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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -461.127947 |
Energy at 298.15K | -461.137533 |
HF Energy | -461.127947 |
Nuclear repulsion energy | 175.567545 |
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 | 3104 | 3018 | 44.64 | |||
2 | A1 | 3013 | 2930 | 29.35 | |||
3 | A1 | 1473 | 1432 | 6.34 | |||
4 | A1 | 1321 | 1284 | 1.70 | |||
5 | A1 | 963 | 936 | 24.54 | |||
6 | A1 | 639 | 621 | 0.07 | |||
7 | A1 | 286 | 278 | 0.16 | |||
8 | A2 | 3116 | 3030 | 0.00 | |||
9 | A2 | 1447 | 1407 | 0.00 | |||
10 | A2 | 775 | 754 | 0.00 | |||
11 | A2 | 177 | 172 | 0.00 | |||
12 | E | 3117 | 3031 | 17.02 | |||
12 | E | 3117 | 3031 | 17.04 | |||
13 | E | 3105 | 3019 | 3.61 | |||
13 | E | 3105 | 3019 | 3.62 | |||
14 | E | 3015 | 2932 | 25.32 | |||
14 | E | 3015 | 2932 | 25.32 | |||
15 | E | 1463 | 1422 | 7.24 | |||
15 | E | 1463 | 1422 | 7.24 | |||
16 | E | 1452 | 1412 | 4.16 | |||
16 | E | 1452 | 1412 | 4.16 | |||
17 | E | 1292 | 1257 | 0.05 | |||
17 | E | 1292 | 1257 | 0.05 | |||
18 | E | 947 | 921 | 21.18 | |||
18 | E | 947 | 921 | 21.18 | |||
19 | E | 824 | 801 | 0.62 | |||
19 | E | 824 | 801 | 0.63 | |||
20 | E | 695 | 675 | 12.81 | |||
20 | E | 695 | 675 | 12.82 | |||
21 | E | 243 | 236 | 0.13 | |||
21 | E | 243 | 236 | 0.13 | |||
22 | E | 202 | 196 | 0.03 | |||
22 | E | 202 | 196 | 0.03 |
A | B | C |
---|---|---|
0.18915 | 0.18915 | 0.12155 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.607 |
C2 | 0.000 | 1.642 | -0.282 |
C3 | 1.422 | -0.821 | -0.282 |
C4 | -1.422 | -0.821 | -0.282 |
H5 | 0.000 | 1.529 | -1.380 |
H6 | -0.890 | 2.218 | 0.018 |
H7 | 0.890 | 2.218 | 0.018 |
H8 | 1.324 | -0.764 | -1.380 |
H9 | 2.366 | -0.338 | 0.018 |
H10 | 1.476 | -1.880 | 0.018 |
H11 | -1.324 | -0.764 | -1.380 |
H12 | -1.476 | -1.880 | 0.018 |
H13 | -2.366 | -0.338 | 0.018 |
P1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.8676 | 1.8676 | 1.8676 | 2.5077 | 2.4617 | 2.4617 | 2.5077 | 2.4617 | 2.4617 | 2.5077 | 2.4617 | 2.4617 | C2 | 1.8676 | 2.8442 | 2.8442 | 1.1041 | 1.1021 | 1.1021 | 2.9581 | 3.1001 | 3.8307 | 2.9581 | 3.8307 | 3.1001 | C3 | 1.8676 | 2.8442 | 2.8442 | 2.9581 | 3.8307 | 3.1001 | 1.1041 | 1.1021 | 1.1021 | 2.9581 | 3.1001 | 3.8307 | C4 | 1.8676 | 2.8442 | 2.8442 | 2.9581 | 3.1001 | 3.8307 | 2.9581 | 3.8307 | 3.1001 | 1.1041 | 1.1021 | 1.1021 | H5 | 2.5077 | 1.1041 | 2.9581 | 2.9581 | 1.7956 | 1.7956 | 2.6479 | 3.3228 | 3.9692 | 2.6479 | 3.9692 | 3.3228 | H6 | 2.4617 | 1.1021 | 3.8307 | 3.1001 | 1.7956 | 1.7803 | 3.9692 | 4.1399 | 4.7322 | 3.3228 | 4.1399 | 2.9520 | H7 | 2.4617 | 1.1021 | 3.1001 | 3.8307 | 1.7956 | 1.7803 | 3.3228 | 2.9520 | 4.1399 | 3.9692 | 4.7322 | 4.1399 | H8 | 2.5077 | 2.9581 | 1.1041 | 2.9581 | 2.6479 | 3.9692 | 3.3228 | 1.7956 | 1.7956 | 2.6479 | 3.3228 | 3.9692 | H9 | 2.4617 | 3.1001 | 1.1021 | 3.8307 | 3.3228 | 4.1399 | 2.9520 | 1.7956 | 1.7803 | 3.9692 | 4.1399 | 4.7322 | H10 | 2.4617 | 3.8307 | 1.1021 | 3.1001 | 3.9692 | 4.7322 | 4.1399 | 1.7956 | 1.7803 | 3.3228 | 2.9520 | 4.1399 | H11 | 2.5077 | 2.9581 | 2.9581 | 1.1041 | 2.6479 | 3.3228 | 3.9692 | 2.6479 | 3.9692 | 3.3228 | 1.7956 | 1.7956 | H12 | 2.4617 | 3.8307 | 3.1001 | 1.1021 | 3.9692 | 4.1399 | 4.7322 | 3.3228 | 4.1399 | 2.9520 | 1.7956 | 1.7803 | H13 | 2.4617 | 3.1001 | 3.8307 | 1.1021 | 3.3228 | 2.9520 | 4.1399 | 3.9692 | 4.7322 | 4.1399 | 1.7956 | 1.7803 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H5 | 112.554 | P1 | C2 | H6 | 109.256 | |
P1 | C2 | H7 | 109.256 | P1 | C3 | H8 | 112.554 | |
P1 | C3 | H9 | 109.256 | P1 | C3 | H10 | 109.256 | |
P1 | C4 | H11 | 112.554 | P1 | C4 | H12 | 109.256 | |
P1 | C4 | H13 | 109.256 | C2 | P1 | C3 | 99.187 | |
C2 | P1 | C4 | 99.187 | C3 | P1 | C4 | 99.187 | |
H5 | C2 | H6 | 108.958 | H5 | C2 | H7 | 108.958 | |
H6 | C2 | H7 | 107.742 | H8 | C3 | H9 | 108.958 | |
H8 | C3 | H10 | 108.958 | H9 | C3 | H10 | 107.742 | |
H11 | C4 | H12 | 108.958 | H11 | C4 | H13 | 108.958 | |
H12 | C4 | H13 | 107.742 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | P | 0.077 | |||
2 | C | -0.185 | |||
3 | C | -0.185 | |||
4 | C | -0.185 | |||
5 | H | 0.046 | |||
6 | H | 0.057 | |||
7 | H | 0.057 | |||
8 | H | 0.046 | |||
9 | H | 0.057 | |||
10 | H | 0.057 | |||
11 | H | 0.046 | |||
12 | H | 0.057 | |||
13 | H | 0.057 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.179 | 1.179 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 9.286 | 0.000 | 0.000 |
y | 0.000 | 9.286 | 0.000 |
z | 0.000 | 0.000 | 7.501 |
<r2> | 124.229 |
---|---|
(<r2>)1/2 | 11.146 |