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 | -271.566287 |
Energy at 298.15K | -271.577781 |
HF Energy | -271.566287 |
Nuclear repulsion energy |
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' | 3063 | 3003 | 39.05 | |||
2 | A' | 3059 | 2999 | 36.42 | |||
3 | A' | 3003 | 2944 | 103.52 | |||
4 | A' | 2985 | 2927 | 29.04 | |||
5 | A' | 2979 | 2920 | 28.71 | |||
6 | A' | 2955 | 2897 | 34.49 | |||
7 | A' | 1538 | 1508 | 1.20 | |||
8 | A' | 1505 | 1475 | 3.24 | |||
9 | A' | 1490 | 1460 | 2.84 | |||
10 | A' | 1421 | 1394 | 1.72 | |||
11 | A' | 1401 | 1373 | 4.30 | |||
12 | A' | 1367 | 1340 | 0.80 | |||
13 | A' | 1281 | 1256 | 1.13 | |||
14 | A' | 1251 | 1226 | 11.02 | |||
15 | A' | 1141 | 1118 | 0.31 | |||
16 | A' | 1007 | 987 | 2.64 | |||
17 | A' | 966 | 947 | 3.02 | |||
18 | A' | 946 | 928 | 8.09 | |||
19 | A' | 915 | 897 | 7.82 | |||
20 | A' | 829 | 813 | 9.65 | |||
21 | A' | 628 | 616 | 0.65 | |||
22 | A' | 408 | 400 | 0.13 | |||
23 | A' | 339 | 332 | 0.14 | |||
24 | A' | 64 | 63 | 4.33 | |||
25 | A" | 3055 | 2995 | 67.21 | |||
26 | A" | 3050 | 2990 | 1.03 | |||
27 | A" | 3002 | 2943 | 20.26 | |||
28 | A" | 2942 | 2885 | 147.66 | |||
29 | A" | 1518 | 1488 | 11.00 | |||
30 | A" | 1502 | 1473 | 0.32 | |||
31 | A" | 1488 | 1458 | 0.07 | |||
32 | A" | 1289 | 1264 | 2.67 | |||
33 | A" | 1209 | 1185 | 0.27 | |||
34 | A" | 1143 | 1121 | 0.10 | |||
35 | A" | 1055 | 1035 | 0.08 | |||
36 | A" | 1005 | 985 | 86.67 | |||
37 | A" | 936 | 918 | 0.17 | |||
38 | A" | 875 | 857 | 3.75 | |||
39 | A" | 385 | 377 | 0.65 | |||
40 | A" | 309 | 303 | 0.15 | |||
41 | A" | 259 | 254 | 0.04 | |||
42 | A" | 211 | 206 | 0.00 |
A | B | C |
---|---|---|
0.17170 | 0.10447 | 0.09403 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.274 | 1.307 | 0.000 |
H2 | -1.284 | 1.957 | 0.889 |
H3 | -1.284 | 1.957 | -0.889 |
H4 | -2.203 | 0.718 | 0.000 |
C5 | 1.259 | 1.209 | 0.000 |
H6 | 2.134 | 0.542 | 0.000 |
H7 | 1.321 | 1.854 | -0.890 |
H8 | 1.321 | 1.854 | 0.890 |
C9 | -0.043 | 0.403 | 0.000 |
C10 | -0.043 | -0.756 | 1.035 |
C11 | -0.043 | -0.756 | -1.035 |
H12 | 0.774 | -0.755 | 1.776 |
H13 | 0.774 | -0.755 | -1.776 |
H14 | -1.005 | -0.900 | 1.557 |
H15 | -1.005 | -0.900 | -1.557 |
O16 | 0.164 | -1.753 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | C10 | C11 | H12 | H13 | H14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1011 | 1.1011 | 1.1001 | 2.5349 | 3.4924 | 2.7973 | 2.7973 | 1.5278 | 2.6158 | 2.6158 | 3.4058 | 3.4058 | 2.7150 | 2.7150 | 3.3810 | H2 | 1.1011 | 1.7773 | 1.7806 | 2.7955 | 3.8040 | 3.1557 | 2.6065 | 2.1787 | 2.9870 | 3.5497 | 3.5180 | 4.3232 | 2.9481 | 3.7719 | 4.0805 | H3 | 1.1011 | 1.7773 | 1.7806 | 2.7955 | 3.8040 | 2.6065 | 3.1557 | 2.1787 | 3.5497 | 2.9870 | 4.3232 | 3.5180 | 3.7719 | 2.9481 | 4.0805 | H4 | 1.1001 | 1.7806 | 1.7806 | 3.4967 | 4.3402 | 3.8080 | 3.8080 | 2.1833 | 2.8126 | 2.8126 | 3.7665 | 3.7665 | 2.5455 | 2.5455 | 3.4220 | C5 | 2.5349 | 2.7955 | 2.7955 | 3.4967 | 1.0999 | 1.1011 | 1.1011 | 1.5311 | 2.5739 | 2.5739 | 2.6919 | 2.6919 | 3.4645 | 3.4645 | 3.1574 | H6 | 3.4924 | 3.8040 | 3.8040 | 4.3402 | 1.0999 | 1.7817 | 1.7817 | 2.1806 | 2.7368 | 2.7368 | 2.5854 | 2.5854 | 3.7893 | 3.7893 | 3.0237 | H7 | 2.7973 | 3.1557 | 2.6065 | 3.8080 | 1.1011 | 1.7817 | 1.7805 | 2.1812 | 3.5178 | 2.9479 | 3.7701 | 2.8088 | 4.3577 | 3.6665 | 3.8906 | H8 | 2.7973 | 2.6065 | 3.1557 | 3.8080 | 1.1011 | 1.7817 | 1.7805 | 2.1812 | 2.9479 | 3.5178 | 2.8088 | 3.7701 | 3.6665 | 4.3577 | 3.8906 | C9 | 1.5278 | 2.1787 | 2.1787 | 2.1833 | 1.5311 | 2.1806 | 2.1812 | 2.1812 | 1.5533 | 1.5533 | 2.2717 | 2.2717 | 2.2474 | 2.2474 | 2.1652 | C10 | 2.6158 | 2.9870 | 3.5497 | 2.8126 | 2.5739 | 2.7368 | 3.5178 | 2.9479 | 1.5533 | 2.0695 | 1.1028 | 2.9269 | 1.1051 | 2.7690 | 1.4517 | C11 | 2.6158 | 3.5497 | 2.9870 | 2.8126 | 2.5739 | 2.7368 | 2.9479 | 3.5178 | 1.5533 | 2.0695 | 2.9269 | 1.1028 | 2.7690 | 1.1051 | 1.4517 | H12 | 3.4058 | 3.5180 | 4.3232 | 3.7665 | 2.6919 | 2.5854 | 3.7701 | 2.8088 | 2.2717 | 1.1028 | 2.9269 | 3.5520 | 1.7986 | 3.7814 | 2.1263 | H13 | 3.4058 | 4.3232 | 3.5180 | 3.7665 | 2.6919 | 2.5854 | 2.8088 | 3.7701 | 2.2717 | 2.9269 | 1.1028 | 3.5520 | 3.7814 | 1.7986 | 2.1263 | H14 | 2.7150 | 2.9481 | 3.7719 | 2.5455 | 3.4645 | 3.7893 | 4.3577 | 3.6665 | 2.2474 | 1.1051 | 2.7690 | 1.7986 | 3.7814 | 3.1150 | 2.1262 | H15 | 2.7150 | 3.7719 | 2.9481 | 2.5455 | 3.4645 | 3.7893 | 3.6665 | 4.3577 | 2.2474 | 2.7690 | 1.1051 | 3.7814 | 1.7986 | 3.1150 | 2.1262 | O16 | 3.3810 | 4.0805 | 4.0805 | 3.4220 | 3.1574 | 3.0237 | 3.8906 | 3.8906 | 2.1652 | 1.4517 | 1.4517 | 2.1263 | 2.1263 | 2.1262 | 2.1262 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | C5 | 111.911 | C1 | C9 | C10 | 115.956 | |
C1 | C9 | C11 | 115.956 | H2 | C1 | H3 | 107.583 | |
H2 | C1 | H4 | 107.919 | H2 | C1 | C9 | 110.943 | |
H3 | C1 | H4 | 107.919 | H3 | C1 | C9 | 110.943 | |
H4 | C1 | C9 | 111.376 | C5 | C9 | C10 | 113.356 | |
C5 | C9 | C11 | 113.356 | H6 | C5 | H7 | 108.011 | |
H6 | C5 | H8 | 108.011 | H6 | C5 | C9 | 111.038 | |
H7 | C5 | H8 | 107.850 | H7 | C5 | C9 | 110.899 | |
H8 | C5 | C9 | 110.899 | C9 | C10 | H12 | 116.406 | |
C9 | C10 | H14 | 114.583 | C9 | C10 | O16 | 92.235 | |
C9 | C11 | H13 | 116.406 | C9 | C11 | H15 | 114.583 | |
C9 | C11 | O16 | 92.235 | C10 | C9 | C11 | 83.617 | |
C10 | O16 | C11 | 90.992 | H12 | C10 | H14 | 109.003 | |
H12 | C10 | O16 | 111.957 | H13 | C11 | H15 | 109.003 | |
H13 | C11 | O16 | 111.957 | H14 | C10 | O16 | 111.805 | |
H15 | C11 | O16 | 111.805 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.476 | |||
2 | H | 0.151 | |||
3 | H | 0.151 | |||
4 | H | 0.152 | |||
5 | C | -0.475 | |||
6 | H | 0.159 | |||
7 | H | 0.149 | |||
8 | H | 0.149 | |||
9 | C | 0.035 | |||
10 | C | -0.020 | |||
11 | C | -0.020 | |||
12 | H | 0.136 | |||
13 | H | 0.136 | |||
14 | H | 0.129 | |||
15 | H | 0.129 | |||
16 | O | -0.484 |
x | y | z | Total | |
---|---|---|---|---|
-0.276 | 1.956 | 0.000 | 1.975 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.098 | 0.017 | 0.000 |
y | 0.017 | 8.027 | 0.000 |
z | 0.000 | 0.000 | 8.469 |
<r2> | 159.817 |
---|---|
(<r2>)1/2 | 12.642 |