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 | -421.000962 |
Energy at 298.15K | -421.008759 |
HF Energy | -420.559742 |
Nuclear repulsion energy | 112.874464 |
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' | 3123 | 2990 | 16.95 | |||
2 | A' | 3119 | 2987 | 30.15 | |||
3 | A' | 3037 | 2908 | 20.24 | |||
4 | A' | 2330 | 2231 | 101.02 | |||
5 | A' | 1511 | 1447 | 5.01 | |||
6 | A' | 1509 | 1445 | 15.00 | |||
7 | A' | 1396 | 1336 | 2.14 | |||
8 | A' | 1044 | 999 | 46.10 | |||
9 | A' | 1002 | 959 | 39.30 | |||
10 | A' | 736 | 704 | 3.25 | |||
11 | A' | 683 | 654 | 3.04 | |||
12 | A' | 269 | 258 | 0.59 | |||
13 | A' | 191 | 182 | 0.19 | |||
14 | A" | 3123 | 2990 | 9.38 | |||
15 | A" | 3120 | 2987 | 0.03 | |||
16 | A" | 3038 | 2909 | 21.23 | |||
17 | A" | 1501 | 1437 | 11.01 | |||
18 | A" | 1495 | 1431 | 1.02 | |||
19 | A" | 1377 | 1319 | 4.70 | |||
20 | A" | 1049 | 1004 | 30.66 | |||
21 | A" | 865 | 828 | 0.75 | |||
22 | A" | 739 | 708 | 4.76 | |||
23 | A" | 726 | 695 | 11.31 | |||
24 | A" | 174 | 167 | 0.01 |
A | B | C |
---|---|---|
0.52880 | 0.23255 | 0.17885 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.670 | 0.000 |
H2 | 1.364 | -0.937 | 0.000 |
C3 | -0.038 | 0.530 | 1.418 |
C4 | -0.038 | 0.530 | -1.418 |
H5 | -1.029 | 0.991 | 1.505 |
H6 | -1.029 | 0.991 | -1.505 |
H7 | 0.157 | -0.003 | 2.355 |
H8 | 0.157 | -0.003 | -2.355 |
H9 | 0.706 | 1.326 | 1.308 |
H10 | 0.706 | 1.326 | -1.308 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4275 | 1.8575 | 1.8575 | 2.4500 | 2.4500 | 2.4552 | 2.4552 | 2.4996 | 2.4996 | H2 | 1.4275 | 2.4759 | 2.4759 | 3.4214 | 3.4214 | 2.8059 | 2.8059 | 2.6953 | 2.6953 | C3 | 1.8575 | 2.4759 | 2.8357 | 1.0957 | 3.1199 | 1.0954 | 3.8150 | 1.0954 | 2.9354 | C4 | 1.8575 | 2.4759 | 2.8357 | 3.1199 | 1.0957 | 3.8150 | 1.0954 | 2.9354 | 1.0954 | H5 | 2.4500 | 3.4214 | 1.0957 | 3.1199 | 3.0092 | 1.7654 | 4.1578 | 1.7779 | 3.3213 | H6 | 2.4500 | 3.4214 | 3.1199 | 1.0957 | 3.0092 | 4.1578 | 1.7654 | 3.3213 | 1.7779 | H7 | 2.4552 | 2.8059 | 1.0954 | 3.8150 | 1.7654 | 4.1578 | 4.7093 | 1.7784 | 3.9344 | H8 | 2.4552 | 2.8059 | 3.8150 | 1.0954 | 4.1578 | 1.7654 | 4.7093 | 3.9344 | 1.7784 | H9 | 2.4996 | 2.6953 | 1.0954 | 2.9354 | 1.7779 | 3.3213 | 1.7784 | 3.9344 | 2.6154 | H10 | 2.4996 | 2.6953 | 2.9354 | 1.0954 | 3.3213 | 1.7779 | 3.9344 | 1.7784 | 2.6154 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 109.396 | P1 | C3 | H7 | 109.787 | |
P1 | C3 | H9 | 113.115 | P1 | C4 | H6 | 109.396 | |
P1 | C4 | H8 | 109.787 | P1 | C4 | H10 | 113.115 | |
H2 | P1 | C3 | 96.951 | H2 | P1 | C4 | 96.951 | |
C3 | P1 | C4 | 99.513 | H5 | C3 | H7 | 107.363 | |
H5 | C3 | H9 | 108.469 | H6 | C4 | H8 | 107.363 | |
H6 | C4 | H10 | 108.469 | H7 | C3 | H9 | 108.539 | |
H8 | C4 | H10 | 108.539 |