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 | -268.804907 |
Energy at 298.15K | -268.816583 |
Nuclear repulsion energy | 256.473683 |
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' | 3061 | 3011 | 10.07 | |||
2 | A' | 3056 | 3006 | 17.34 | |||
3 | A' | 3036 | 2986 | 32.15 | |||
4 | A' | 2974 | 2925 | 13.56 | |||
5 | A' | 2970 | 2921 | 13.06 | |||
6 | A' | 2948 | 2899 | 42.97 | |||
7 | A' | 1512 | 1487 | 4.08 | |||
8 | A' | 1498 | 1473 | 7.50 | |||
9 | A' | 1476 | 1452 | 5.21 | |||
10 | A' | 1401 | 1378 | 11.76 | |||
11 | A' | 1376 | 1354 | 40.15 | |||
12 | A' | 1329 | 1307 | 14.23 | |||
13 | A' | 1293 | 1272 | 4.04 | |||
14 | A' | 1255 | 1234 | 1.18 | |||
15 | A' | 1097 | 1079 | 0.08 | |||
16 | A' | 1009 | 992 | 5.36 | |||
17 | A' | 990 | 974 | 0.08 | |||
18 | A' | 960 | 945 | 1.26 | |||
19 | A' | 898 | 883 | 5.99 | |||
20 | A' | 810 | 797 | 11.50 | |||
21 | A' | 629 | 618 | 0.96 | |||
22 | A' | 395 | 388 | 0.26 | |||
23 | A' | 332 | 326 | 0.40 | |||
24 | A' | 118 | 116 | 7.83 | |||
25 | A" | 3057 | 3006 | 23.46 | |||
26 | A" | 3053 | 3003 | 1.46 | |||
27 | A" | 3033 | 2983 | 14.03 | |||
28 | A" | 2936 | 2888 | 63.65 | |||
29 | A" | 1508 | 1483 | 14.75 | |||
30 | A" | 1482 | 1458 | 3.07 | |||
31 | A" | 1478 | 1454 | 1.57 | |||
32 | A" | 1233 | 1213 | 11.21 | |||
33 | A" | 1219 | 1199 | 1.51 | |||
34 | A" | 1085 | 1067 | 0.00 | |||
35 | A" | 1046 | 1029 | 0.23 | |||
36 | A" | 957 | 941 | 47.31 | |||
37 | A" | 936 | 920 | 1.94 | |||
38 | A" | 873 | 859 | 9.04 | |||
39 | A" | 386 | 380 | 0.07 | |||
40 | A" | 324 | 318 | 0.22 | |||
41 | A" | 300 | 295 | 0.33 | |||
42 | A" | 230 | 226 | 0.00 |
A | B | C |
---|---|---|
0.17326 | 0.10634 | 0.09647 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.262 | 1.353 | 0.000 |
H2 | -1.231 | 2.004 | 0.894 |
H3 | -1.231 | 2.004 | -0.894 |
H4 | -2.221 | 0.803 | 0.000 |
C5 | 1.247 | 1.100 | 0.000 |
H6 | 2.045 | 0.334 | 0.000 |
H7 | 1.359 | 1.736 | -0.898 |
H8 | 1.359 | 1.736 | 0.898 |
C9 | -0.097 | 0.402 | 0.000 |
C10 | -0.097 | -0.738 | 1.044 |
C11 | -0.097 | -0.738 | -1.044 |
H12 | 0.627 | -0.652 | 1.873 |
H13 | 0.627 | -0.652 | -1.873 |
H14 | -1.116 | -0.960 | 1.422 |
H15 | -1.116 | -0.960 | -1.422 |
O16 | 0.341 | -1.709 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | C10 | C11 | H12 | H13 | H14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1059 | 1.1059 | 1.1057 | 2.5222 | 3.4607 | 2.7966 | 2.7966 | 1.5045 | 2.6115 | 2.6115 | 3.3314 | 3.3314 | 2.7196 | 2.7196 | 3.4565 | H2 | 1.1059 | 1.7871 | 1.7951 | 2.7853 | 3.7843 | 3.1602 | 2.6035 | 2.1568 | 2.9709 | 3.5437 | 3.3861 | 4.2616 | 3.0133 | 3.7634 | 4.1301 | H3 | 1.1059 | 1.7871 | 1.7951 | 2.7853 | 3.7843 | 2.6035 | 3.1602 | 2.1568 | 3.5437 | 2.9709 | 4.2616 | 3.3861 | 3.7634 | 3.0133 | 4.1301 | H4 | 1.1057 | 1.7951 | 1.7951 | 3.4810 | 4.2917 | 3.8067 | 3.8067 | 2.1620 | 2.8241 | 2.8241 | 3.7062 | 3.7062 | 2.5205 | 2.5205 | 3.5879 | C5 | 2.5222 | 2.7853 | 2.7853 | 3.4810 | 1.1061 | 1.1058 | 1.1058 | 1.5141 | 2.5042 | 2.5042 | 2.6387 | 2.6387 | 3.4422 | 3.4422 | 2.9514 | H6 | 