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 | -229.034675 |
Energy at 298.15K | -229.040554 |
Nuclear repulsion energy | 153.568694 |
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' | 3147 | 3024 | 11.78 | |||
2 | A' | 3127 | 3005 | 4.63 | |||
3 | A' | 3088 | 2968 | 13.35 | |||
4 | A' | 3019 | 2901 | 13.56 | |||
5 | A' | 2934 | 2820 | 143.30 | |||
6 | A' | 1712 | 1645 | 16.51 | |||
7 | A' | 1630 | 1566 | 73.67 | |||
8 | A' | 1566 | 1505 | 15.20 | |||
9 | A' | 1479 | 1421 | 5.01 | |||
10 | A' | 1451 | 1395 | 2.97 | |||
11 | A' | 1363 | 1310 | 6.88 | |||
12 | A' | 1348 | 1295 | 18.07 | |||
13 | A' | 1138 | 1094 | 4.51 | |||
14 | A' | 1012 | 972 | 16.69 | |||
15 | A' | 890 | 855 | 25.92 | |||
16 | A' | 741 | 712 | 32.31 | |||
17 | A' | 400 | 385 | 2.27 | |||
18 | A' | 210 | 202 | 6.27 | |||
19 | A" | 3071 | 2951 | 16.28 | |||
20 | A" | 1562 | 1501 | 7.14 | |||
21 | A" | 1127 | 1083 | 0.00 | |||
22 | A" | 1036 | 995 | 0.26 | |||
23 | A" | 1015 | 975 | 42.57 | |||
24 | A" | 781 | 751 | 0.78 | |||
25 | A" | 270 | 259 | 8.50 | |||
26 | A" | 207 | 199 | 0.11 | |||
27 | A" | 153 | 147 | 3.39 |
A | B | C |
---|---|---|
0.60575 | 0.08636 | 0.07668 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.489 | 0.559 | 0.000 |
C2 | 0.000 | 0.723 | 0.000 |
C3 | 0.798 | -0.361 | 0.000 |
C4 | 2.318 | -0.338 | 0.000 |
O5 | -2.066 | -0.549 | 0.000 |
H6 | -2.061 | 1.507 | 0.000 |
H7 | 0.396 | 1.740 | 0.000 |
H8 | 0.314 | -1.342 | 0.000 |
H9 | 2.695 | 0.695 | 0.000 |
H10 | 2.710 | -0.855 | 0.889 |
H11 | 2.710 | -0.855 | -0.889 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4976 | 2.4647 | 3.9106 | 1.2495 | 1.1066 | 2.2242 | 2.6201 | 4.1854 | 4.5188 | 4.5188 | C2 | 1.4976 | 1.3462 | 2.5490 | 2.4260 | 2.2045 | 1.0912 | 2.0892 | 2.6948 | 3.2598 | 3.2598 | C3 | 2.4647 | 1.3462 | 1.5201 | 2.8697 | 3.4145 | 2.1391 | 1.0940 | 2.1711 | 2.1658 | 2.1658 | C4 | 3.9106 | 2.5490 | 1.5201 | 4.3886 | 4.7510 | 2.8300 | 2.2416 | 1.0994 | 1.1009 | 1.1009 | O5 | 1.2495 | 2.4260 | 2.8697 | 4.3886 | 2.0555 | 3.3616 | 2.5084 | 4.9202 | 4.8673 | 4.8673 | H6 | 1.1066 | 2.2045 | 3.4145 | 4.7510 | 2.0555 | 2.4680 | 3.7087 | 4.8240 | 5.3970 | 5.3970 | H7 | 2.2242 | 1.0912 | 2.1391 | 2.8300 | 3.3616 | 2.4680 | 3.0833 | 2.5247 | 3.5888 | 3.5888 | H8 | 2.6201 | 2.0892 | 1.0940 | 2.2416 | 2.5084 | 3.7087 | 3.0833 | 3.1335 | 2.6015 | 2.6015 | H9 | 4.1854 | 2.6948 | 2.1711 | 1.0994 | 4.9202 | 4.8240 | 2.5247 | 3.1335 | 1.7873 | 1.7873 | H10 | 4.5188 | 3.2598 | 2.1658 | 1.1009 | 4.8673 | 5.3970 | 3.5888 | 2.6015 | 1.7873 | 1.7778 | H11 | 4.5188 | 3.2598 | 2.1658 | 1.1009 | 4.8673 | 5.3970 | 3.5888 | 2.6015 | 1.7873 | 1.7778 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.056 | C1 | C2 | H7 | 117.580 | |
C2 | C1 | O5 | 123.795 | C2 | C1 | H6 | 114.841 | |
C2 | C3 | C4 | 125.458 | C2 | C3 | H8 | 117.405 | |
C3 | C2 | H7 | 122.364 | C3 | C4 | H9 | 110.932 | |
C3 | C4 | H10 | 110.421 | C3 | C4 | H11 | 110.421 | |
C4 | C3 | H8 | 117.137 | O5 | C1 | H6 | 121.364 | |
H9 | C4 | H10 | 108.644 | H9 | C4 | H11 | 108.644 | |
H10 | C4 | H11 | 107.689 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.346 | |||
2 | C | -0.407 | |||
3 | C | -0.132 | |||
4 | C | -0.631 | |||
5 | O | -0.554 | |||
6 | H | 0.200 | |||
7 | H | 0.232 | |||
8 | H | 0.271 | |||
9 | H | 0.219 | |||
10 | H | 0.229 | |||
11 | H | 0.229 |
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |