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 | -233.249216 |
Energy at 298.15K | -233.261543 |
HF Energy | -233.249216 |
Nuclear repulsion energy | 228.598768 |
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 | 3168 | 3116 | 10.36 | |||
2 | A | 3078 | 3027 | 1.28 | |||
3 | A | 3066 | 3016 | 20.11 | |||
4 | A | 3062 | 3012 | 18.59 | |||
5 | A | 3057 | 3007 | 29.70 | |||
6 | A | 3027 | 2978 | 21.72 | |||
7 | A | 3004 | 2955 | 0.68 | |||
8 | A | 2992 | 2943 | 7.21 | |||
9 | A | 2979 | 2930 | 25.16 | |||
10 | A | 2970 | 2921 | 29.93 | |||
11 | A | 2959 | 2910 | 2.20 | |||
12 | A | 2946 | 2898 | 9.26 | |||
13 | A | 1698 | 1671 | 11.64 | |||
14 | A | 1506 | 1481 | 13.02 | |||
15 | A | 1498 | 1473 | 13.94 | |||
16 | A | 1489 | 1465 | 8.14 | |||
17 | A | 1477 | 1452 | 0.24 | |||
18 | A | 1465 | 1441 | 4.55 | |||
19 | A | 1441 | 1418 | 3.37 | |||
20 | A | 1396 | 1374 | 13.39 | |||
21 | A | 1346 | 1324 | 1.38 | |||
22 | A | 1324 | 1302 | 0.80 | |||
23 | A | 1317 | 1296 | 1.08 | |||
24 | A | 1309 | 1287 | 0.18 | |||
25 | A | 1296 | 1274 | 0.69 | |||
26 | A | 1257 | 1236 | 2.99 | |||
27 | A | 1237 | 1217 | 0.99 | |||
28 | A | 1187 | 1168 | 0.58 | |||
29 | A | 1122 | 1103 | 9.68 | |||
30 | A | 1080 | 1062 | 0.36 | |||
31 | A | 1055 | 1037 | 9.94 | |||
32 | A | 1035 | 1018 | 1.75 | |||
33 | A | 1007 | 990 | 11.82 | |||
34 | A | 946 | 930 | 6.00 | |||
35 | A | 927 | 912 | 12.12 | |||
36 | A | 920 | 905 | 43.59 | |||
37 | A | 909 | 894 | 7.17 | |||
38 | A | 796 | 783 | 2.10 | |||
39 | A | 738 | 726 | 8.52 | |||
40 | A | 646 | 636 | 15.75 | |||
41 | A | 461 | 454 | 0.93 | |||
42 | A | 365 | 359 | 0.14 | |||
43 | A | 353 | 347 | 0.78 | |||
44 | A | 247 | 243 | 0.01 | |||
45 | A | 176 | 173 | 0.01 | |||
46 | A | 120 | 118 | 0.14 | |||
47 | A | 88 | 87 | 0.02 | |||
48 | A | 69 | 67 | 0.04 |
A | B | C |
---|---|---|
0.44349 | 0.04236 | 0.04154 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 3.049 | -0.179 | -0.437 |
C2 | 2.011 | -0.208 | 0.394 |
C3 | 0.766 | 0.595 | 0.226 |
C4 | -0.468 | -0.297 | 0.081 |
C5 | -1.754 | 0.509 | -0.036 |
C6 | -2.974 | -0.393 | -0.164 |
H7 | 3.052 | 0.479 | -1.314 |
H8 | 3.937 | -0.801 | -0.283 |
H9 | 2.026 | -0.879 | 1.267 |
H10 | 0.616 | 1.255 | 1.107 |
H11 | 0.857 | 1.249 | -0.664 |
H12 | -0.347 | -0.941 | -0.812 |
