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 | -128.055844 |
Energy at 298.15K | -128.066150 |
HF Energy | -128.055844 |
Nuclear repulsion energy | 136.082092 |
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 | 3194 | 3194 | 0.29 | |||
2 | A1 | 3171 | 3171 | 0.06 | |||
3 | A1 | 2262 | 2262 | 1.51 | |||
4 | A1 | 1321 | 1321 | 5.33 | |||
5 | A1 | 1141 | 1141 | 0.08 | |||
6 | A1 | 894 | 894 | 9.04 | |||
7 | A1 | 796 | 796 | 1.57 | |||
8 | A2 | 1428 | 1428 | 0.00 | |||
9 | A2 | 860 | 860 | 0.00 | |||
10 | B1 | 2226 | 2226 | 0.00 | |||
11 | B1 | 1159 | 1159 | 0.00 | |||
12 | B1 | 835 | 835 | 0.00 | |||
13 | B1 | 686 | 686 | 0.00 | |||
14 | B2 | 3163 | 3163 | 0.00 | |||
15 | B2 | 1782 | 1782 | 0.00 | |||
16 | B2 | 888 | 888 | 0.00 | |||
17 | B2 | 763 | 763 | 0.00 | |||
18 | B2 | 472 | 472 | 0.00 | |||
19 | E | 3166 | 3166 | 4.04 | |||
19 | E | 3166 | 3166 | 4.04 | |||
20 | E | 2235 | 2235 | 1.51 | |||
20 | E | 2235 | 2235 | 1.51 | |||
21 | E | 1606 | 1606 | 123.54 | |||
21 | E | 1606 | 1606 | 123.54 | |||
22 | E | 1218 | 1218 | 9.87 | |||
22 | E | 1218 | 1218 | 9.87 | |||
23 | E | 1071 | 1071 | 0.00 | |||
23 | E | 1071 | 1071 | 0.00 | |||
24 | E | 1004 | 1004 | 57.29 | |||
24 | E | 1004 | 1004 | 57.29 | |||
25 | E | 891 | 891 | 0.62 | |||
25 | E | 891 | 891 | 0.62 | |||
26 | E | 665 | 665 | 36.56 | |||
26 | E | 665 | 665 | 36.56 | |||
27 | E | 630 | 630 | 10.87 | |||
27 | E | 630 | 630 | 10.87 |
A | B | C |
---|---|---|
0.23618 | 0.23618 | 0.16412 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.964 |
H2 | 0.000 | 0.000 | 2.118 |
B3 | 0.000 | 1.275 | -0.142 |
B4 | 1.275 | 0.000 | -0.142 |
B5 | 0.000 | -1.275 | -0.142 |
B6 | -1.275 | 0.000 | -0.142 |
H7 | 0.000 | 2.423 | 0.028 |
H8 | 2.423 | 0.000 | 0.028 |
H9 | 0.000 | -2.423 | 0.028 |
H10 | -2.423 | 0.000 | 0.028 |
H11 | 0.963 | 0.963 | -1.050 |
H12 | 0.963 | -0.963 | -1.050 |
H13 | -0.963 | -0.963 | -1.050 |
H14 | -0.963 | 0.963 | -1.050 |
B1 | H2 | B3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.1542 | 1.6882 | 1.6882 | 1.6882 | 1.6882 | 2.5979 | 2.5979 | 2.5979 | 2.5979 | 2.4314 | 2.4314 | 2.4314 | 2.4314 | H2 | 1.1542 | 2.5956 | 2.5956 | 2.5956 | 2.5956 | 3.2005 | 3.2005 | 3.2005 | 3.2005 | 3.4488 | 3.4488 | 3.4488 | 3.4488 | B3 | 1.6882 | 2.5956 | 1.8029 | 2.5497 | 1.8029 | 1.1610 | 2.7435 | 3.7021 | 2.7435 | 1.3595 | 2.5995 | 2.5995 | 1.3595 | B4 | 1.6882 | 2.5956 | 1.8029 | 1.8029 | 2.5497 | 2.7435 | 1.1610 | 2.7435 | 3.7021 | 1.3595 | 1.3595 | 2.5995 | 2.5995 | B5 | 1.6882 | 2.5956 | 2.5497 | 1.8029 | 1.8029 | 3.7021 | 2.7435 | 1.1610 | 2.7435 | 2.5995 | 1.3595 | 1.3595 | 2.5995 | B6 | 1.6882 | 2.5956 | 1.8029 | 2.5497 | 1.8029 | 2.7435 | 3.7021 | 2.7435 | 1.1610 | 2.5995 | 2.5995 | 1.3595 | 1.3595 | H7 | 2.5979 | 3.2005 | 1.1610 | 2.7435 | 3.7021 | 2.7435 | 3.4271 | 4.8466 | 3.4271 | 2.0549 | 3.6815 | 3.6815 | 2.0549 | H8 | 2.5979 | 3.2005 | 2.7435 | 1.1610 | 2.7435 | 3.7021 | 3.4271 | 3.4271 | 4.8466 | 2.0549 | 2.0549 | 3.6815 | 3.6815 | H9 | 2.5979 | 3.2005 | 3.7021 | 2.7435 | 1.1610 | 