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 | -236.928756 |
Energy at 298.15K | -236.943633 |
HF Energy | -236.928756 |
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' | 3067 | 3007 | 101.61 | |||
2 | A' | 3058 | 2998 | 79.61 | |||
3 | A' | 3055 | 2996 | 44.14 | |||
4 | A' | 3006 | 2947 | 63.46 | |||
5 | A' | 2988 | 2930 | 12.98 | |||
6 | A' | 2985 | 2926 | 27.23 | |||
7 | A' | 2966 | 2908 | 80.98 | |||
8 | A' | 2936 | 2878 | 14.27 | |||
9 | A' | 1520 | 1490 | 4.86 | |||
10 | A' | 1510 | 1480 | 6.47 | |||
11 | A' | 1499 | 1469 | 10.05 | |||
12 | A' | 1489 | 1460 | 0.79 | |||
13 | A' | 1413 | 1385 | 2.05 | |||
14 | A' | 1409 | 1381 | 4.02 | |||
15 | A' | 1369 | 1342 | 1.42 | |||
16 | A' | 1360 | 1334 | 0.76 | |||
17 | A' | 1298 | 1273 | 1.45 | |||
18 | A' | 1189 | 1166 | 0.09 | |||
19 | A' | 1162 | 1139 | 0.78 | |||
20 | A' | 1051 | 1031 | 0.03 | |||
21 | A' | 967 | 948 | 1.65 | |||
22 | A' | 953 | 935 | 2.52 | |||
23 | A' | 814 | 798 | 1.42 | |||
24 | A' | 759 | 744 | 3.51 | |||
25 | A' | 432 | 424 | 0.20 | |||
26 | A' | 384 | 377 | 0.12 | |||
27 | A' | 223 | 219 | 0.01 | |||
28 | A' | 201 | 197 | 0.01 | |||
29 | A' | 73 | 72 | 0.00 | |||
30 | A" | 3076 | 3016 | 28.31 | |||
31 | A" | 3063 | 3003 | 19.57 | |||
32 | A" | 3055 | 2995 | 26.01 | |||
33 | A" | 2997 | 2938 | 0.74 | |||
34 | A" | 2986 | 2927 | 53.96 | |||
35 | A" | 2959 | 2901 | 0.44 | |||
36 | A" | 1509 | 1479 | 4.11 | |||
37 | A" | 1503 | 1474 | 0.10 | |||
38 | A" | 1501 | 1472 | 0.81 | |||
39 | A" | 1480 | 1451 | 0.03 | |||
40 | A" | 1407 | 1380 | 1.29 | |||
41 | A" | 1374 | 1347 | 0.93 | |||
42 | A" | 1305 | 1279 | 2.41 | |||
43 | A" | 1268 | 1244 | 4.35 | |||
44 | A" | 1162 | 1140 | 6.62 | |||
45 | A" | 1049 | 1029 | 1.99 | |||
46 | A" | 1020 | 1000 | 0.00 | |||
47 | A" | 983 | 964 | 6.55 | |||
48 | A" | 873 | 856 | 0.03 | |||
49 | A" | 765 | 750 | 0.23 | |||
50 | A" | 450 | 441 | 0.23 | |||
51 | A" | 317 | 310 | 0.03 | |||
52 | A" | 268 | 263 | 0.03 | |||
53 | A" | 210 | 206 | 0.08 | |||
54 | A" | 72 | 70 | 0.00 |
A | B | C |
---|---|---|
0.21752 | 0.06111 | 0.05260 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.099 | -0.183 | 0.000 |
C2 | 1.281 | -0.861 | 0.000 |
H3 | -0.871 | -0.976 | 0.000 |
C4 | -0.316 | 0.676 | 1.265 |
C5 | -0.316 | 0.676 | -1.265 |
C6 | -0.316 | -0.105 | 2.586 |
C7 | -0.316 | -0.105 | -2.586 |
H8 | 2.082 | -0.104 | 0.000 |
H9 | 1.420 | -1.498 | 0.885 |
H10 | 1.420 | -1.498 | -0.885 |
H11 | 0.461 | 1.460 | 1.300 |
H12 | 0.461 | 1.460 | -1.300 |
H13 | -1.279 | 1.205 | 1.166 |
H14 | -1.279 | 1.205 | -1.166 |
H15 | -0.562 | 0.553 | 3.432 |
H16 | -0.562 | 0.553 | -3.432 |
H17 | -1.062 | -0.915 | 2.565 |
H18 | 0.663 | -0.559 | 2.797 |
