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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -305.259766 |
Energy at 298.15K | -305.264222 |
HF Energy | -304.548229 |
Nuclear repulsion energy | 296.391013 |
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 | 3340 | 3189 | 4.18 | |||
2 | A1 | 3261 | 3114 | 16.56 | |||
3 | A1 | 3232 | 3086 | 1.40 | |||
4 | A1 | 1800 | 1719 | 447.55 | |||
5 | A1 | 1508 | 1440 | 21.78 | |||
6 | A1 | 1470 | 1404 | 21.38 | |||
7 | A1 | 1397 | 1334 | 71.20 | |||
8 | A1 | 1191 | 1137 | 40.80 | |||
9 | A1 | 1118 | 1067 | 1.82 | |||
10 | A1 | 997 | 952 | 12.51 | |||
11 | A1 | 950 | 907 | 1.30 | |||
12 | A1 | 889 | 849 | 58.12 | |||
13 | A1 | 475 | 453 | 3.07 | |||
14 | A2 | 841 | 803 | 0.00 | |||
15 | A2 | 828 | 790 | 0.00 | |||
16 | A2 | 660 | 631 | 0.00 | |||
17 | A2 | 576 | 550 | 0.00 | |||
18 | A2 | 214 | 204 | 0.00 | |||
19 | B1 | 850 | 812 | 1.44 | |||
20 | B1 | 695 | 664 | 142.09 | |||
21 | B1 | 614 | 586 | 30.19 | |||
22 | B1 | 573 | 547 | 20.23 | |||
23 | B1 | 356 | 340 | 4.73 | |||
24 | B1 | 122 | 117 | 5.68 | |||
25 | B2 | 3301 | 3152 | 5.10 | |||
26 | B2 | 3248 | 3101 | 20.12 | |||
27 | B2 | 3226 | 3080 | 0.01 | |||
28 | B2 | 1544 | 1474 | 0.14 | |||
29 | B2 | 1350 | 1289 | 0.46 | |||
30 | B2 | 1201 | 1147 | 0.06 | |||
31 | B2 | 1131 | 1080 | 22.70 | |||
32 | B2 | 1124 | 1073 | 0.61 | |||
33 | B2 | 895 | 855 | 3.69 | |||
34 | B2 | 863 | 824 | 0.71 | |||
35 | B2 | 488 | 466 | 1.67 | |||
36 | B2 | 153 | 146 | 1.40 |
A | B | C |
---|---|---|
0.22020 | 0.04643 | 0.03835 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.039 |
C2 | 0.000 | 0.000 | 1.304 |
C3 | 0.000 | 0.674 | 2.605 |
C4 | 0.000 | -0.674 | 2.605 |
C5 | 0.000 | 1.187 | -0.924 |
C6 | 0.000 | -1.187 | -0.924 |
C7 | 0.000 | 0.741 | -2.225 |
C8 | 0.000 | -0.741 | -2.225 |
H9 | 0.000 | 1.589 | 3.169 |
H10 | 0.000 | -1.589 | 3.169 |
H11 | 0.000 | 2.214 | -0.578 |
H12 | 0.000 | -2.214 | -0.578 |
H13 | 0.000 | 1.358 | -3.116 |
H14 | 0.000 | -1.358 | -3.116 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3426 | 2.7284 | 2.7284 | 1.4804 | 1.4804 | 2.3083 | 2.3083 | 3.5799 | 3.5799 | 2.2784 | 2.2784 | 3.3630 | 3.3630 | C2 | 1.3426 | 1.4653 | 1.4653 | 2.5241 | 2.5241 | 3.6057 | 3.6057 | 2.4502 | 2.4502 | 2.9054 | 2.9054 | 4.6233 | 4.6233 | C3 | 2.7284 | 1.4653 | 1.3474 | 3.5661 | 3.9893 | 4.8305 | 5.0330 | 1.0748 | 2.3315 | 3.5360 | 4.2975 | 5.7614 | 6.0706 | C4 | 2.7284 | 1.4653 | 1.3474 | 3.9893 | 3.5661 | 5.0330 | 4.8305 | 2.3315 | 1.0748 | 4.2975 | 3.5360 | 6.0706 | 5.7614 | C5 | 1.4804 | 2.5241 | 3.5661 | 3.9893 | 2.3735 | 1.3752 | 2.3258 | 4.1129 | 4.9453 | 1.0836 | 3.4179 | 2.1984 | 3.3583 | C6 | 1.4804 | 2.5241 | 3.9893 | 3.5661 | 2.3735 | 2.3258 | 1.3752 | 4.9453 | 4.1129 | 3.4179 | 1.0836 | 3.3583 | 2.1984 | C7 | 2.3083 | 3.6057 | 4.8305 | 5.0330 | 1.3752 | 2.3258 | 1.4824 | 5.4604 | 5.8758 | 2.2092 | 3.3828 | 1.0833 | 2.2801 | C8 | 2.3083 | 3.6057 | 5.0330 | 4.8305 | 2.3258 | 1.3752 | 1.4824 | 5.8758 | 5.4604 | 3.3828 | 2.2092 | 2.2801 | 1.0833 | H9 | 3.5799 | 2.4502 | 1.0748 | 2.3315 | 4.1129 | 4.9453 | 5.4604 | 5.8758 | 3.1770 | 3.7990 | 5.3384 | 6.2891 | 6.9412 | H10 | 3.5799 | 2.4502 | 2.3315 | 1.0748 | 4.9453 | 4.1129 | 5.8758 | 5.4604 | 3.1770 | 5.3384 | 3.7990 | 6.9412 | 6.2891 | H11 | 2.2784 | 2.9054 | 3.5360 | 4.2975 | 1.0836 | 3.4179 | 2.2092 | 3.3828 | 3.7990 | 5.3384 | 4.4273 | 2.6781 | 4.3811 | H12 | 2.2784 | 2.9054 | 4.2975 | 3.5360 | 3.4179 | 1.0836 | 3.3828 | 2.2092 | 5.3384 | 3.7990 | 4.4273 | 4.3811 | 2.6781 | H13 | 3.3630 | 4.6233 | 5.7614 | 6.0706 | 2.1984 | 3.3583 | 1.0833 | 2.2801 | 6.2891 | 6.9412 | 2.6781 | 4.3811 | 2.7155 | H14 | 3.3630 | 4.6233 | 6.0706 | 5.7614 | 3.3583 | 2.1984 | 2.2801 | 1.0833 | 6.9412 | 6.2891 | 4.3811 | 2.6781 | 2.7155 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 152.627 | C1 | C2 | C4 | 152.627 | |
C1 | C5 | C7 | 107.811 | C1 | C5 | H11 | 124.667 | |
C1 | C6 | C8 | 107.811 | C1 | C6 | H12 | 124.667 | |
C2 | C1 | C5 | 126.716 | C2 | C1 | C6 | 126.716 | |
C2 | C3 | C4 | 62.627 | C2 | C3 | H9 | 149.038 | |
C2 | C4 | C3 | 62.627 | C2 | C4 | H10 | 149.038 | |
C3 | C2 | C4 | 54.746 | C3 | C4 | H10 | 148.335 | |
C4 | C3 | H9 | 148.335 | C5 | C1 | C6 | 106.568 | |
C5 | C7 | C8 | 108.904 | C5 | C7 | H13 | 126.403 | |
C6 | C8 | C7 | 108.904 | C6 | C8 | H14 | 126.403 | |
C7 | C5 | H11 | 127.522 | C7 | C8 | H14 | 124.693 | |
C8 | C6 | H12 | 127.522 | C8 | C7 | H13 | 124.693 |