H13 | -0.538 | -0.974 | 0.958 |
H14 | -1.854 | 1.160 | 0.857 |
H15 | -1.682 | 1.180 | -0.915 |
H16 | -3.907 | 0.191 | -0.251 |
H17 | -2.885 | -1.036 | -1.059 |
H18 | -3.060 | -1.053 | 0.718 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3304 | 2.5005 | 3.5574 | 4.8692 | 6.0331 | 1.0971 | 1.0946 | 2.1074 | 3.2189 | 2.6266 | 3.5014 | 3.9303 | 5.2445 | 4.9457 | 6.9688 | 6.0282 | 6.2785 | C2 | 1.3304 | 1.4909 | 2.5003 | 3.8568 | 5.0193 | 2.1155 | 2.1260 | 1.1010 | 2.1433 | 2.1390 | 2.7487 | 2.7207 | 4.1254 | 4.1565 | 5.9665 | 5.1739 | 5.1508 | C3 | 2.5005 | 1.4909 | 1.5294 | 2.5353 | 3.8876 | 2.7589 | 3.5018 | 2.2005 | 1.1114 | 1.1085 | 2.1628 | 2.1675 | 2.7530 | 2.7632 | 4.7148 | 4.2002 | 4.1945 | C4 | 3.5574 | 2.5003 | 1.5294 | 1.5221 | 2.5196 | 3.8652 | 4.4487 | 2.8218 | 2.1535 | 2.1683 | 1.1083 | 1.1101 | 2.1546 | 2.1556 | 3.4893 | 2.7729 | 2.7738 | C5 | 4.8692 | 3.8568 | 2.5353 | 1.5221 | 1.5218 | 4.9733 | 5.8451 | 4.2318 | 2.7356 | 2.7859 | 2.1644 | 2.1598 | 1.1090 | 1.1087 | 2.1868 | 2.1707 | 2.1703 | C6 | 6.0331 | 5.0193 | 3.8876 | 2.5196 | 1.5218 | 6.1959 | 6.9238 | 5.2229 | 4.1499 | 4.1974 | 2.7602 | 2.7444 | 2.1694 | 2.1691 | 1.1040 | 1.1057 | 1.1057 | H7 | 1.0971 | 2.1155 | 2.7589 | 3.8652 | 4.9733 | 6.1959 | 1.8672 | 3.0922 | 3.5213 | 2.4153 | 3.7180 | 4.4903 | 5.4075 | 4.8018 | 7.0456 | 6.1323 | 6.6204 | H8 | 1.0946 | 2.1260 | 3.5018 | 4.4487 | 5.8451 | 6.9238 | 1.8672 | 2.4621 | 4.1458 | 3.7196 | 4.3191 | 4.6471 | 6.2188 | 5.9911 | 7.9066 | 6.8700 | 7.0724 | H9 | 2.1074 | 1.1010 | 2.2005 | 2.8218 | 4.2318 | 5.2229 | 3.0922 | 2.4621 | 2.5624 | 3.1023 | 3.1555 | 2.5837 | 4.4013 | 4.7690 | 6.2164 | 5.4360 | 5.1177 | H10 | 3.2189 | 2.1433 | 1.1114 | 2.1535 | 2.7356 | 4.1499 | 3.5213 | 4.1458 | 2.5624 | 1.7878 | 3.0722 | 2.5147 | 2.4845 | 3.0620 | 4.8414 | 4.7120 | 4.3579 | H11 | 2.6266 | 2.1390 | 1.1085 | 2.1683 | 2.7859 | 4.1974 | 2.4153 | 3.7196 | 3.1023 | 1.7878 | 2.5040 | 3.0855 | 3.1094 | 2.5519 | 4.8976 | 4.4022 | 4.7487 | H12 | 3.5014 | 2.7487 | 2.1628 | 1.1083 | 2.1644 | 2.7602 | 3.7180 | 4.3191 | 3.1555 | 3.0722 | 2.5040 | 1.7811 | 3.0770 | 2.5083 | 3.7774 | 2.5515 | 3.1164 | H13 | 3.9303 | 2.7207 | 2.1675 | 1.1101 | 2.1598 | 2.7444 | 4.4903 | 4.6471 | 2.5837 | 2.5147 | 3.0855 | 1.7811 | 2.5085 | 3.0751 | 3.7642 | 3.0957 | 2.5344 | H14 | 