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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -287.600682 |
Energy at 298.15K | -287.610804 |
HF Energy | -287.600682 |
Nuclear repulsion energy | 237.843320 |
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 | 3643 | 3599 | 26.51 | |||
2 | A | 3505 | 3463 | 21.30 | |||
3 | A | 3039 | 3002 | 32.15 | |||
4 | A | 3035 | 2998 | 45.46 | |||
5 | A | 3012 | 2976 | 0.81 | |||
6 | A | 2987 | 2951 | 15.85 | |||
7 | A | 2971 | 2935 | 31.28 | |||
8 | A | 2961 | 2925 | 23.42 | |||
9 | A | 2948 | 2913 | 12.14 | |||
10 | A | 1712 | 1691 | 276.23 | |||
11 | A | 1557 | 1538 | 103.51 | |||
12 | A | 1457 | 1439 | 7.90 | |||
13 | A | 1449 | 1431 | 7.91 | |||
14 | A | 1442 | 1425 | 2.08 | |||
15 | A | 1409 | 1392 | 8.28 | |||
16 | A | 1365 | 1348 | 1.56 | |||
17 | A | 1353 | 1337 | 77.54 | |||
18 | A | 1316 | 1300 | 21.44 | |||
19 | A | 1274 | 1258 | 31.21 | |||
20 | A | 1225 | 1211 | 29.61 | |||
21 | A | 1206 | 1191 | 8.61 | |||
22 | A | 1099 | 1086 | 1.07 | |||
23 | A | 1079 | 1066 | 2.18 | |||
24 | A | 1042 | 1029 | 0.77 | |||
25 | A | 1023 | 1010 | 3.46 | |||
26 | A | 906 | 895 | 2.49 | |||
27 | A | 856 | 845 | 0.97 | |||
28 | A | 825 | 815 | 3.73 | |||
29 | A | 727 | 718 | 4.41 | |||
30 | A | 664 | 656 | 2.83 | |||
31 | A | 594 | 586 | 9.63 | |||
32 | A | 513 | 507 | 6.66 | |||
33 | A | 411 | 406 | 2.28 | |||
34 | A | 331 | 327 | 1.56 | |||
35 | A | 241 | 238 | 0.17 | |||
36 | A | 181 | 179 | 10.28 | |||
37 | A | 169 | 167 | 160.96 | |||
38 | A | 92 | 91 | 2.10 | |||
39 | A | 37 | 36 | 4.02 |
A | B | C |
---|---|---|
0.28263 | 0.06068 | 0.05263 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.740 | -0.195 | 0.032 |
H2 | -2.893 | -0.304 | 1.116 |
H3 | -3.533 | 0.462 | -0.351 |
H4 | -2.883 | -1.187 | -0.423 |
C5 | -1.353 | 0.370 | -0.276 |
H6 | -1.235 | 0.508 | -1.362 |
H7 | -1.233 | 1.367 | 0.170 |
C8 | -0.221 | -0.524 | 0.239 |
H9 | -0.258 | -1.513 | -0.246 |
H10 | -0.356 | -0.702 | 1.320 |
N11 | 2.181 | -0.782 | -0.169 |
H12 | 3.130 | -0.424 | -0.175 |
H13 | 2.043 | -1.782 | -0.104 |
C14 | 1.161 | 0.104 | 0.060 |
O15 | 1.358 | 1.314 | 0.113 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | N11 | H12 | H13 | C14 | O15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1001 | 1.0986 | 1.1003 | 1.5298 | 2.1685 | 2.1757 | 2.5489 | 2.8241 | 2.7569 | 4.9603 | 5.8786 | 5.0411 | 3.9125 | 4.3685 | H2 | 1.1001 | 1.7742 | 1.7746 | 2.1828 | 3.0898 | 2.5386 | 2.8208 | 3.2030 | 2.5763 | 5.2562 | 6.1612 | 5.2947 | 4.2087 | 4.6581 | H3 | 1.0986 | 1.7742 | 1.7739 | 2.1832 | 2.5106 | 2.5258 | 3.5052 | 3.8258 | 3.7734 | 5.8505 | 6.7238 | 6.0151 | 4.7249 | 4.9863 | H4 | 1.1003 | 1.7746 | 1.7739 | 2.1884 | 2.5432 | 3.0982 | 2.8221 | 2.6514 | 3.1081 | 5.0868 | 6.0666 | 4.9720 | 4.2723 | 4.9531 | C5 | 1.5298 | 2.1828 | 2.1832 | 2.1884 | 1.1009 | 1.0985 | 1.5312 | 2.1787 | 2.1655 | 3.7184 | 4.5538 | 4.0237 | 2.5496 | 2.8968 | H6 | 2.1685 | 3.0898 | 2.5106 | 2.5432 | 1.1009 | 1.7564 | 2.1573 | 2.5069 | 3.0704 | 3.8413 | 4.6187 | 4.1915 | 2.8151 | 3.0906 | H7 | 2.1757 | 2.5386 | 2.5258 | 3.0982 | 1.0985 | 1.7564 | 2.1457 | 3.0690 | 2.5245 | 4.0481 | 4.7288 | 4.5518 | 2.7083 | 2.5922 | C8 | 2.5489 | 2.8208 | 3.5052 | 2.8221 | 1.5312 | 2.1573 | 2.1457 | 1.1020 | 1.1038 | 2.4503 | 3.3783 | 2.6124 | 1.5283 | 2.4267 | H9 | 2.8241 | 3.2030 | 3.8258 | 2.6514 | 2.1787 | 2.5069 | 3.0690 | 1.1020 | 1.7655 | 2.5476 | 3.5596 | 2.3207 | 2.1729 | 3.2763 | H10 | 2.7569 | 2.5763 | 3.7734 | 3.1081 | 2.1655 | 3.0704 | 2.5245 | 1.1038 | 1.7655 | 2.9428 | 3.8032 | 2.9908 | 2.1298 | 2.9086 | N11 | 4.9603 | 5.2562 | 5.8505 | 5.0868 | 3.7184 | 3.8413 | 4.0481 | 2.4503 | 2.5476 | 2.9428 | 1.0142 | 1.0117 | 1.3708 | 2.2691 | H12 | 5.8786 | 6.1612 | 6.7238 | 6.0666 | 4.5538 | 4.6187 | 4.7288 | 3.3783 | 3.5596 | 3.8032 | 1.0142 | 1.7410 | 2.0527 | 2.4985 | H13 | 5.0411 | 5.2947 | 6.0151 | 4.9720 | 4.0237 | 4.1915 | 4.5518 | 2.6124 | 2.3207 | 2.9908 | 1.0117 | 1.7410 | 2.0885 | 3.1779 | C14 | 3.9125 | 4.2087 | 4.7249 | 4.2723 | 2.5496 | 2.8151 | 2.7083 | 1.5283 | 2.1729 | 2.1298 | 1.3708 | 2.0527 | 2.0885 | 1.2270 | O15 | 4.3685 | 4.6581 | 4.9863 | 4.9531 | 2.8968 | 3.0906 | 2.5922 | 2.4267 | 3.2763 | 2.9086 | 2.2691 | 2.4985 | 3.1779 | 1.2270 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.962 | C1 | C5 | H7 | 110.672 | |
C1 | C5 | C8 | 112.747 | H2 | C1 | H3 | 107.595 | |
H2 | C1 | H4 | 107.506 | H2 | C1 | C5 | 111.142 | |
H3 | C1 | H4 | 107.552 | H3 | C1 | C5 | 111.269 | |
H4 | C1 | C5 | 111.577 | C5 | C8 | H9 | 110.606 | |
C5 | C8 | H10 | 109.463 | C5 | C8 | C14 | 112.885 | |
H6 | C5 | H7 | 105.990 | H6 | C5 | C8 | 108.988 | |
H7 | C5 | C8 | 108.236 | C8 | C14 | N11 | 115.282 | |
C8 | C14 | O15 | 123.089 | H9 | C8 | H10 | 106.333 | |
H9 | C8 | C14 | 110.357 | H10 | C8 | C14 | 106.918 | |
N11 | C14 | O15 | 121.629 | H12 | N11 | H13 | 118.495 | |
H12 | N11 | C14 | 118.004 | H13 | N11 | C14 | 121.742 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.252 | |||
2 | H | 0.075 | |||
3 | H | 0.084 | |||
4 | H | 0.070 | |||
5 | C | -0.083 | |||
6 | H | 0.059 | |||
7 | H | 0.081 | |||
8 | C | -0.116 | |||
9 | H | 0.046 | |||
10 | H | 0.083 | |||
11 | N | -0.248 | |||
12 | H | 0.181 | |||
13 | H | 0.166 | |||
14 | C | 0.171 | |||
15 | O | -0.316 |
x | y | z | Total | |
---|---|---|---|---|
0.182 | -3.523 | -0.211 | 3.534 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.438 | -0.389 | -0.273 |
y | -0.389 | 9.425 | 0.045 |
z | -0.273 | 0.045 | 7.409 |
<r2> | 218.456 |
---|---|
(<r2>)1/2 | 14.780 |