.4471 | 2.4471 | C2 | 1.8531 | 2.8212 | 2.8212 | 1.0916 | 1.0892 | 1.0892 | 2.9227 | 3.0784 | 3.7997 | 2.9227 | 3.7997 | 3.0784 | C3 | 1.8531 | 2.8212 | 2.8212 | 2.9227 | 3.7997 | 3.0784 | 1.0916 | 1.0892 | 1.0892 | 2.9227 | 3.0784 | 3.7997 | C4 | 1.8531 | 2.8212 | 2.8212 | 2.9227 | 3.0784 | 3.7997 | 2.9227 | 3.7997 | 3.0784 | 1.0916 | 1.0892 | 1.0892 | H5 | 2.4772 | 1.0916 | 2.9227 | 2.9227 | 1.7727 | 1.7727 | 2.6055 | 3.2862 | 3.9218 | 2.6055 | 3.9218 | 3.2862 | H6 | 2.4471 | 1.0892 | 3.7997 | 3.0784 | 1.7727 | 1.7586 | 3.9218 | 4.1104 | 4.6971 | 3.2862 | 4.1104 | 2.9385 | H7 | 2.4471 | 1.0892 | 3.0784 | 3.7997 | 1.7727 | 1.7586 | 3.2862 | 2.9385 | 4.1104 | 3.9218 | 4.6971 | 4.1104 | H8 | 2.4772 | 2.9227 | 1.0916 | 2.9227 | 2.6055 | 3.9218 | 3.2862 | 1.7727 | 1.7727 | 2.6055 | 3.2862 | 3.9218 | H9 | 2.4471 | 3.0784 | 1.0892 | 3.7997 | 3.2862 | 4.1104 | 2.9385 | 1.7727 | 1.7586 | 3.9218 | 4.1104 | 4.6971 | H10 | 2.4471 | 3.7997 | 1.0892 | 3.0784 | 3.9218 | 4.6971 | 4.1104 | 1.7727 | 1.7586 | 3.2862 | 2.9385 | 4.1104 | H11 | 2.4772 | 2.9227 | 2.9227 | 1.0916 | 2.6055 | 3.2862 | 3.9218 | 2.6055 | 3.9218 | 3.2862 | 1.7727 | 1.7727 | H12 | 2.4471 | 3.7997 | 3.0784 | 1.0892 | 3.9218 | 4.1104 | 4.6971 | 3.2862 | 4.1104 | 2.9385 | 1.7727 | 1.7586 | H13 | 2.4471 | 3.0784 | 3.7997 | 1.0892 | 3.2862 | 2.9385 | 4.1104 | 3.9218 | 4.6971 | 4.1104 | 1.7727 | 1.7586 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H5 | 111.930 | P1 | C2 | H6 | 109.811 | |
P1 | C2 | H7 | 109.811 | P1 | C3 | H8 | 111.930 | |
P1 | C3 | H9 | 109.811 | P1 | C3 | H10 | 109.811 | |
P1 | C4 | H11 | 111.930 | P1 | C4 | H12 | 109.811 | |
P1 | C4 | H13 | 109.811 | C2 | P1 | C3 | 99.143 | |
C2 | P1 | C4 | 99.143 | C3 | P1 | C4 | 99.143 | |
H5 | C2 | H6 | 108.759 | H5 | C2 | H7 | 108.759 | |
H6 | C2 | H7 | 107.665 | H8 | C3 | H9 | 108.759 | |
H8 | C3 | H10 | 108.759 | H9 | C3 | H10 | 107.665 | |
H11 | C4 | H12 | 108.759 | H11 | C4 | H13 | 108.759 | |
H12 | C4 | H13 | 107.665 |