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 | C2v | 1A1 |
hartrees | |
---|---|
Energy at 0K | -115.436885 |
Energy at 298.15K | -115.440092 |
HF Energy | -115.159795 |
Nuclear repulsion energy | 62.881744 |
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 | 3368 | 3192 | 0.16 | 117.98 | 0.12 | 0.22 |
2 | A1 | 3164 | 2999 | 28.12 | 93.33 | 0.15 | 0.26 |
3 | A1 | 1661 | 1575 | 13.13 | 10.14 | 0.46 | 0.63 |
4 | A1 | 1582 | 1500 | 0.00 | 15.67 | 0.23 | 0.38 |
5 | A1 | 1133 | 1074 | 1.12 | 5.10 | 0.15 | 0.26 |
6 | A1 | 937 | 888 | 2.11 | 12.45 | 0.47 | 0.64 |
7 | A2 | 1058 | 1003 | 0.00 | 19.24 | 0.75 | 0.86 |
8 | A2 | 863 | 818 | 0.00 | 0.01 | 0.75 | 0.86 |
9 | B1 | 3251 | 3082 | 34.14 | 64.29 | 0.75 | 0.86 |
10 | B1 | 1139 | 1080 | 2.07 | 4.10 | 0.75 | 0.86 |
11 | B1 | 622 | 589 | 96.54 | 1.45 | 0.75 | 0.86 |
12 | B2 | 3319 | 3147 | 0.00 | 61.09 | 0.75 | 0.86 |
13 | B2 | 1141 | 1081 | 0.23 | 0.00 | 0.75 | 0.86 |
14 | B2 | 1109 | 1051 | 69.20 | 1.09 | 0.75 | 0.86 |
15 | B2 | 704 | 667 | 6.60 | 16.50 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.98933 | 0.69839 | 0.44620 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.891 |
C2 | 0.000 | 0.656 | -0.513 |
C3 | 0.000 | -0.656 | -0.513 |
H4 | 0.000 | 1.576 | -1.064 |
H5 | 0.000 | -1.576 | -1.064 |
H6 | 0.918 | 0.000 | 1.469 |
H7 | -0.918 | 0.000 | 1.469 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5492 | 1.5492 | 2.5107 | 2.5107 | 1.0847 | 1.0847 | C2 | 1.5492 | 1.3124 | 1.0722 | 2.2992 | 2.2800 | 2.2800 | C3 | 1.5492 | 1.3124 | 2.2992 | 1.0722 | 2.2800 | 2.2800 | H4 | 2.5107 | 1.0722 | 2.2992 | 3.1519 | 3.1207 | 3.1207 | H5 | 2.5107 | 2.2992 | 1.0722 | 3.1519 | 3.1207 | 3.1207 | H6 | 1.0847 | 2.2800 | 2.2800 | 3.1207 | 3.1207 | 1.8358 | H7 | 1.0847 | 2.2800 | 2.2800 | 3.1207 | 3.1207 | 1.8358 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 64.939 | C1 | C2 | H4 | 145.990 | |
C1 | C3 | C2 | 64.939 | C1 | C3 | H5 | 145.990 | |
C2 | C1 | C3 | 50.123 | C2 | C1 | H6 | 118.858 | |
C2 | C1 | H7 | 118.858 | C2 | C3 | H5 | 149.071 | |
C3 | C1 | H6 | 118.858 | C3 | C1 | H7 | 118.858 | |
C3 | C2 | H4 | 149.071 | H6 | C1 | H7 | 115.611 |