5.2445 | 4.1254 | 2.7530 | 2.1546 | 1.1090 | 2.1694 | 5.4075 | 6.2188 | 4.4013 | 2.4845 | 3.1094 | 3.0770 | 2.5085 | 1.7800 | 2.5263 | 3.0911 | 2.5234 | H15 | 4.9457 | 4.1565 | 2.7632 | 2.1556 | 1.1087 | 2.1691 | 4.8018 | 5.9911 | 4.7690 | 3.0620 | 2.5519 | 2.5083 | 3.0751 | 1.7800 | 2.5243 | 2.5257 | 3.0905 | H16 | 6.9688 | 5.9665 | 4.7148 | 3.4893 | 2.1868 | 1.1040 | 7.0456 | 7.9066 | 6.2164 | 4.8414 | 4.8976 | 3.7774 | 3.7642 | 2.5263 | 2.5243 | 1.7897 | 1.7898 | H17 | 6.0282 | 5.1739 | 4.2002 | 2.7729 | 2.1707 | 1.1057 | 6.1323 | 6.8700 | 5.4360 | 4.7120 | 4.4022 | 2.5515 | 3.0957 | 3.0911 | 2.5257 | 1.7897 | 1.7864 | H18 | 6.2785 | 5.1508 | 4.1945 | 2.7738 | 2.1703 | 1.1057 | 6.6204 | 7.0724 | 5.1177 | 4.3579 | 4.7487 | 3.1164 | 2.5344 | 2.5234 | 3.0905 | 1.7898 | 1.7864 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.725 | C1 | C2 | H9 | 119.870 | |
C2 | C1 | H7 | 120.963 | C2 | C1 | H8 | 122.195 | |
C2 | C3 | C4 | 111.746 | C2 | C3 | H10 | 110.050 | |
C2 | C3 | H11 | 109.878 | C3 | C2 | H9 | 115.388 | |
C3 | C4 | C5 | 112.368 | C3 | C4 | H12 | 109.112 | |
C3 | C4 | H13 | 109.374 | C4 | C3 | H10 | 108.226 | |
C4 | C3 | H11 | 109.531 | C4 | C5 | C6 | 111.738 | |
C4 | C5 | H14 | 108.937 | C4 | C5 | H15 | 109.040 | |
C5 | C4 | H12 | 109.743 | C5 | C4 | H13 | 109.282 | |
C5 | C6 | H16 | 111.798 | C5 | C6 | H17 | 110.412 | |
C5 | C6 | H18 | 110.378 | C6 | C5 | H14 | 110.113 | |
C6 | C5 | H15 | 110.111 | H7 | C1 | H8 | 116.843 | |
H10 | C3 | H11 | 107.293 | H12 | C4 | H13 | 106.806 | |
H14 | C5 | H15 | 106.763 | H16 | C6 | H17 | 108.178 | |
H16 | C6 | H18 | 108.186 | H17 | C6 | H18 | 107.760 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.420 | |||
2 | C | -0.154 | |||
3 | C | -0.479 | |||
4 | C | -0.394 | |||
5 | C | -0.426 | |||
6 | C | -0.627 | |||
7 | H | 0.195 | |||
8 | H | 0.201 | |||
9 | H | 0.198 | |||
10 | H | 0.221 | |||
11 | H | 0.211 | |||
12 | H | 0.216 | |||
13 | H | 0.205 | |||
14 | H | 0.208 | |||
15 | H | 0.210 | |||
16 | H | 0.212 | |||
17 | H | 0.212 | |||
18 | H | 0.211 |
x | y | z | Total | |
---|---|---|---|---|
-0.407 | 0.022 | 0.086 | 0.417 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.876 | -0.608 | -1.130 |
y | -0.608 | 7.481 | -0.588 |
z | -1.130 | -0.588 | 8.157 |
<r2> | 280.607 |
---|---|
(<r2>)1/2 | 16.751 |