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 | -272.749633 |
Energy at 298.15K | -272.762857 |
Nuclear repulsion energy | 252.071291 |
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' | 3463 | 3436 | 3.15 | |||
2 | A' | 3032 | 3009 | 89.09 | |||
3 | A' | 3032 | 3009 | 74.88 | |||
4 | A' | 2968 | 2945 | 13.04 | |||
5 | A' | 2962 | 2939 | 50.58 | |||
6 | A' | 2928 | 2906 | 17.40 | |||
7 | A' | 2916 | 2894 | 45.75 | |||
8 | A' | 1529 | 1517 | 0.61 | |||
9 | A' | 1517 | 1505 | 9.89 | |||
10 | A' | 1515 | 1503 | 7.03 | |||
11 | A' | 1499 | 1488 | 4.41 | |||
12 | A' | 1424 | 1414 | 3.09 | |||
13 | A' | 1422 | 1412 | 2.13 | |||
14 | A' | 1373 | 1362 | 2.73 | |||
15 | A' | 1312 | 1302 | 17.82 | |||
16 | A' | 1220 | 1210 | 21.64 | |||
17 | A' | 1189 | 1180 | 4.51 | |||
18 | A' | 1120 | 1112 | 11.64 | |||
19 | A' | 984 | 976 | 13.90 | |||
20 | A' | 939 | 932 | 14.38 | |||
21 | A' | 922 | 915 | 64.18 | |||
22 | A' | 770 | 764 | 6.52 | |||
23 | A' | 547 | 543 | 1.42 | |||
24 | A' | 395 | 392 | 6.53 | |||
25 | A' | 316 | 314 | 8.05 | |||
26 | A' | 244 | 243 | 0.30 | |||
27 | A' | 204 | 203 | 2.29 | |||
28 | A" | 3030 | 3007 | 34.79 | |||
29 | A" | 3024 | 3001 | 0.29 | |||
30 | A" | 3008 | 2985 | 53.32 | |||
31 | A" | 2958 | 2936 | 65.91 | |||
32 | A" | 2946 | 2924 | 24.61 | |||
33 | A" | 1504 | 1493 | 1.22 | |||
34 | A" | 1497 | 1485 | 0.62 | |||
35 | A" | 1408 | 1397 | 4.23 | |||
36 | A" | 1356 | 1346 | 4.71 | |||
37 | A" | 1307 | 1297 | 0.41 | |||
38 | A" | 1216 | 1207 | 0.61 | |||
39 | A" | 1148 | 1139 | 4.14 | |||
40 | A" | 991 | 983 | 0.01 | |||
41 | A" | 960 | 953 | 0.15 | |||
42 | A" | 926 | 919 | 0.82 | |||
43 | A" | 801 | 795 | 0.16 | |||
44 | A" | 364 | 361 | 0.02 | |||
45 | A" | 281 | 278 | 135.51 | |||
46 | A" | 230 | 228 | 1.53 | |||
47 | A" | 102 | 101 | 0.28 | |||
48 | A" | 70 | 70 | 12.16 |
A | B | C |
---|---|---|
0.19559 | 0.05987 | 0.05365 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.271 | -0.359 | 2.195 |
H2 | 1.271 | -0.359 | -2.195 |
H3 | 0.495 | -1.713 | -1.328 |
H4 | 0.495 | -1.713 | 1.328 |
H5 | 2.267 | -1.547 | -1.309 |
H6 | 2.267 | -1.547 | 1.309 |
H7 | 0.047 | 1.509 | 0.887 |
H8 | 0.047 | 1.509 | -0.887 |
H9 | -1.501 | -0.475 | -0.896 |
H10 | -1.501 | -0.475 | 0.896 |
C11 | 1.320 | -0.980 | -1.283 |
C12 | 1.320 | -0.980 | 1.283 |
C13 | 0.000 | 0.850 | 0.000 |