3.4607 | 3.7843 | 3.7843 | 4.2917 | 1.1061 | 1.8009 | 1.8009 | 2.1425 | 2.6120 | 2.6120 | 2.5478 | 2.5478 | 3.6993 | 3.6993 | 2.6600 | H7 | 2.7966 | 3.1602 | 2.6035 | 3.8067 | 1.1058 | 1.8009 | 1.7954 | 2.1684 | 3.4647 | 2.8733 | 3.7303 | 2.6811 | 4.3327 | 3.6966 | 3.7025 | H8 | 2.7966 | 2.6035 | 3.1602 | 3.8067 | 1.1058 | 1.8009 | 1.7954 | 2.1684 | 2.8733 | 3.4647 | 2.6811 | 3.7303 | 3.6966 | 4.3327 | 3.7025 | C9 | 1.5045 | 2.1568 | 2.1568 | 2.1620 | 1.5141 | 2.1425 | 2.1684 | 2.1684 | 1.5455 | 1.5455 | 2.2679 | 2.2679 | 2.2175 | 2.2175 | 2.1560 | C10 | 2.6115 | 2.9709 | 3.5437 | 2.8241 | 2.5042 | 2.6120 | 3.4647 | 2.8733 | 1.5455 | 2.0877 | 1.1039 | 3.0067 | 1.1096 | 2.6777 | 1.4916 | C11 | 2.6115 | 3.5437 | 2.9709 | 2.8241 | 2.5042 | 2.6120 | 2.8733 | 3.4647 | 1.5455 | 2.0877 | 3.0067 | 1.1039 | 2.6777 | 1.1096 | 1.4916 | H12 | 3.3314 | 3.3861 | 4.2616 | 3.7062 | 2.6387 | 2.5478 | 3.7303 | 2.6811 | 2.2679 | 1.1039 | 3.0067 | 3.7466 | 1.8260 | 3.7406 | 2.1699 | H13 | 3.3314 | 4.2616 | 3.3861 | 3.7062 | 2.6387 | 2.5478 | 2.6811 | 3.7303 | 2.2679 | 3.0067 | 1.1039 | 3.7466 | 3.7406 | 1.8260 | 2.1699 | H14 | 2.7196 | 3.0133 | 3.7634 | 2.5205 | 3.4422 | 3.6993 | 4.3327 | 3.6966 | 2.2175 | 1.1096 | 2.6777 | 1.8260 | 3.7406 | 2.8447 | 2.1692 | H15 | 2.7196 | 3.7634 | 3.0133 | 2.5205 | 3.4422 | 3.6993 | 3.6966 | 4.3327 | 2.2175 | 2.6777 | 1.1096 | 3.7406 | 1.8260 | 2.8447 | 2.1692 | O16 | 3.4565 | 4.1301 | 4.1301 | 3.5879 | 2.9514 | 2.6600 | 3.7025 | 3.7025 | 2.1560 | 1.4916 | 1.4916 | 2.1699 | 2.1699 | 2.1692 | 2.1692 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | C5 | 113.350 | C1 | C9 | C10 | 117.787 | |
C1 | C9 | C11 | 117.787 | H2 | C1 | H3 | 107.794 | |
H2 | C1 | H4 | 108.514 | H2 | C1 | C9 | 110.500 | |
H3 | C1 | H4 | 108.514 | H3 | C1 | C9 | 110.500 | |
H4 | C1 | C9 | 110.926 | C5 | C9 | C10 | 109.864 | |
C5 | C9 | C11 | 109.864 | H6 | C5 | H7 | 109.014 | |
H6 | C5 | H8 | 109.014 | H6 | C5 | C9 | 108.710 | |
H7 | C5 | H8 | 108.551 | H7 | C5 | C9 | 110.758 | |
H8 | C5 | C9 | 110.758 | C9 | C10 | H12 | 116.764 | |
C9 | C10 | H14 | 112.229 | C9 | C10 | O16 | 90.436 | |
C9 | C11 | H13 | 116.764 | C9 | C11 | H15 | 112.229 | |
C9 | C11 | O16 | 90.436 | C10 | C9 | C11 | 84.976 | |
C10 | O16 | C11 | 88.826 | H12 | C10 | H14 | 111.164 | |
H12 | C10 | O16 | 112.593 | H13 | C11 | H15 | 111.164 | |
H13 | C11 | O16 | 112.593 | H14 | C10 | O16 | 112.175 | |
H15 | C11 | O16 | 112.175 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.618 | |||
2 | H | 0.217 | |||
3 | H | 0.217 | |||
4 | H | 0.210 | |||
5 | C | -0.584 | |||
6 | H | 0.224 | |||
7 | H | 0.210 | |||
8 | H | 0.210 | |||
9 | C | -0.222 | |||
10 | C | -0.143 | |||
11 | C | -0.143 | |||
12 | H | 0.212 | |||
13 | H | 0.212 | |||
14 | H | 0.202 | |||
15 | H | 0.202 | |||
16 | O | -0.407 |
x | y | z | Total | |
---|---|---|---|---|
-0.633 | 2.040 | 0.000 | 2.136 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.631 | 0.049 | 0.000 |
y | 0.049 | 7.393 | 0.000 |
z | 0.000 | 0.000 | 8.074 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |