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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -272.131175 |
Energy at 298.15K | -272.144465 |
HF Energy | -271.208389 |
Nuclear repulsion energy | 244.675122 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3876 | 3646 | 30.35 | |||
2 | A' | 3207 | 3016 | 34.18 | |||
3 | A' | 3121 | 2935 | 42.35 | |||
4 | A' | 3111 | 2926 | 35.31 | |||
5 | A' | 3107 | 2922 | 28.45 | |||
6 | A' | 3089 | 2905 | 29.01 | |||
7 | A' | 3076 | 2894 | 38.42 | |||
8 | A' | 1573 | 1479 | 2.89 | |||
9 | A' | 1553 | 1461 | 7.01 | |||
10 | A' | 1544 | 1452 | 0.56 | |||
11 | A' | 1534 | 1443 | 0.93 | |||
12 | A' | 1532 | 1441 | 0.02 | |||
13 | A' | 1481 | 1393 | 14.82 | |||
14 | A' | 1455 | 1368 | 2.65 | |||
15 | A' | 1440 | 1354 | 1.10 | |||
16 | A' | 1383 | 1301 | 3.25 | |||
17 | A' | 1306 | 1229 | 15.09 | |||
18 | A' | 1249 | 1175 | 28.81 | |||
19 | A' | 1149 | 1081 | 2.69 | |||
20 | A' | 1112 | 1046 | 0.14 | |||
21 | A' | 1091 | 1026 | 60.82 | |||
22 | A' | 1062 | 999 | 46.62 | |||
23 | A' | 1033 | 971 | 6.05 | |||
24 | A' | 926 | 871 | 4.00 | |||
25 | A' | 503 | 473 | 13.18 | |||
26 | A' | 371 | 349 | 0.11 | |||
27 | A' | 320 | 301 | 5.50 | |||
28 | A' | 136 | 128 | 1.95 | |||
29 | A" | 3204 | 3013 | 52.38 | |||
30 | A" | 3185 | 2996 | 50.82 | |||
31 | A" | 3161 | 2973 | 14.85 | |||
32 | A" | 3135 | 2949 | 5.98 | |||
33 | A" | 3127 | 2942 | 32.00 | |||
34 | A" | 1544 | 1452 | 7.91 | |||
35 | A" | 1357 | 1276 | 1.36 | |||
36 | A" | 1343 | 1263 | 1.16 | |||
37 | A" | 1325 | 1246 | 0.05 | |||
38 | A" | 1265 | 1189 | 0.02 | |||
39 | A" | 1215 | 1142 | 1.23 | |||
40 | A" | 1006 | 946 | 0.69 | |||
41 | A" | 883 | 831 | 0.03 | |||
42 | A" | 792 | 745 | 0.32 | |||
43 | A" | 750 | 705 | 1.49 | |||
44 | A" | 253 | 238 | 0.02 | |||
45 | A" | 225 | 211 | 120.26 | |||
46 | A" | 141 | 133 | 13.27 | |||
47 | A" | 92 | 87 | 2.10 | |||
48 | A" | 72 | 68 | 7.43 |
A | B | C |
---|---|---|
0.52812 | 0.03820 | 0.03684 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.297 | -2.803 | 0.000 |
H2 | 2.185 | -3.182 | 0.000 |
C3 | 1.410 | -1.373 | 0.000 |
H4 | 1.955 | -1.032 | 0.887 |
H5 | 1.955 | -1.032 | -0.887 |
C6 | 0.008 | -0.800 | 0.000 |
H7 | -0.520 | -1.177 | -0.879 |
H8 | -0.520 | -1.177 | 0.879 |
C9 | 0.000 | 0.726 | 0.000 |
H10 | 0.541 | 1.095 | 0.878 |
H11 | 0.541 | 1.095 | -0.878 |
C12 | -1.408 | 1.315 | 0.000 |
H13 | -1.948 | 0.946 | 0.877 |
