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 | -475.434456 |
Energy at 298.15K | |
HF Energy | -475.326485 |
Nuclear repulsion energy | 110.136045 |
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 | 3163 | 3163 | 9.91 | 92.71 | 0.70 | 0.82 |
2 | A1 | 3074 | 3074 | 25.99 | 201.76 | 0.00 | 0.00 |
3 | A1 | 1577 | 1577 | 0.54 | 36.86 | 0.75 | 0.86 |
4 | A1 | 1455 | 1455 | 0.61 | 6.16 | 0.22 | 0.37 |
5 | A1 | 1107 | 1107 | 21.22 | 9.09 | 0.63 | 0.77 |
6 | A1 | 686 | 686 | 3.15 | 16.68 | 0.17 | 0.29 |
7 | A1 | 269 | 269 | 0.07 | 2.15 | 0.63 | 0.77 |
8 | A2 | 3151 | 3151 | 0.00 | 11.77 | 0.75 | 0.86 |
9 | A2 | 1555 | 1555 | 0.00 | 50.46 | 0.75 | 0.86 |
10 | A2 | 1009 | 1009 | 0.00 | 8.24 | 0.75 | 0.86 |
11 | A2 | 195 | 195 | 0.00 | 0.07 | 0.75 | 0.86 |
12 | B1 | 3146 | 3146 | 29.90 | 104.57 | 0.75 | 0.86 |
13 | B1 | 1564 | 1564 | 22.17 | 0.00 | 0.75 | 0.86 |
14 | B1 | 1045 | 1045 | 11.12 | 7.20 | 0.75 | 0.86 |
15 | B1 | 188 | 188 | 1.18 | 0.01 | 0.75 | 0.86 |
16 | B2 | 3164 | 3164 | 3.32 | 47.32 | 0.75 | 0.86 |
17 | B2 | 3077 | 3077 | 22.24 | 0.04 | 0.75 | 0.86 |
18 | B2 | 1568 | 1568 | 21.99 | 0.01 | 0.75 | 0.86 |
19 | B2 | 1432 | 1432 | 1.10 | 7.57 | 0.75 | 0.86 |
20 | B2 | 971 | 971 | 0.60 | 2.55 | 0.75 | 0.86 |
21 | B2 | 736 | 736 | 0.08 | 9.56 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.58027 | 0.25035 | 0.18740 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.670 |
C2 | 0.000 | 1.383 | -0.520 |
C3 | 0.000 | -1.383 | -0.520 |
H4 | 0.000 | 2.311 | 0.057 |
H5 | 0.000 | -2.311 | 0.057 |
H6 | 0.893 | 1.357 | -1.148 |
H7 | -0.893 | 1.357 | -1.148 |
H8 | -0.893 | -1.357 | -1.148 |
H9 | 0.893 | -1.357 | -1.148 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
S1 | 1.8246 | 1.8246 | 2.3906 | 2.3906 | 2.4381 | 2.4381 | 2.4381 | 2.4381 | C2 | 1.8246 | 2.7670 | 1.0919 | 3.7389 | 1.0924 | 1.0924 | 2.9499 | 2.9499 | C3 | 1.8246 | 2.7670 | 3.7389 | 1.0919 | 2.9499 | 2.9499 | 1.0924 | 1.0924 | H4 | 2.3906 | 1.0919 | 3.7389 | 4.6213 | 1.7777 | 1.7777 | 3.9624 | 3.9624 | H5 | 2.3906 | 3.7389 | 1.0919 | 4.6213 | 3.9624 | 3.9624 | 1.7777 | 1.7777 | H6 | 2.4381 | 1.0924 | 2.9499 | 1.7777 | 3.9624 | 1.7860 | 3.2487 | 2.7137 | H7 | 2.4381 | 1.0924 | 2.9499 | 1.7777 | 3.9624 | 1.7860 | 2.7137 | 3.2487 | H8 | 2.4381 | 2.9499 | 1.0924 | 3.9624 | 1.7777 | 3.2487 | 2.7137 | 1.7860 | H9 | 2.4381 | 2.9499 | 1.0924 | 3.9624 | 1.7777 | 2.7137 | 3.2487 | 1.7860 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H4 | 107.428 | S1 | C2 | H6 | 110.896 | |
S1 | C2 | H7 | 110.896 | S1 | C3 | H5 | 107.428 | |
S1 | C3 | H8 | 110.896 | S1 | C3 | H9 | 110.896 | |
C2 | S1 | C3 | 98.618 | H4 | C2 | H6 | 108.945 | |
H4 | C2 | H7 | 108.945 | H5 | C3 | H8 | 108.945 | |
H5 | C3 | H9 | 108.945 | H6 | C2 | H7 | 109.665 | |
H8 | C3 | H9 | 109.665 |