H19 | -1.062 | -0.915 | -2.565 |
H20 | 0.663 | -0.559 | -2.797 |
C1 | C2 | H3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5378 | 1.1068 | 1.5443 | 1.5443 | 2.5964 | 2.5964 | 2.1823 | 2.1956 | 2.1956 | 2.1688 | 2.1688 | 2.1626 | 2.1626 | 3.5406 | 3.5406 | 2.8356 | 2.9231 | 2.8356 | 2.9231 | C2 | 1.5378 | 2.1546 | 2.5521 | 2.5521 | 3.1318 | 3.1318 | 1.1025 | 1.0987 | 1.0987 | 2.7841 | 2.7841 | 3.4901 | 3.4901 | 4.1444 | 4.1444 | 3.4739 | 2.8801 | 3.4739 | 2.8801 | H3 | 1.1068 | 2.1546 | 2.1538 | 2.1538 | 2.7847 | 2.7847 | 3.0786 | 2.5106 | 2.5106 | 3.0661 | 3.0661 | 2.5069 | 2.5069 | 3.7702 | 3.7702 | 2.5724 | 3.2169 | 2.5724 | 3.2169 | C4 | 1.5443 | 2.5521 | 2.1538 | 2.5300 | 1.5350 | 3.9297 | 2.8207 | 2.8079 | 3.5158 | 1.1044 | 2.7926 | 1.1032 | 2.6676 | 2.1845 | 4.7052 | 2.1860 | 2.1978 | 4.2138 | 4.3568 | C5 | 1.5443 | 2.5521 | 2.1538 | 2.5300 | 3.9297 | 1.5350 | 2.8207 | 3.5158 | 2.8079 | 2.7926 | 1.1044 | 2.6676 | 1.1032 | 4.7052 | 2.1845 | 4.2138 | 4.3568 | 2.1860 | 2.1978 | C6 | 2.5964 | 3.1318 | 2.7847 | 1.5350 | 3.9297 | 5.1723 | 3.5265 | 2.8012 | 4.1230 | 2.1700 | 4.2613 | 2.1593 | 4.0893 | 1.1002 | 6.0593 | 1.1014 | 1.0993 | 5.2671 | 5.4900 | C7 | 2.5964 | 3.1318 | 2.7847 | 3.9297 | 1.5350 | 5.1723 | 3.5265 | 4.1230 | 2.8012 | 4.2613 | 2.1700 | 4.0893 | 2.1593 | 6.0593 | 1.1002 | 5.2671 | 5.4900 | 1.1014 | 1.0993 | H8 | 2.1823 | 1.1025 | 3.0786 | 2.8207 | 2.8207 | 3.5265 | 3.5265 | 1.7786 | 1.7786 | 2.6004 | 2.6004 | 3.7901 | 3.7901 | 4.3818 | 4.3818 | 4.1374 | 3.1688 | 4.1374 | 3.1688 | H9 | 2.1956 | 1.0987 | 2.5106 | 2.8079 | 3.5158 | 2.8012 | 4.1230 | 1.7786 | 1.7695 | 3.1371 | 3.8003 | 3.8301 | 4.3353 | 3.8243 | 5.1741 | 3.0532 | 2.2606 | 4.2893 | 3.8740 | H10 | 2.1956 | 1.0987 | 2.5106 | 3.5158 | 2.8079 | 4.1230 | 2.8012 | 1.7786 | 1.7695 | 3.8003 | 3.1371 | 4.3353 | 3.8301 | 5.1741 | 3.8243 | 4.2893 | 3.8740 | 3.0532 | 2.2606 | H11 | 2.1688 | 2.7841 | 3.0661 | 1.1044 | 2.7926 | 2.1700 | 4.2613 | 2.6004 | 3.1371 | 3.8003 | 2.6003 | 1.7636 | 3.0288 | 2.5327 | 4.9259 | 3.0923 | 2.5214 | 4.7854 | 4.5719 | H12 | 2.1688 | 2.7841 | 3.0661 | 2.7926 | 1.1044 | 4.2613 | 2.1700 | 2.6004 | 3.8003 | 3.1371 | 2.6003 | 3.0288 | 1.7636 | 4.9259 | 2.5327 | 4.7854 | 4.5719 | 3.0923 | 2.5214 | H13 | 2.1626 | 3.4901 | 2.5069 | 1.1032 | 2.6676 | 2.1593 | 4.0893 | 3.7901 | 3.8301 | 4.3353 | 1.7636 | 3.0288 | 2.3316 | 2.4648 | 4.6990 | 2.5497 | 3.0892 | 4.2965 | 4.7524 | H14 | 2.1626 | 3.4901 | 2.5069 | 2.6676 | 1.1032 | 4.0893 | 2.1593 | 3.7901 | 4.3353 | 3.8301 | 3.0288 | 1.7636 | 2.3316 | 4.6990 | 2.4648 | 4.2965 | 4.7524 | 2.5497 | 3.0892 | H15 | 3.5406 | 4.1444 | 3.7702 | 2.1845 | 4.7052 | 1.1002 | 6.0593 | 4.3818 | 3.8243 | 5.1741 | 2.5327 | 4.9259 | 2.4648 | 4.6990 | 6.8643 | 1.7775 | 1.7725 | 6.1942 | 6.4450 | H16 | 3.5406 | 4.1444 | 3.7702 | 4.7052 | 2.1845 | 6.0593 | 1.1002 | 4.3818 | 5.1741 | 3.8243 | 4.9259 | 2.5327 | 4.6990 | 2.4648 | 6.8643 | 6.1942 | 6.4450 | 1.7775 | 1.7725 | H17 | 2.8356 | 3.4739 | 2.5724 | 2.1860 | 4.2138 | 1.1014 | 5.2671 | 4.1374 | 3.0532 | 4.2893 | 3.0923 | 4.7854 | 2.5497 | 4.2965 | 1.7775 | 6.1942 | 1.7767 | 5.1292 | 5.6433 | H18 | 2.9231 | 2.8801 | 3.2169 | 2.1978 | 4.3568 | 1.0993 | 5.4900 | 3.1688 | 2.2606 | 3.8740 | 2.5214 | 4.5719 | 3.0892 | 4.7524 | 1.7725 | 6.4450 | 1.7767 | 5.6433 | 5.5935 | H19 | 2.8356 | 3.4739 | 2.5724 | 4.2138 | 2.1860 | 5.2671 | 1.1014 | 4.1374 | 4.2893 | 3.0532 | 4.7854 | 3.0923 | 4.2965 | 2.5497 | 6.1942 | 1.7775 | 5.1292 | 5.6433 | 1.7767 | H20 | 2.9231 | 2.8801 | 3.2169 | 4.3568 | 2.1978 | 5.4900 | 1.0993 | 3.1688 | 3.8740 | 2.2606 | 4.5719 | 2.5214 | 4.7524 | 3.0892 | 6.4450 | 1.7725 | 5.6433 | 5.5935 | 1.7767 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H8 | 110.457 | C1 | C2 | H9 | 111.616 | |
C1 | C2 | H10 | 111.616 | C1 | C4 | C6 | 114.901 | |
C1 | C4 | H11 | 108.818 | C1 | C4 | H13 | 108.458 | |
C1 | C5 | C7 | 114.901 | C1 | C5 | H12 | 108.818 | |
C1 | C5 | H14 | 108.458 | C2 | C1 | H3 | 107.937 | |
C2 | C1 | C4 | 111.762 | C2 | C1 | C5 | 111.762 | |
H3 | C1 | C4 | 107.555 | H3 | C1 | C5 | 107.555 | |
C4 | C1 | C5 | 110.063 | C4 | C6 | H15 | 110.802 | |
C4 | C6 | H17 | 110.962 | C4 | C6 | H18 | 112.042 | |
C5 | C7 | H16 | 110.802 | C5 | C7 | H19 | 110.962 | |
C5 | C7 | H20 | 112.042 | C6 | C4 | H11 | 109.420 | |
C6 | C4 | H13 | 108.736 | C7 | C5 | H12 | 109.420 | |
C7 | C5 | H14 | 108.736 | H8 | C2 | H9 | 107.838 | |
H8 | C2 | H10 | 107.838 | H9 | C2 | H10 | 107.296 | |
H11 | C4 | H13 | 106.147 | H12 | C5 | H14 | 106.147 | |
H15 | C6 | H17 | 107.693 | H15 | C6 | H18 | 107.425 | |
H16 | C7 | H19 | 107.693 | H16 | C7 | H20 | 107.425 | |
H17 | C6 | H18 | 107.725 | H19 | C7 | H20 | 107.725 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.067 | |||
2 | C | -0.464 | |||
3 | H | 0.119 | |||
4 | C | -0.256 | |||
5 | C | -0.256 | |||
6 | C | -0.461 | |||
7 | C | -0.461 | |||
8 | H | 0.140 | |||
9 | H | 0.149 | |||
10 | H | 0.149 | |||
11 | H | 0.131 | |||
12 | H | 0.131 | |||
13 | H | 0.132 | |||
14 | H | 0.132 | |||
15 | H | 0.146 | |||
16 | H | 0.146 | |||
17 | H | 0.145 | |||
18 | H | 0.150 | |||
19 | H | 0.145 | |||
20 | H | 0.150 |
x | y | z | Total | |
---|---|---|---|---|
-0.049 | 0.022 | 0.000 | 0.054 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.142 | -0.306 | 0.000 |
y | -0.306 | 9.103 | 0.000 |
z | 0.000 | 0.000 | 11.273 |
<r2> | 240.035 |
---|---|
(<r2>)1/2 | 15.493 |