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 | C2 | 2A |
hartrees | |
---|---|
Energy at 0K | -118.157824 |
Energy at 298.15K | -118.164101 |
HF Energy | -117.667273 |
Nuclear repulsion energy | 75.463672 |
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' | 3233 | 3067 | 27.19 | |||
2 | A' | 3168 | 3005 | 18.63 | |||
3 | A' | 3112 | 2952 | 44.77 | |||
4 | A' | 3029 | 2873 | 33.20 | |||
5 | A' | 1514 | 1436 | 4.72 | |||
6 | A' | 1503 | 1426 | 15.24 | |||
7 | A' | 1429 | 1356 | 4.96 | |||
8 | A' | 1198 | 1136 | 2.04 | |||
9 | A' | 1058 | 1003 | 0.14 | |||
10 | A' | 910 | 863 | 1.75 | |||
11 | A' | 437 | 414 | 20.54 | |||
12 | A' | 361 | 343 | 4.80 | |||
13 | A' | 162 | 154 | 0.12 | |||
14 | A" | 3169 | 3006 | 19.26 | |||
15 | A" | 3112 | 2952 | 4.94 | |||
16 | A" | 3027 | 2871 | 25.53 | |||
17 | A" | 1503 | 1426 | 0.47 | |||
18 | A" | 1492 | 1415 | 1.97 | |||
19 | A" | 1439 | 1365 | 10.27 | |||
20 | A" | 1384 | 1313 | 1.53 | |||
21 | A" | 1178 | 1118 | 0.04 | |||
22 | A" | 949 | 900 | 0.43 | |||
23 | A" | 947 | 898 | 0.68 | |||
24 | A" | 115 | 109 | 0.01 |
A | B | C |
---|---|---|
1.23419 | 0.28001 | 0.24991 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.015 | 0.548 | 0.000 |
C2 | -0.015 | -0.201 | 1.292 |
C3 | -0.015 | -0.201 | -1.292 |
H4 | 0.329 | 1.577 | 0.000 |
H5 | -0.768 | -0.996 | 1.284 |
H6 | -0.768 | -0.996 | -1.284 |
H7 | 0.956 | -0.687 | 1.476 |
H8 | -0.217 | 0.455 | 2.142 |
H9 | 0.956 | -0.687 | -1.476 |
H10 | -0.217 | 0.455 | -2.142 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4927 | 1.4927 | 1.0848 | 2.1441 | 2.1441 | 2.1552 | 2.1534 | 2.1552 | 2.1534 | C2 | 1.4927 | 2.5833 | 2.2236 | 1.0954 | 2.7985 | 1.1011 | 1.0926 | 2.9730 | 3.5014 | C3 | 1.4927 | 2.5833 | 2.2236 | 2.7985 | 1.0954 | 2.9730 | 3.5014 | 1.1011 | 1.0926 | H4 | 1.0848 | 2.2236 | 2.2236 | 3.0769 | 3.0769 | 2.7741 | 2.4786 | 2.7741 | 2.4786 | H5 | 2.1441 | 1.0954 | 2.7985 | 3.0769 | 2.5671 | 1.7617 | 1.7734 | 3.2684 | 3.7606 | H6 | 2.1441 | 2.7985 | 1.0954 | 3.0769 | 2.5671 | 3.2684 | 3.7606 | 1.7617 | 1.7734 | H7 | 2.1552 | 1.1011 | 2.9730 | 2.7741 | 1.7617 | 3.2684 | 1.7673 | 2.9521 | 3.9711 | H8 | 2.1534 | 1.0926 | 3.5014 | 2.4786 | 1.7734 | 3.7606 | 1.7673 | 3.9711 | 4.2838 | H9 | 2.1552 | 2.9730 | 1.1011 | 2.7741 | 3.2684 | 1.7617 | 2.9521 | 3.9711 | 1.7673 | H10 | 2.1534 | 3.5014 | 1.0926 | 2.4786 | 3.7606 | 1.7734 | 3.9711 | 4.2838 | 1.7673 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.947 | C1 | C2 | H7 | 111.489 | |
C1 | C2 | H8 | 111.878 | C1 | C3 | H6 | 110.947 | |
C1 | C3 | H9 | 111.489 | C1 | C3 | H10 | 111.878 | |
C2 | C1 | C3 | 119.839 | C2 | C1 | H4 | 118.387 | |
C3 | C1 | H4 | 118.387 | H5 | C2 | H7 | 106.654 | |
H5 | C2 | H8 | 108.297 | H6 | C3 | H9 | 106.654 | |
H6 | C3 | H10 | 108.297 | H7 | C2 | H8 | 107.342 | |
H9 | C3 | H10 | 107.342 |