C14 | -1.376 | 0.165 | 0.000 |
H15 | -3.285 | 0.856 | 0.000 |
O16 | -2.377 | 1.256 | 0.000 |
H17 | 2.128 | 0.558 | 0.000 |
C18 | 1.238 | -0.104 | 0.000 |
H1 | H2 | H3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | C11 | C12 | C13 | C14 | H15 | O16 | H17 | C18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 4.3893 | 3.8530 | 1.7851 | 3.8318 | 1.7856 | 2.5879 | 3.8053 | 4.1531 | 3.0628 | 3.5328 | 1.1044 | 2.8094 | 3.4778 | 5.2004 | 4.5530 | 2.5282 | 2.2096 | H2 | 4.3893 | 1.7851 | 3.8530 | 1.7856 | 3.8318 | 3.8053 | 2.5879 | 3.0628 | 4.1531 | 1.1044 | 3.5328 | 2.8094 | 3.4778 | 5.2004 | 4.5530 | 2.5282 | 2.2096 | H3 | 3.8530 | 1.7851 | 2.6562 | 1.7801 | 3.1819 | 3.9357 | 3.2832 | 2.3883 | 3.2349 | 1.1047 | 2.8346 | 2.9291 | 2.9650 | 4.7596 | 4.3392 | 3.0964 | 2.2148 | H4 | 1.7851 | 3.8530 | 2.6562 | 3.1819 | 1.7801 | 3.2832 | 3.9357 | 3.2349 | 2.3883 | 2.8346 | 1.1047 | 2.9291 | 2.9650 | 4.7596 | 4.3392 | 3.0964 | 2.2148 | H5 | 3.8318 | 1.7856 | 1.7801 | 3.1819 | 2.6187 | 4.3692 | 3.8009 | 3.9395 | 4.4959 | 1.1042 | 2.8174 | 3.5497 | 4.2329 | 6.1898 | 5.5803 | 2.4825 | 2.2033 | H6 | 1.7856 | 3.8318 | 3.1819 | 1.7801 | 2.6187 | 3.8009 | 4.3692 | 4.4959 | 3.9395 | 2.8174 | 1.1042 | 3.5497 | 4.2329 | 6.1898 | 5.5803 | 2.4825 | 2.2033 | H7 | 2.5879 | 3.8053 | 3.9357 | 3.2832 | 4.3692 | 3.8009 | 1.7732 | 3.0840 | 2.5166 | 3.5387 | 2.8236 | 1.1057 | 2.1492 | 3.5090 | 2.5939 | 2.4539 | 2.1926 | H8 | 3.8053 | 2.5879 | 3.2832 | 3.9357 | 3.8009 | 4.3692 | 1.7732 | 2.5166 | 3.0840 | 2.8236 | 3.5387 | 1.1057 | 2.1492 | 3.5090 | 2.5939 | 2.4539 | 2.1926 | H9 | 4.1531 | 3.0628 | 2.3883 | 3.2349 | 3.9395 | 4.4959 | 3.0840 | 2.5166 | 1.7923 | 2.8918 | 3.6001 | 2.1935 | 1.1080 | 2.3994 | 2.1368 | 3.8780 | 2.9058 | H10 | 3.0628 | 4.1531 | 3.2349 | 2.3883 | 4.4959 | 3.9395 | 2.5166 | 3.0840 | 1.7923 | 3.6001 | 2.8918 | 2.1935 | 1.1080 | 2.3994 | 2.1368 | 3.8780 | 2.9058 | C11 | 3.5328 | 1.1044 | 1.1047 | 2.8346 | 1.1042 | 2.8174 | 3.5387 | 2.8236 | 2.8918 | 3.6001 | 2.5656 | 2.5956 | 3.1975 | 5.1206 | 4.5070 | 2.1594 | 1.5554 | C12 | 1.1044 | 3.5328 | 2.8346 | 1.1047 | 2.8174 | 1.1042 | 2.8236 | 3.5387 | 3.6001 | 2.8918 | 2.5656 | 2.5956 | 3.1975 | 5.1206 | 4.5070 | 2.1594 | 1.5554 | C13 | 2.8094 | 2.8094 | 2.9291 | 2.9291 | 3.5497 | 3.5497 | 1.1057 | 1.1057 | 2.1935 | 2.1935 | 2.5956 | 2.5956 | 