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 | -291.171977 |
Energy at 298.15K | -291.188435 |
HF Energy | -291.171977 |
Nuclear repulsion energy | 330.036519 |
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 | 3635 | 3462 | 0.59 | |||
2 | A | 3539 | 3371 | 0.84 | |||
3 | A | 3122 | 2974 | 38.38 | |||
4 | A | 3111 | 2963 | 63.72 | |||
5 | A | 3106 | 2959 | 49.09 | |||
6 | A | 3101 | 2954 | 60.21 | |||
7 | A | 3090 | 2944 | 62.81 | |||
8 | A | 3048 | 2904 | 84.28 | |||
9 | A | 3046 | 2901 | 35.02 | |||
10 | A | 3043 | 2898 | 31.05 | |||
11 | A | 3041 | 2897 | 4.71 | |||
12 | A | 3027 | 2884 | 21.72 | |||
13 | A | 3023 | 2880 | 15.85 | |||
14 | A | 1671 | 1592 | 42.96 | |||
15 | A | 1516 | 1444 | 1.58 | |||
16 | A | 1504 | 1433 | 14.41 | |||
17 | A | 1499 | 1428 | 6.73 | |||
18 | A | 1492 | 1421 | 2.73 | |||
19 | A | 1488 | 1418 | 0.84 | |||
20 | A | 1434 | 1366 | 6.81 | |||
21 | A | 1402 | 1335 | 1.87 | |||
22 | A | 1393 | 1327 | 2.19 | |||
23 | A | 1388 | 1322 | 2.35 | |||
24 | A | 1380 | 1314 | 0.36 | |||
25 | A | 1370 | 1305 | 1.27 | |||
26 | A | 1344 | 1281 | 0.72 | |||
27 | A | 1310 | 1248 | 0.82 | |||
28 | A | 1298 | 1237 | 0.61 | |||
29 | A | 1293 | 1232 | 2.98 | |||
30 | A | 1237 | 1178 | 3.20 | |||
31 | A | 1208 | 1151 | 1.20 | |||
32 | A | 1151 | 1097 | 17.11 | |||
33 | A | 1133 | 1079 | 4.43 | |||
34 | A | 1107 | 1054 | 0.66 | |||
35 | A | 1087 | 1035 | 0.63 | |||
36 | A | 1061 | 1010 | 6.08 | |||
37 | A | 1053 | 1003 | 0.21 | |||
38 | A | 998 | 951 | 1.48 | |||
39 | A | 944 | 899 | 6.58 | |||
40 | A | 914 | 871 | 27.37 | |||
41 | A | 897 | 854 | 6.17 | |||
42 | A | 861 | 820 | 1.76 | |||
43 | A | 850 | 809 | 141.88 | |||
44 | A | 802 | 764 | 0.96 | |||
45 | A | 794 | 756 | 6.39 | |||
46 | A | 559 | 533 | 0.99 | |||
47 | A | 468 | 446 | 1.62 | |||
48 | A | 456 | 434 | 2.26 | |||
49 | A | 412 | 392 | 0.11 | |||
50 | A | 350 | 333 | 13.13 | |||
51 | A | 337 | 321 | 1.30 | |||
52 | A | 252 | 240 | 26.29 | |||
53 | A | 228 | 217 | 19.50 | |||
54 | A | 156 | 149 | 0.34 |
A | B | C |
---|---|---|
0.14210 | 0.07351 | 0.05338 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.881 | 0.017 | 0.288 |
C2 | 1.186 | -1.252 | -0.216 |
C3 | -0.300 | -1.268 | 0.160 |
C4 | -1.031 | -0.014 | -0.328 |
C5 | -0.324 | 1.252 | 0.179 |
C6 | 1.160 | 1.275 | -0.205 |
N7 | -2.451 | -0.102 | 0.031 |
H8 | 2.929 | 0.029 | -0.030 |
H9 | 1.885 | 0.012 | 1.387 |
H10 | 1.280 | -1.303 | -1.310 |
H11 | 1.683 | -2.144 | 0.181 |
H12 | -0.798 | -2.154 | -0.246 |
H13 | -0.395 | -1.324 | 1.255 |
H14 | -0.988 | -0.009 | -1.427 |
H15 | -0.418 | 1.287 | 1.275 |
H16 | -0.834 | 2.142 | -0.210 |
H17 | 1.639 | 2.175 | 0.198 |
H18 | 1.249 | 1.336 | -1.298 |
H19 | -2.955 | 0.712 | -0.309 |