2.7435 | 4.8466 | 3.4271 | 3.4271 | 3.6815 | 2.0549 | 2.0549 | 3.6815 | H10 | 2.5979 | 3.2005 | 2.7435 | 3.7021 | 2.7435 | 1.1610 | 3.4271 | 4.8466 | 3.4271 | 3.6815 | 3.6815 | 2.0549 | 2.0549 | H11 | 2.4314 | 3.4488 | 1.3595 | 1.3595 | 2.5995 | 2.5995 | 2.0549 | 2.0549 | 3.6815 | 3.6815 | 1.9253 | 2.7228 | 1.9253 | H12 | 2.4314 | 3.4488 | 2.5995 | 1.3595 | 1.3595 | 2.5995 | 3.6815 | 2.0549 | 2.0549 | 3.6815 | 1.9253 | 1.9253 | 2.7228 | H13 | 2.4314 | 3.4488 | 2.5995 | 2.5995 | 1.3595 | 1.3595 | 3.6815 | 3.6815 | 2.0549 | 2.0549 | 2.7228 | 1.9253 | 1.9253 | H14 | 2.4314 | 3.4488 | 1.3595 | 2.5995 | 2.5995 | 1.3595 | 2.0549 | 3.6815 | 3.6815 | 2.0549 | 1.9253 | 2.7228 | 1.9253 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B3 | B4 | 57.726 | B1 | B3 | B6 | 57.726 | |
B1 | B3 | H7 | 130.604 | B1 | B3 | H11 | 105.328 | |
B1 | B3 | H14 | 105.328 | B1 | B4 | B3 | 57.726 | |
B1 | B4 | B5 | 57.726 | B1 | B4 | H11 | 105.328 | |
B1 | B4 | H12 | 105.328 | B1 | B5 | B6 | 57.726 | |
B1 | B5 | H9 | 130.604 | B1 | B5 | H12 | 105.328 | |
B1 | B5 | H13 | 105.328 | B1 | B6 | H10 | 130.604 | |
B1 | B6 | H13 | 105.328 | B1 | B6 | H14 | 105.328 | |
B2 | B1 | B3 | 130.962 | B2 | B1 | B4 | 130.962 | |
B2 | B1 | B5 | 130.962 | B2 | B1 | B6 | 130.962 | |
B3 | B1 | B4 | 64.547 | B3 | B1 | B5 | 98.075 | |
B3 | B1 | B6 | 64.547 | B3 | B4 | B5 | 90.000 | |
B3 | B4 | H8 | 134.384 | B3 | B4 | H11 | 48.466 | |
B3 | B4 | H12 | 109.774 | B3 | B6 | B5 | 90.000 | |
B3 | B6 | H10 | 134.384 | B3 | B6 | H13 | 109.774 | |
B3 | B6 | H14 | 48.466 | B3 | H11 | B4 | 83.068 | |
B3 | H14 | B6 | 83.068 | B4 | B1 | B5 | 64.547 | |
B4 | B1 | B6 | 98.075 | B4 | B3 | B6 | 90.000 | |
B4 | B3 | H7 | 134.384 | B4 | B3 | H11 | 48.466 | |
B4 | B3 | H14 | 109.774 | B4 | B5 | B6 | 90.000 | |
B4 | B5 | H9 | 134.384 | B4 | B5 | H12 | 48.466 | |
B4 | B5 | H13 | 109.774 | B4 | H12 | B5 | 83.068 | |
B5 | B1 | B6 | 64.547 | B5 | B4 | H8 | 134.384 | |
B5 | B4 | H11 | 109.774 | B5 | B4 | H12 | 48.466 | |
B5 | B6 | H10 | 134.384 | B5 | B6 | H13 | 48.466 | |
B5 | B6 | H14 | 109.774 | B5 | H13 | B6 | 83.068 | |
B6 | B3 | H7 | 134.384 | B6 | B3 | H11 | 109.774 | |
B6 | B3 | H14 | 48.466 | B6 | B5 | H9 | 134.384 | |
B6 | B5 | H12 | 109.774 | B6 | B5 | H13 | 48.466 | |
H7 | B3 | H11 | 108.971 | H7 | B3 | H14 | 108.971 | |
H8 | B4 | H11 | 108.971 | H8 | B4 | H12 | 108.971 | |
H9 | B5 | H12 | 108.971 | H9 | B5 | H13 | 108.971 | |
H10 | B6 | H13 | 108.971 | H10 | B6 | H14 | 108.971 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.078 | |||
2 | H | -0.025 | |||
3 | B | -0.013 | |||
4 | B | -0.013 | |||
5 | B | -0.013 | |||
6 | B | -0.013 | |||
7 | H | 0.001 | |||
8 | H | 0.001 | |||
9 | H | 0.001 | |||
10 | H | 0.001 | |||
11 | H | 0.037 | |||
12 | H | 0.037 | |||
13 | H | 0.037 | |||
14 | H | 0.037 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.998 | 2.998 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.323 | 0.000 | 0.000 |
y | 0.000 | 5.323 | 0.000 |
z | 0.000 | 0.000 | 3.880 |
<r2> | 98.661 |
---|---|
(<r2>)1/2 | 9.933 |