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 | -213.585416 |
Energy at 298.15K | -213.577438 |
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 | 3544 | 3403 | 1.41 | |||
2 | A | 3462 | 3324 | 3.23 | |||
3 | A | 3125 | 3001 | 40.53 | |||
4 | A | 3112 | 2989 | 44.99 | |||
5 | A | 3106 | 2983 | 49.40 | |||
6 | A | 3105 | 2982 | 31.02 | |||
7 | A | 3074 | 2952 | 10.03 | |||
8 | A | 3044 | 2923 | 31.43 | |||
9 | A | 3040 | 2919 | 34.97 | |||
10 | A | 3036 | 2915 | 17.63 | |||
11 | A | 2914 | 2799 | 82.81 | |||
12 | A | 1698 | 1630 | 36.09 | |||
13 | A | 1541 | 1479 | 6.51 | |||
14 | A | 1531 | 1470 | 2.60 | |||
15 | A | 1528 | 1468 | 3.64 | |||
16 | A | 1522 | 1461 | 2.64 | |||
17 | A | 1507 | 1447 | 0.29 | |||
18 | A | 1442 | 1385 | 6.59 | |||
19 | A | 1436 | 1379 | 3.61 | |||
20 | A | 1432 | 1375 | 5.25 | |||
21 | A | 1405 | 1349 | 17.12 | |||
22 | A | 1355 | 1301 | 6.53 | |||
23 | A | 1317 | 1265 | 1.70 | |||
24 | A | 1274 | 1224 | 0.30 | |||
25 | A | 1206 | 1158 | 1.72 | |||
26 | A | 1174 | 1127 | 10.90 | |||
27 | A | 1069 | 1026 | 2.29 | |||
28 | A | 1034 | 993 | 2.84 | |||
29 | A | 1028 | 988 | 6.00 | |||
30 | A | 994 | 955 | 2.72 | |||
31 | A | 950 | 912 | 15.94 | |||
32 | A | 887 | 852 | 110.85 | |||
33 | A | 819 | 786 | 3.82 | |||
34 | A | 774 | 743 | 1.46 | |||
35 | A | 481 | 462 | 8.00 | |||
36 | A | 455 | 437 | 5.07 | |||
37 | A | 375 | 360 | 0.72 | |||
38 | A | 300 | 288 | 41.37 | |||
39 | A | 258 | 247 | 0.14 | |||
40 | A | 231 | 221 | 6.91 | |||
41 | A | 226 | 217 | 8.92 | |||
42 | A | 102 | 98 | 1.87 |
A | B | C |
---|---|---|
0.26022 | 0.11298 | 0.08685 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.576 | 1.382 | -0.239 |
H2 | -0.208 | 1.944 | 0.086 |
H3 | 1.413 | 1.843 | 0.118 |
C4 | 1.780 | -0.725 | -0.007 |
H5 | 1.922 | -0.770 | -1.093 |
H6 | 2.654 | -0.225 | 0.428 |
H7 | 1.752 | -1.748 | 0.386 |
C8 | 0.489 | 0.026 | 0.328 |
H9 | 0.379 | 0.037 | 1.430 |
C10 | -0.738 | -0.699 | -0.249 |
H11 | -0.622 | -0.757 | -1.339 |
H12 | -0.735 | -1.730 | 0.131 |
C13 | -2.080 | -0.042 | 0.093 |
H14 | -2.917 | -0.643 | -0.280 |
H15 | -2.171 | 0.952 | -0.361 |
H16 | -2.208 | 0.066 | 1.178 |
N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0188 | 1.0197 | 2.4378 | 2.6783 | 2.7101 | 3.4011 | 1.4722 | 2.1527 | 2.4610 | 2.6868 | 3.3970 | 3.0319 | 4.0378 | 2.7833 | 3.3900 | H2 | 1.0188 | 1.6246 | 3.3301 | 3.6469 | 3.6080 | 4.1910 | 2.0555 | 2.4062 | 2.7166 | 3.0819 | 3.7122 | 2.7290 | 3.7635 | 2.2442 | 2.9528 | H3 | 1.0197 | 1.6246 | 2.5979 | 2.9252 | 2.4322 | 3.6171 | 2.0494 | 2.4603 | 3.3499 | 3.6085 | 4.1690 | 3.9689 | 5.0085 | 3.7237 | 4.1706 | C4 | 2.4378 | 3.3301 | 2.5979 | 1.0958 | 1.0976 | 1.0957 | 1.5305 | 2.1470 | 2.5289 | 2.7460 | 2.7110 | 3.9207 | 4.7051 | 4.3064 | 4.2348 | H5 | 2.6783 | 3.6469 | 2.9252 | 1.0958 | 1.7735 | 1.7808 | 2.1693 | 3.0659 | 2.7915 | 2.5558 | 3.0784 | 4.2370 | 4.9085 | 4.5006 | 4.7870 | H6 | 2.7101 | 3.6080 | 2.4322 | 1.0976 | 1.7735 | 1.7707 | 2.1820 | 2.4999 | 3.4909 | 3.7597 | 3.7200 | 4.7494 | 5.6314 | 5.0288 | 4.9286 | H7 | 3.4011 | 4.1910 | 3.6171 | 1.0957 | 1.7808 | 1.7707 | 2.1781 | 2.4821 | 2.7747 | 3.0967 | 2.4995 | 4.2042 | 4.8434 | 4.8200 | 4.4269 | C8 | 1.4722 | 2.0555 | 2.0494 | 1.5305 | 2.1693 | 2.1820 | 2.1781 | 1.1084 | 1.5369 | 2.1502 | 2.1493 | 2.5804 | 3.5237 | 2.8994 | 2.8283 | H9 | 2.1527 | 2.4062 | 2.4603 | 2.1470 | 3.0659 | 2.4999 | 2.4821 | 1.1084 | 2.1467 | 3.0498 | 2.4604 | 2.8005 | 3.7753 | 3.2479 | 2.6000 | C10 | 2.4610 | 2.7166 | 3.3499 | 2.5289 | 2.7915 | 3.4909 | 2.7747 | 1.5369 | 2.1467 | 1.0979 | 1.0985 | 1.5329 | 2.1802 | 2.1892 | 2.1869 | H11 | 2.6868 | 3.0819 | 3.6085 | 2.7460 | 2.5558 | 3.7597 | 3.0967 | 2.1502 | 3.0498 | 1.0979 | 1.7661 | 2.1648 | 2.5302 | 2.5052 | 3.0866 | H12 | 3.3970 | 3.7122 | 4.1690 | 2.7110 | 3.0784 | 3.7200 | 2.4995 | 2.1493 | 2.4604 | 1.0985 | 1.7661 | 2.1587 | 2.4723 | 3.0817 | 2.5482 | C13 | 3.0319 | 2.7290 | 3.9689 | 3.9207 | 4.2370 | 4.7494 | 4.2042 | 2.5804 | 2.8005 | 1.5329 | 2.1648 | 2.1587 | 1.0958 | 1.0962 | 1.0979 | H14 | 4.0378 | 3.7635 | 5.0085 | 4.7051 | 4.9085 | 5.6314 | 4.8434 | 3.5237 | 3.7753 | 2.1802 | 2.5302 | 2.4723 | 1.0958 | 1.7625 | 1.7691 | H15 | 2.7833 | 2.2442 | 3.7237 | 4.3064 | 4.5006 | 5.0288 | 4.8200 | 2.8994 | 3.2479 | 2.1892 | 2.5052 | 3.0817 | 1.0962 | 1.7625 | 1.7758 | H16 | 3.3900 | 2.9528 | 4.1706 | 4.2348 | 4.7870 | 4.9286 | 4.4269 | 2.8283 | 2.6000 | 2.1869 | 3.0866 | 2.5482 | 1.0979 | 1.7691 | 1.7758 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C8 | C4 | 108.544 | N1 | C8 | H9 | 112.299 | |
N1 | C8 | C10 | 109.727 | H2 | N1 | H3 | 105.683 | |
H2 | N1 | C8 | 109.879 | H3 | N1 | C8 | 109.317 | |
C4 | C8 | H9 | 107.827 | C4 | C8 | C10 | 111.063 | |
H5 | C4 | H6 | 107.915 | H5 | C4 | H7 | 108.698 | |
H5 | C4 | C8 | 110.277 | H6 | C4 | H7 | 107.675 | |
H6 | C4 | C8 | 111.186 | H7 | C4 | C8 | 110.980 | |
C8 | C10 | H11 | 108.232 | C8 | C10 | H12 | 108.131 | |
C8 | C10 | C13 | 114.402 | H9 | C8 | C10 | 107.386 | |
C10 | C13 | H14 | 110.981 | C10 | C13 | H15 | 111.669 | |
C10 | C13 | H16 | 111.387 | H11 | C10 | H12 | 107.045 | |
H11 | C10 | C13 | 109.639 | H12 | C10 | C13 | 109.131 | |
H14 | C13 | H15 | 107.035 | H14 | C13 | H16 | 107.499 | |
H15 | C13 | H16 | 108.061 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.721 | -0.954 | -0.933 | |
2 | H | 0.295 | 0.336 | 0.330 | |
3 | H | 0.291 | 0.347 | 0.348 | |
4 | C | -0.443 | -0.324 | -0.416 | |
5 | H | 0.156 | 0.090 | 0.118 | |
6 | H | 0.132 | 0.083 | 0.109 | |
7 | H | 0.140 | 0.055 | 0.082 | |
8 | C | 0.044 | 0.447 | 0.406 | |
9 | H | 0.099 | -0.074 | -0.049 | |
10 | C | -0.230 | 0.067 | 0.052 | |
11 | H | 0.141 | 0.002 | 0.017 | |
12 | H | 0.125 | -0.023 | -0.009 | |
13 | C | -0.459 | -0.167 | -0.213 | |
14 | H | 0.146 | 0.046 | 0.057 | |
15 | H | 0.147 | 0.046 | 0.062 | |
16 | H | 0.138 | 0.024 | 0.039 |
x | y | z | Total | |
---|---|---|---|---|
-0.025 | 0.196 | 1.266 | 1.282 | |
CHELPG | -0.007 | 0.227 | 1.253 | 1.274 |
AIM | ||||
ESP | -0.013 | 0.220 | 1.250 | 1.269 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 151.606 |
---|---|
(<r2>)1/2 | 12.313 |