H20 | -2.553 | -0.100 | 1.044 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5319 | 2.5341 | 2.9763 | 2.5291 | 1.5318 | 4.3407 | 1.0959 | 1.0990 | 2.1573 | 2.1720 | 3.4891 | 2.8126 | 3.3423 | 2.8061 | 3.4837 | 2.1734 | 2.1581 | 4.9221 | 4.4988 | C2 | 1.5319 | 1.5322 | 2.5412 | 2.9502 | 2.5276 | 3.8218 | 2.1714 | 2.1582 | 1.0989 | 1.0956 | 2.1794 | 2.1604 | 2.7814 | 3.3532 | 3.9498 | 3.4813 | 2.8061 | 4.5842 | 4.1097 | C3 | 2.5341 | 1.5322 | 1.5311 | 2.5205 | 2.9554 | 2.4501 | 3.4849 | 2.8144 | 2.1578 | 2.1676 | 1.0945 | 1.1010 | 2.1392 | 2.7909 | 3.4720 | 3.9518 | 3.3627 | 3.3459 | 2.6875 | C4 | 2.9763 | 2.5412 | 1.5311 | 1.5366 | 2.5457 | 1.4671 | 3.9716 | 3.3832 | 2.8224 | 3.4870 | 2.1542 | 2.1506 | 1.0998 | 2.1538 | 2.1690 | 3.4929 | 2.8222 | 2.0571 | 2.0507 | C5 | 2.5291 | 2.9502 | 2.5205 | 1.5366 | 1.5327 | 2.5261 | 3.4814 | 2.8063 | 3.3637 | 3.9443 | 3.4655 | 2.7927 | 2.1469 | 1.1008 | 1.0976 | 2.1692 | 2.1593 | 2.7305 | 2.7470 | C6 | 1.5318 | 2.5276 | 2.9554 | 2.5457 | 1.5327 | 3.8721 | 2.1712 | 2.1575 | 2.8075 | 3.4803 | 3.9497 | 3.3626 | 2.7852 | 2.1637 | 2.1745 | 1.0956 | 1.0990 | 4.1552 | 4.1517 | N7 | 4.3407 | 3.8218 | 2.4501 | 1.4671 | 2.5261 | 3.8721 | 5.3819 | 4.5445 | 4.1424 | 4.6129 | 2.6495 | 2.6864 | 2.0674 | 2.7584 | 2.7770 | 4.6844 | 4.1864 | 1.0170 | 1.0182 | H8 | 1.0959 | 2.1714 | 3.4849 | 3.9716 | 3.4814 | 2.1712 | 5.3819 | 1.7605 | 2.4756 | 2.5133 | 4.3248 | 3.8121 | 4.1588 | 3.8071 | 4.3198 | 2.5140 | 2.4780 | 5.9307 | 5.5876 | H9 | 1.0990 | 2.1582 | 2.8144 | 3.3832 | 2.8063 | 2.1575 | 4.5445 | 1.7605 | 3.0607 | 2.4786 | 3.8159 | 2.6463 | 4.0217 | 2.6353 | 3.8055 | 2.4802 | 3.0609 | 5.1767 | 4.4525 | H10 | 2.1573 | 1.0989 | 2.1578 | 2.8224 | 3.3637 | 2.8075 | 4.1424 | 2.4756 | 3.0607 | 1.7583 | 2.4850 | 3.0634 | 2.6140 | 4.0341 | 4.1890 | 3.8070 | 2.6392 | 4.7961 | 4.6560 | H11 | 2.1720 | 1.0956 | 2.1676 | 3.4870 | 3.9443 | 3.4803 | 4.6129 | 2.5133 | 2.4786 | 1.7583 | 2.5176 | 2.4786 | 3.7786 | 4.1695 | 4.9859 | 4.3187 | 3.8062 | 5.4693 | 4.7815 | H12 | 3.4891 | 2.1794 | 1.0945 | 2.1542 | 3.4655 | 3.9497 | 2.6495 | 4.3248 | 3.8159 | 2.4850 | 2.5176 | 1.7621 | 2.4564 | 3.7819 | 4.2972 | 4.9880 | 4.1812 | 3.5886 | 2.9941 | H13 | 2.8126 | 2.1604 | 1.1010 | 2.1506 | 2.7927 | 3.3626 | 2.6864 | 3.8121 | 2.6463 | 3.0634 | 2.4786 | 1.7621 | 3.0453 | 2.6115 | 3.7889 | 4.1832 | 4.0373 | 3.6262 | 2.4896 | H14 | 3.3423 | 2.7814 | 2.1392 | 1.0998 | 2.1469 | 2.7852 | 2.0674 | 4.1588 | 4.0217 | 2.6140 | 3.7786 | 2.4564 | 3.0453 | 3.0502 | 2.4762 | 3.7829 | 2.6134 | 2.3749 | 2.9262 | H15 | 2.8061 | 3.3532 | 2.7909 | 2.1538 | 1.1008 | 2.1637 | 2.7584 | 3.8071 | 2.6353 | 4.0341 | 4.1695 | 3.7819 | 2.6115 | 3.0502 | 1.7634 | 2.4867 | 3.0668 | 3.0455 | 2.5559 | H16 | 3.4837 | 3.9498 | 3.4720 | 2.1690 | 1.0976 | 2.1745 | 2.7770 | 4.3198 | 3.8055 | 4.1890 | 4.9859 | 4.2972 | 3.7889 | 2.4762 | 1.7634 | 2.5071 | 2.4846 | 2.5602 | 3.0913 | H17 | 2.1734 | 3.4813 | 3.9518 | 3.4929 | 2.1692 | 1.0956 | 4.6844 | 2.5140 | 2.4802 | 3.8070 | 4.3187 | 4.9880 | 4.1832 | 3.7829 | 2.4867 | 2.5071 | 1.7588 | 4.8485 | 4.8442 | H18 | 2.1581 | 2.8061 | 3.3627 | 2.8222 | 2.1593 | 1.0990 | 4.1864 | 2.4780 | 3.0609 | 2.6392 | 3.8062 | 4.1812 | 4.0373 | 2.6134 | 3.0668 | 2.4846 | 1.7588 | 4.3640 | 4.6908 | H19 | 4.9221 | 4.5842 | 3.3459 | 2.0571 | 2.7305 | 4.1552 | 1.0170 | 5.9307 | 5.1767 | 4.7961 | 5.4693 | 3.5886 | 3.6262 | 2.3749 | 3.0455 | 2.5602 | 4.8485 | 4.3640 | 1.6291 | H20 | 4.4988 | 4.1097 | 2.6875 | 2.0507 | 2.7470 | 4.1517 | 1.0182 | 5.5876 | 4.4525 | 4.6560 | 4.7815 | 2.9941 | 2.4896 | 2.9262 | 2.5559 | 3.0913 | 4.8442 | 4.6908 | 1.6291 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.591 | C1 | C2 | H10 | 109.069 | |
C1 | C2 | H11 | 110.408 | C1 | C6 | C5 | 111.236 | |
C1 | C6 | H17 | 110.524 | C1 | C6 | H18 | 109.125 | |
C2 | C1 | C6 | 111.179 | C2 | C1 | H8 | 110.341 | |
C2 | C1 | H9 | 109.131 | C2 | C3 | C4 | 112.104 | |
C2 | C3 | H12 | 111.039 | C2 | C3 | H13 | 109.161 | |
C3 | C2 | H10 | 109.081 | C3 | C2 | H11 | 110.044 | |
C3 | C4 | C5 | 110.490 | C3 | C4 | N7 | 109.585 | |
C3 | C4 | H14 | 107.672 | C4 | C3 | H12 | 109.130 | |
C4 | C3 | H13 | 108.475 | C4 | C5 | C6 | 112.073 | |
C4 | C5 | H15 | 108.366 | C4 | C5 | H16 | 109.733 | |
C4 | N7 | H19 | 110.500 | C4 | N7 | H20 | 109.885 | |
C5 | C4 | N7 | 114.473 | C5 | C4 | H14 | 107.896 | |
C5 | C6 | H17 | 110.134 | C5 | C6 | H18 | 109.157 | |
C6 | C1 | H8 | 110.330 | C6 | C1 | H9 | 109.082 | |
C6 | C5 | H15 | 109.401 | C6 | C5 | H16 | 110.430 | |
N7 | C4 | H14 | 106.422 | H8 | C1 | H9 | 106.657 | |
H10 | C2 | H11 | 106.502 | H12 | C3 | H13 | 106.756 | |
H15 | C5 | H16 | 106.668 | H17 | C6 | H18 | 106.537 | |
H19 | N7 | H20 | 106.345 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.310 | |||
2 | C | -0.301 | |||
3 | C | -0.214 | |||
4 | C | -0.281 | |||
5 | C | -0.210 | |||
6 | C | -0.292 | |||
7 | N | -0.596 | |||
8 | H | 0.146 | |||
9 | H | 0.148 | |||
10 | H | 0.149 | |||
11 | H | 0.147 | |||
12 | H | 0.166 | |||
13 | H | 0.140 | |||
14 | H | 0.146 | |||
15 | H | 0.146 | |||
16 | H | 0.140 | |||
17 | H | 0.147 | |||
18 | H | 0.149 | |||
19 | H | 0.290 | |||
20 | H | 0.289 |
x | y | z | Total | |
---|---|---|---|---|
0.714 | 1.137 | 0.480 | 1.426 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.278 | 0.010 | -0.088 |
y | 0.010 | 11.390 | 0.022 |
z | -0.088 | 0.022 | 10.146 |
<r2> | 233.004 |
---|---|
(<r2>)1/2 | 15.264 |