1.5373 | 3.2847 | 2.4116 | 2.1480 | 1.5633 | C14 | 3.4778 | 3.4778 | 2.9650 | 2.9650 | 4.2329 | 4.2329 | 2.1492 | 2.1492 | 1.1080 | 1.1080 | 3.1975 | 3.1975 | 1.5373 | 2.0302 | 1.4808 | 3.5260 | 2.6280 | H15 | 5.2004 | 5.2004 | 4.7596 | 4.7596 | 6.1898 | 6.1898 | 3.5090 | 3.5090 | 2.3994 | 2.3994 | 5.1206 | 5.1206 | 3.2847 | 2.0302 | 0.9913 | 5.4210 | 4.6238 | O16 | 4.5530 | 4.5530 | 4.3392 | 4.3392 | 5.5803 | 5.5803 | 2.5939 | 2.5939 | 2.1368 | 2.1368 | 4.5070 | 4.5070 | 2.4116 | 1.4808 | 0.9913 | 4.5591 | 3.8628 | H17 | 2.5282 | 2.5282 | 3.0964 | 3.0964 | 2.4825 | 2.4825 | 2.4539 | 2.4539 | 3.8780 | 3.8780 | 2.1594 | 2.1594 | 2.1480 | 3.5260 | 5.4210 | 4.5591 | 1.1090 | C18 | 2.2096 | 2.2096 | 2.2148 | 2.2148 | 2.2033 | 2.2033 | 2.1926 | 2.1926 | 2.9058 | 2.9058 | 1.5554 | 1.5554 | 1.5633 | 2.6280 | 4.6238 | 3.8628 | 1.1090 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C12 | H4 | 107.818 | H1 | C12 | H6 | 107.891 | |
H1 | C12 | C18 | 111.219 | H2 | C11 | H3 | 107.818 | |
H2 | C11 | H5 | 107.891 | H2 | C11 | C18 | 111.219 | |
H3 | C11 | H5 | 107.394 | H3 | C11 | C18 | 111.614 | |
H4 | C12 | H6 | 107.394 | H4 | C12 | C18 | 111.614 | |
H5 | C11 | C18 | 110.730 | H6 | C12 | C18 | 110.730 | |
H7 | C13 | H8 | 106.612 | H7 | C13 | C14 | 107.693 | |
H7 | C13 | C18 | 109.272 | H8 | C13 | C14 | 107.693 | |
H8 | C13 | C18 | 109.272 | H9 | C14 | H10 | 107.948 | |
H9 | C14 | C13 | 110.998 | H9 | C14 | O16 | 110.426 | |
H10 | C14 | C13 | 110.998 | H10 | C14 | O16 | 110.426 | |
C11 | C18 | C12 | 111.120 | C11 | C18 | C13 | 112.666 | |
C11 | C18 | H17 | 107.091 | C12 | C18 | C13 | 112.666 | |
C12 | C18 | H17 | 107.091 | C13 | C14 | O16 | 106.068 | |
C13 | C18 | H17 | 105.737 | C14 | C13 | C18 | 115.901 | |
C14 | O16 | H15 | 108.800 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.117 | |||
2 | H | 0.117 | |||
3 | H | 0.115 | |||
4 | H | 0.115 | |||
5 | H | 0.115 | |||
6 | H | 0.115 | |||
7 | H | 0.119 | |||
8 | H | 0.119 | |||
9 | H | 0.108 | |||
10 | H | 0.108 | |||
11 | C | -0.367 | |||
12 | C | -0.367 | |||
13 | C | -0.191 | |||
14 | C | -0.035 | |||
15 | H | 0.333 | |||
16 | O | -0.570 | |||
17 | H | 0.104 | |||
18 | C | -0.056 |
x | y | z | Total | |
---|---|---|---|---|
-0.198 | -1.703 | 0.000 | 1.715 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 230.509 |
---|---|
(<r2>)1/2 | 15.183 |