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 | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -129.290775 |
Energy at 298.15K | -129.301359 |
HF Energy | -128.624754 |
Nuclear repulsion energy | 135.971764 |
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 | 2747 | 2565 | 22.76 | |||
2 | A1 | 2733 | 2552 | 22.22 | |||
3 | A1 | 2022 | 1888 | 18.72 | |||
4 | A1 | 1187 | 1108 | 3.51 | |||
5 | A1 | 1028 | 960 | 0.56 | |||
6 | A1 | 830 | 775 | 2.32 | |||
7 | A1 | 727 | 679 | 0.10 | |||
8 | A2 | 1505 | 1405 | 0.00 | |||
9 | A2 | 874 | 816 | 0.00 | |||
10 | B1 | 1975 | 1844 | 0.00 | |||
11 | B1 | 1055 | 985 | 0.00 | |||
12 | B1 | 775 | 724 | 0.00 | |||
13 | B1 | 620 | 579 | 0.00 | |||
14 | B2 | 2725 | 2544 | 0.00 | |||
15 | B2 | 1733 | 1618 | 0.00 | |||
16 | B2 | 823 | 768 | 0.00 | |||
17 | B2 | 726 | 678 | 0.00 | |||
18 | B2 | 486 | 454 | 0.00 | |||
19 | E | 2733 | 2552 | 107.83 | |||
19 | E | 2733 | 2552 | 107.83 | |||
20 | E | 1978 | 1847 | 28.51 | |||
20 | E | 1978 | 1847 | 28.51 | |||
21 | E | 1593 | 1488 | 106.04 | |||
21 | E | 1593 | 1488 | 106.04 | |||
22 | E | 1101 | 1028 | 6.83 | |||
22 | E | 1101 | 1028 | 6.83 | |||
23 | E | 963 | 899 | 16.30 | |||
23 | E | 963 | 899 | 16.30 | |||
24 | E | 921 | 860 | 22.53 | |||
24 | E | 921 | 860 | 22.53 | |||
25 | E | 811 | 757 | 0.04 | |||
25 | E | 811 | 757 | 0.04 | |||
26 | E | 651 | 608 | 17.35 | |||
26 | E | 651 | 608 | 17.35 | |||
27 | E | 591 | 551 | 1.90 | |||
27 | E | 591 | 551 | 1.90 |
A | B | C |
---|---|---|
0.23514 | 0.23514 | 0.16459 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.982 |
H2 | 0.000 | 0.000 | 2.161 |
B3 | 0.000 | 1.271 | -0.143 |
B4 | 1.271 | 0.000 | -0.143 |
B5 | 0.000 | -1.271 | -0.143 |
B6 | -1.271 | 0.000 | -0.143 |
H7 | 0.000 | 2.444 | -0.012 |
H8 | 2.444 | 0.000 | -0.012 |
H9 | 0.000 | -2.444 | -0.012 |
H10 | -2.444 | 0.000 | -0.012 |
H11 | 0.948 | 0.948 | -1.038 |
H12 | 0.948 | -0.948 | -1.038 |
H13 | -0.948 | -0.948 | -1.038 |
H14 | -0.948 | 0.948 | -1.038 |
B1 | H2 | B3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.1795 | 1.6972 | 1.6972 | 1.6972 | 1.6972 | 2.6384 | 2.6384 | 2.6384 | 2.6384 | 2.4246 | 2.4246 | 2.4246 | 2.4246 | H2 | 1.1795 | 2.6318 | 2.6318 | 2.6318 | 2.6318 | 3.2705 | 3.2705 | 3.2705 | 3.2705 | 3.4691 | 3.4691 | 3.4691 | 3.4691 | B3 | 1.6972 | 2.6318 | 1.7969 | 2.5411 | 1.7969 | 1.1810 | 2.7579 | 3.7171 | 2.7579 | 1.3430 | 2.5735 | 2.5735 | 1.3430 | B4 | 1.6972 | 2.6318 | 1.7969 | 1.7969 | 2.5411 | 2.7579 | 1.1810 | 2.7579 | 3.7171 | 1.3430 | 1.3430 | 2.5735 | 2.5735 | B5 | 1.6972 | 2.6318 | 2.5411 | 1.7969 | 1.7969 | 3.7171 | 2.7579 | 1.1810 | 2.7579 | 2.5735 | 1.3430 | 1.3430 | 2.5735 | B6 | 1.6972 | 2.6318 | 1.7969 | 2.5411 | 1.7969 | 2.7579 | 3.7171 | 2.7579 | 1.1810 | 2.5735 | 2.5735 | 1.3430 | 1.3430 | H7 | 2.6384 | 3.2705 | 1.1810 | 2.7579 | 3.7171 | 2.7579 | 3.4566 | 4.8884 | 3.4566 | 2.0471 | 3.6690 | 3.6690 | 2.0471 | H8 | 2.6384 | 3.2705 | 2.7579 | 1.1810 | 2.7579 | 3.7171 | 3.4566 | 3.4566 | 4.8884 | 2.0471 | 2.0471 | 3.6690 | 3.6690 | H9 | 2.6384 | 3.2705 | 3.7171 | 2.7579 | 1.1810 | 2.7579 | 4.8884 | 3.4566 | 3.4566 | 3.6690 | 2.0471 | 2.0471 | 3.6690 | H10 | 2.6384 | 3.2705 | 2.7579 | 3.7171 | 2.7579 | 1.1810 | 3.4566 | 4.8884 | 3.4566 | 3.6690 | 3.6690 | 2.0471 | 2.0471 | H11 | 2.4246 | 3.4691 | 1.3430 | 1.3430 | 2.5735 | 2.5735 | 2.0471 | 2.0471 | 3.6690 | 3.6690 | 1.8965 | 2.6821 | 1.8965 | H12 | 2.4246 | 3.4691 | 2.5735 | 1.3430 | 1.3430 | 2.5735 | 3.6690 | 2.0471 | 2.0471 | 3.6690 | 1.8965 | 1.8965 | 2.6821 | H13 | 2.4246 | 3.4691 | 2.5735 | 2.5735 | 1.3430 | 1.3430 | 3.6690 | 3.6690 | 2.0471 | 2.0471 | 2.6821 | 1.8965 | 1.8965 | H14 | 2.4246 | 3.4691 | 1.3430 | 2.5735 | 2.5735 | 1.3430 | 2.0471 | 3.6690 | 3.6690 | 2.0471 | 1.8965 | 2.6821 | 1.8965 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B3 | B4 | 58.038 | B1 | B3 | B6 | 58.038 | |
B1 | B3 | H7 | 132.072 | B1 | B3 | H11 | 105.191 | |
B1 | B3 | H14 | 105.191 | B1 | B4 | B3 | 58.038 | |
B1 | B4 | B5 | 58.038 | B1 | B4 | H11 | 105.191 | |
B1 | B4 | H12 | 105.191 | B1 | B5 | B6 | 58.038 | |
B1 | B5 | H9 | 132.072 | B1 | B5 | H12 | 105.191 | |
B1 | B5 | H13 | 105.191 | B1 | B6 | H10 | 132.072 | |
B1 | B6 | H13 | 105.191 | B1 | B6 | H14 | 105.191 | |
B2 | B1 | B3 | 131.529 | B2 | B1 | B4 | 131.529 | |
B2 | B1 | B5 | 131.529 | B2 | B1 | B6 | 131.529 | |
B3 | B1 | B4 | 63.924 | B3 | B1 | B5 | 96.943 | |
B3 | B1 | B6 | 63.924 | B3 | B4 | B5 | 90.000 | |
B3 | B4 | H8 | 134.644 | B3 | B4 | H11 | 48.012 | |
B3 | B4 | H12 | 109.244 | B3 | B6 | B5 | 90.000 | |
B3 | B6 | H10 | 134.644 | B3 | B6 | H13 | 109.244 | |
B3 | B6 | H14 | 48.012 | B3 | H11 | B4 | 83.976 | |
B3 | H14 | B6 | 83.976 | B4 | B1 | B5 | 63.924 | |
B4 | B1 | B6 | 96.943 | B4 | B3 | B6 | 90.000 | |
B4 | B3 | H7 | 134.644 | B4 | B3 | H11 | 48.012 | |
B4 | B3 | H14 | 109.244 | B4 | B5 | B6 | 90.000 | |
B4 | B5 | H9 | 134.644 | B4 | B5 | H12 | 48.012 | |
B4 | B5 | H13 | 109.244 | B4 | H12 | B5 | 83.976 | |
B5 | B1 | B6 | 63.924 | B5 | B4 | H8 | 134.644 | |
B5 | B4 | H11 | 109.244 | B5 | B4 | H12 | 48.012 | |
B5 | B6 | H10 | 134.644 | B5 | B6 | H13 | 48.012 | |
B5 | B6 | H14 | 109.244 | B5 | H13 | B6 | 83.976 | |
B6 | B3 | H7 | 134.644 | B6 | B3 | H11 | 109.244 | |
B6 | B3 | H14 | 48.012 | B6 | B5 | H9 | 134.644 | |
B6 | B5 | H12 | 109.244 | B6 | B5 | H13 | 48.012 | |
H7 | B3 | H11 | 108.225 | H7 | B3 | H14 | 108.225 | |
H8 | B4 | H11 | 108.225 | H8 | B4 | H12 | 108.225 | |
H9 | B5 | H12 | 108.225 | H9 | B5 | H13 | 108.225 | |
H10 | B6 | H13 | 108.225 | H10 | B6 | H14 | 108.225 |