H14 | -1.948 | 0.946 | -0.877 |
C15 | -1.410 | 2.840 | 0.000 |
H16 | -0.897 | 3.228 | 0.882 |
H17 | -0.897 | 3.228 | -0.882 |
H18 | -2.425 | 3.238 | 0.000 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9657 | 1.4343 | 2.0873 | 2.0873 | 2.3813 | 2.5916 | 2.5916 | 3.7597 | 4.0667 | 4.0667 | 4.9269 | 5.0355 | 5.0355 | 6.2589 | 6.4782 | 6.4782 | 7.0955 | H2 | 0.9657 | 1.9674 | 2.3371 | 2.3371 | 3.2263 | 3.4796 | 3.4796 | 4.4770 | 4.6653 | 4.6653 | 5.7559 | 5.9071 | 5.9071 | 7.0135 | 7.1669 | 7.1669 | 7.9035 | C3 | 1.4343 | 1.9674 | 1.0955 | 1.0955 | 1.5144 | 2.1299 | 2.1299 | 2.5289 | 2.7603 | 2.7603 | 3.8948 | 4.1748 | 4.1748 | 5.0702 | 5.2225 | 5.2225 | 5.9977 | H4 | 2.0873 | 2.3371 | 1.0955 | 1.7747 | 2.1513 | 3.0437 | 2.4785 | 2.7744 | 2.5539 | 3.1046 | 4.1955 | 4.3756 | 4.7177 | 5.2058 | 5.1264 | 5.4231 | 6.1805 | H5 | 2.0873 | 2.3371 | 1.0955 | 1.7747 | 2.1513 | 2.4785 | 3.0437 | 2.7744 | 3.1046 | 2.5539 | 4.1955 | 4.7177 | 4.3756 | 5.2058 | 5.4231 | 5.1264 | 6.1805 | C6 | 2.3813 | 3.2263 | 1.5144 | 2.1513 | 2.1513 | 1.0927 | 1.0927 | 1.5263 | 2.1558 | 2.1558 | 2.5458 | 2.7655 | 2.7655 | 3.9073 | 4.2222 | 4.2222 | 4.7149 | H7 | 2.5916 | 3.4796 | 2.1299 | 3.0437 | 2.4785 | 1.0927 | 1.7587 | 2.1598 | 3.0621 | 2.5077 | 2.7880 | 3.1037 | 2.5592 | 4.2079 | 4.7593 | 4.4214 | 4.8884 | H8 | 2.5916 | 3.4796 | 2.1299 | 2.4785 | 3.0437 | 1.0927 | 1.7587 | 2.1598 | 2.5077 | 3.0621 | 2.7880 | 2.5592 | 3.1037 | 4.2079 | 4.4214 | 4.7593 | 4.8884 | C9 | 3.7597 | 4.4770 | 2.5289 | 2.7744 | 2.7744 | 1.5263 | 2.1598 | 2.1598 | 1.0954 | 1.0954 | 1.5264 | 2.1478 | 2.1478 | 2.5414 | 2.8007 | 2.8007 | 3.4916 | H10 | 4.0667 | 4.6653 | 2.7603 | 2.5539 | 3.1046 | 2.1558 | 3.0621 | 2.5077 | 1.0954 | 1.7559 | 2.1490 | 2.4939 | 3.0492 | 2.7608 | 2.5726 | 3.1169 | 3.7629 | H11 | 4.0667 | 4.6653 | 2.7603 | 3.1046 | 2.5539 | 2.1558 | 2.5077 | 3.0621 | 1.0954 | 1.7559 | 2.1490 | 3.0492 | 2.4939 | 2.7608 | 3.1169 | 2.5726 | 3.7629 | C12 | 4.9269 | 5.7559 | 3.8948 | 4.1955 | 4.1955 | 2.5458 | 2.7880 | 2.7880 | 1.5264 | 2.1490 | 2.1490 | 1.0937 | 1.0937 | 1.5256 | 2.1677 | 2.1677 | 2.1754 | H13 | 5.0355 | 5.9071 | 4.1748 | 4.3756 | 4.7177 | 2.7655 | 3.1037 | 2.5592 | 2.1478 | 2.4939 | 3.0492 | 1.0937 | 1.7531 | 2.1556 | 2.5124 | 3.0666 | 2.4996 | H14 | 5.0355 | 5.9071 | 4.1748 | 4.7177 | 4.3756 | 2.7655 | 2.5592 | 3.1037 | 2.1478 | 3.0492 | 2.4939 | 1.0937 | 1.7531 | 2.1556 | 3.0666 | 2.5124 | 2.4996 | C15 | 6.2589 | 7.0135 | 5.0702 | 5.2058 | 5.2058 | 3.9073 | 4.2079 | 4.2079 | 2.5414 | 2.7608 | 2.7608 | 1.5256 | 2.1556 | 2.1556 | 1.0911 | 1.0911 | 1.0903 | H16 | 6.4782 | 7.1669 | 5.2225 | 5.1264 | 5.4231 | 4.2222 | 4.7593 | 4.4214 | 2.8007 | 2.5726 | 3.1169 | 2.1677 | 2.5124 | 3.0666 | 1.0911 | 1.7635 | 1.7639 | H17 | 6.4782 | 7.1669 | 5.2225 | 5.4231 | 5.1264 | 4.2222 | 4.4214 | 4.7593 | 2.8007 | 3.1169 | 2.5726 | 2.1677 | 3.0666 | 2.5124 | 1.0911 | 1.7635 | 1.7639 | H18 | 7.0955 | 7.9035 | 5.9977 | 6.1805 | 6.1805 | 4.7149 | 4.8884 | 4.8884 | 3.4916 | 3.7629 | 3.7629 | 2.1754 | 2.4996 | 2.4996 | 1.0903 | 1.7639 | 1.7639 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 110.482 | O1 | C3 | H5 | 110.482 | |
O1 | C3 | C6 | 107.690 | H2 | O1 | C3 | 108.547 | |
C3 | C6 | H7 | 108.479 | C3 | C6 | H8 | 108.479 | |
C3 | C6 | C9 | 112.541 | H4 | C3 | H5 | 108.191 | |
H4 | C3 | C6 | 110.001 | H5 | C3 | C6 | 110.001 | |
C6 | C9 | H10 | 109.536 | C6 | C9 | H11 | 109.536 | |
C6 | C9 | C12 | 113.013 | H7 | C6 | H8 | 107.168 | |
H7 | C6 | C9 | 110.005 | H8 | C6 | C9 | 110.005 | |
C9 | C12 | H13 | 109.004 | C9 | C12 | H14 | 109.004 | |
C9 | C12 | C15 | 112.756 | H10 | C9 | H11 | 106.548 | |
H10 | C9 | C12 | 108.999 | H11 | C9 | C12 | 108.999 | |
C12 | C15 | H16 | 110.785 | C12 | C15 | H17 | 110.785 | |
C12 | C15 | H18 | 111.445 | H13 | C12 | H14 | 106.541 | |
H13 | C12 | C15 | 109.670 | H14 | C12 | C15 | 109.670 | |
H16 | C15 | H17 | 107.836 | H16 | C15 | H18 | 107.924 | |
H17 | C15 | H18 | 107.924 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.557 | -0.744 | ||
2 | H | 0.343 | 0.436 | ||
3 | C | 0.034 | 0.304 | ||
4 | H | 0.115 | -0.028 | ||
5 | H | 0.115 | -0.028 | ||
6 | C | -0.363 | 0.097 | ||
7 | H | 0.148 | 0.011 | ||
8 | H | 0.148 | 0.011 | ||
9 | C | -0.241 | -0.203 | ||
10 | H | 0.130 | 0.028 | ||
11 | H | 0.130 | 0.028 | ||
12 | C | -0.169 | 0.316 | ||
13 | H | 0.134 | -0.069 | ||
14 | H | 0.134 | -0.069 | ||
15 | C | -0.506 | -0.227 | ||
16 | H | 0.134 | 0.045 | ||
17 | H | 0.134 | 0.045 | ||
18 | H | 0.139 | 0.043 |
x | y | z | Total | |
---|---|---|---|---|
1.366 | 1.042 | 0.000 | 1.718 | |
CHELPG | ||||
AIM | ||||
ESP | 1.372 | 1.049 | 0.000 | 1.727 |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.267 | -0.908 | 0.000 |
y | -0.908 | 10.414 | 0.000 |
z | 0.000 | 0.000 | 8.134 |
<r2> | 301.210 |
---|---|
(<r2>)1/2 | 17.355 |