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 | no | C2V | 2A2 |
hartrees | |
---|---|
Energy at 0K | -270.203816 |
Energy at 298.15K | |
HF Energy | -269.127351 |
Nuclear repulsion energy | 257.991834 |
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 | 3235 | 3064 | 3.81 | |||
2 | A1 | 3223 | 3053 | 31.60 | |||
3 | A1 | 3193 | 3025 | 3.26 | |||
4 | A1 | 3186 | 3018 | 3.94 | |||
5 | A1 | 1681 | 1592 | 2.57 | |||
6 | A1 | 1564 | 1481 | 6.58 | |||
7 | A1 | 1493 | 1414 | 3.46 | |||
8 | A1 | 1298 | 1230 | 0.76 | |||
9 | A1 | 1201 | 1137 | 1.67 | |||
10 | A1 | 969 | 918 | 1.28 | |||
11 | A1 | 917 | 869 | 1.55 | |||
12 | A1 | 845 | 800 | 0.11 | |||
13 | A1 | 442 | 419 | 0.32 | |||
14 | A2 | 1015 | 962 | 0.00 | |||
15 | A2 | 863 | 818 | 0.00 | |||
16 | A2 | 773 | 733 | 0.00 | |||
17 | A2 | 567 | 538 | 0.00 | |||
18 | A2 | 149 | 141 | 0.00 | |||
19 | B1 | 1032 | 977 | 0.01 | |||
20 | B1 | 1004 | 951 | 0.08 | |||
21 | B1 | 788 | 747 | 1.69 | |||
22 | B1 | 659 | 624 | 61.32 | |||
23 | B1 | 520 | 493 | 23.11 | |||
24 | B1 | 294 | 279 | 0.00 | |||
25 | B2 | 3227 | 3057 | 25.50 | |||
26 | B2 | 3209 | 3040 | 16.65 | |||
27 | B2 | 3187 | 3019 | 2.63 | |||
28 | B2 | 1693 | 1604 | 5.49 | |||
29 | B2 | 1500 | 1421 | 3.82 | |||
30 | B2 | 1429 | 1354 | 0.01 | |||
31 | B2 | 1316 | 1247 | 0.01 | |||
32 | B2 | 1269 | 1202 | 0.79 | |||
33 | B2 | 975 | 924 | 1.39 | |||
34 | B2 | 903 | 856 | 0.99 | |||
35 | B2 | 591 | 560 | 3.26 | |||
36 | B2 | 413 | 392 | 0.42 |
A | B | C |
---|---|---|
0.12416 | 0.12395 | 0.06203 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.613 |
C2 | 0.000 | 1.260 | 1.024 |
C3 | 0.000 | -1.260 | 1.024 |
C4 | 0.000 | 1.569 | -0.383 |
C5 | 0.000 | -1.569 | -0.383 |
C6 | 0.000 | 0.730 | -1.447 |
C7 | 0.000 | -0.730 | -1.447 |
H8 | 0.000 | 0.000 | 2.700 |
H9 | 0.000 | 2.111 | 1.695 |
H10 | 0.000 | -2.111 | 1.695 |
H11 | 0.000 | 2.631 | -0.614 |
H12 | 0.000 | -2.631 | -0.614 |
H13 | 0.000 | 1.189 | -2.431 |
H14 | 0.000 | -1.189 | -2.431 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3906 | 1.3906 | 2.5394 | 2.5394 | 3.1461 | 3.1461 | 1.0875 | 2.1125 | 2.1125 | 3.4473 | 3.4473 | 4.2148 | 4.2148 | C2 | 1.3906 | 2.5196 | 1.4413 | 3.1600 | 2.5277 | 3.1728 | 2.0968 | 1.0838 | 3.4368 | 2.1367 | 4.2220 | 3.4556 | 4.2347 | C3 | 1.3906 | 2.5196 | 3.1600 | 1.4413 | 3.1728 | 2.5277 | 2.0968 | 3.4368 | 1.0838 | 4.2220 | 2.1367 | 4.2347 | 3.4556 | C4 | 2.5394 | 1.4413 | 3.1600 | 3.1388 | 1.3553 | 2.5334 | 3.4602 | 2.1481 | 4.2267 | 1.0868 | 4.2071 | 2.0823 | 3.4351 | C5 | 2.5394 | 3.1600 | 1.4413 | 3.1388 | 2.5334 | 1.3553 | 3.4602 | 4.2267 | 2.1481 | 4.2071 | 1.0868 | 3.4351 | 2.0823 | C6 | 3.1461 | 2.5277 | 3.1728 | 1.3553 | 2.5334 | 1.4596 | 4.2115 | 3.4327 | 4.2362 | 2.0761 | 3.4630 | 1.0853 | 2.1562 | C7 | 3.1461 | 3.1728 | 2.5277 | 2.5334 | 1.3553 | 1.4596 | 4.2115 | 4.2362 | 3.4327 | 3.4630 | 2.0761 | 2.1562 | 1.0853 | H8 | 1.0875 | 2.0968 | 2.0968 | 3.4602 | 3.4602 | 4.2115 | 4.2115 | 2.3380 | 2.3380 | 4.2321 | 4.2321 | 5.2671 | 5.2671 | H9 | 2.1125 | 1.0838 | 3.4368 | 2.1481 | 4.2267 | 3.4327 | 4.2362 | 2.3380 | 4.2218 | 2.3673 | 5.2747 | 4.2277 | 5.2833 | H10 | 2.1125 | 3.4368 | 1.0838 | 4.2267 | 2.1481 | 4.2362 | 3.4327 | 2.3380 | 4.2218 | 5.2747 | 2.3673 | 5.2833 | 4.2277 | H11 | 3.4473 | 2.1367 | 4.2220 | 1.0868 | 4.2071 | 2.0761 | 3.4630 | 4.2321 | 2.3673 | 5.2747 | 5.2629 | 2.3195 | 4.2303 | H12 | 3.4473 | 4.2220 | 2.1367 | 4.2071 | 1.0868 | 3.4630 | 2.0761 | 4.2321 | 5.2747 | 2.3673 | 5.2629 | 4.2303 | 2.3195 | H13 | 4.2148 | 3.4556 | 4.2347 | 2.0823 | 3.4351 | 1.0853 | 2.1562 | 5.2671 | 4.2277 | 5.2833 | 2.3195 | 4.2303 | 2.3781 | H14 | 4.2148 | 4.2347 | 3.4556 | 3.4351 | 2.0823 | 2.1562 | 1.0853 | 5.2671 | 5.2833 | 4.2277 | 4.2303 | 2.3195 | 2.3781 |