Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -21.784714 |
Energy at 298.15K | -21.792442 |
HF Energy | -21.403868 |
Nuclear repulsion energy | 43.905022 |
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' | 3176 | 3026 | 15.83 | |||
2 | A' | 3170 | 3021 | 31.61 | |||
3 | A' | 3063 | 2919 | 21.19 | |||
4 | A' | 2386 | 2273 | 96.02 | |||
5 | A' | 1521 | 1449 | 10.84 | |||
6 | A' | 1520 | 1448 | 9.99 | |||
7 | A' | 1378 | 1313 | 1.41 | |||
8 | A' | 1032 | 983 | 27.92 | |||
9 | A' | 988 | 941 | 31.02 | |||
10 | A' | 729 | 695 | 2.63 | |||
11 | A' | 676 | 644 | 1.79 | |||
12 | A' | 260 | 247 | 0.39 | |||
13 | A' | 189 | 180 | 0.16 | |||
14 | A" | 3176 | 3026 | 9.28 | |||
15 | A" | 3172 | 3022 | 0.05 | |||
16 | A" | 3066 | 2921 | 22.17 | |||
17 | A" | 1512 | 1440 | 9.15 | |||
18 | A" | 1506 | 1435 | 3.51 | |||
19 | A" | 1359 | 1295 | 1.85 | |||
20 | A" | 1036 | 987 | 23.57 | |||
21 | A" | 852 | 812 | 0.25 | |||
22 | A" | 732 | 698 | 7.30 | |||
23 | A" | 717 | 683 | 6.54 | |||
24 | A" | 157 | 150 | 0.02 |
A | B | C |
---|---|---|
0.51963 | 0.23021 | 0.17656 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.677 | 0.000 |
H2 | 1.373 | -0.944 | 0.000 |
C3 | -0.038 | 0.538 | 1.428 |
C4 | -0.038 | 0.538 | -1.428 |
H5 | -1.032 | 0.991 | 1.502 |
H6 | -1.032 | 0.991 | -1.502 |
H7 | 0.159 | 0.003 | 2.362 |
H8 | 0.159 | 0.003 | -2.362 |
H9 | 0.706 | 1.331 | 1.305 |
H10 | 0.706 | 1.331 | -1.305 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4365 | 1.8744 | 1.8744 | 2.4545 | 2.4545 | 2.4653 | 2.4653 | 2.5073 | 2.5073 | H2 | 1.4365 | 2.4950 | 2.4950 | 3.4327 | 3.4327 | 2.8191 | 2.8191 | 2.7057 | 2.7057 | C3 | 1.8744 | 2.4950 | 2.8552 | 1.0947 | 3.1265 | 1.0943 | 3.8319 | 1.0945 | 2.9407 | C4 | 1.8744 | 2.4950 | 2.8552 | 3.1265 | 1.0947 | 3.8319 | 1.0943 | 2.9407 | 1.0945 | H5 | 2.4545 | 3.4327 | 1.0947 | 3.1265 | 3.0037 | 1.7703 | 4.1619 | 1.7818 | 3.3184 | H6 | 2.4545 | 3.4327 | 3.1265 | 1.0947 | 3.0037 | 4.1619 | 1.7703 | 3.3184 | 1.7818 | H7 | 2.4653 | 2.8191 | 1.0943 | 3.8319 | 1.7703 | 4.1619 | 4.7232 | 1.7835 | 3.9375 | H8 | 2.4653 | 2.8191 | 3.8319 | 1.0943 | 4.1619 | 1.7703 | 4.7232 | 3.9375 | 1.7835 | H9 | 2.5073 | 2.7057 | 1.0945 | 2.9407 | 1.7818 | 3.3184 | 1.7835 | 3.9375 | 2.6091 | H10 | 2.5073 | 2.7057 | 2.9407 | 1.0945 | 3.3184 | 1.7818 | 3.9375 | 1.7835 | 2.6091 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.658 | P1 | C3 | H7 | 109.464 | |
P1 | C3 | H9 | 112.578 | P1 | C4 | H6 | 108.658 | |
P1 | C4 | H8 | 109.464 | P1 | C4 | H10 | 112.578 | |
H2 | P1 | C3 | 96.912 | H2 | P1 | C4 | 96.912 | |
C3 | P1 | C4 | 99.217 | H5 | C3 | H7 | 107.939 | |
H5 | C3 | H9 | 108.952 | H6 | C4 | H8 | 107.939 | |
H6 | C4 | H10 | 108.952 | H7 | C3 | H9 | 109.140 | |
H8 | C4 | H10 | 109.140 |