Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -213.816574 |
Energy at 298.15K | -213.829230 |
Nuclear repulsion energy | 193.037280 |
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 | 3575 | 3435 | 0.22 | |||
2 | A | 3495 | 3358 | 1.83 | |||
3 | A | 3113 | 2991 | 38.70 | |||
4 | A | 3110 | 2988 | 36.82 | |||
5 | A | 3102 | 2980 | 69.76 | |||
6 | A | 3096 | 2974 | 10.23 | |||
7 | A | 3060 | 2940 | 36.72 | |||
8 | A | 3038 | 2919 | 31.67 | |||
9 | A | 3032 | 2914 | 10.10 | |||
10 | A | 3028 | 2910 | 26.98 | |||
11 | A | 2928 | 2814 | 77.98 | |||
12 | A | 1669 | 1604 | 26.49 | |||
13 | A | 1530 | 1470 | 10.82 | |||
14 | A | 1520 | 1460 | 1.96 | |||
15 | A | 1517 | 1458 | 2.24 | |||
16 | A | 1508 | 1449 | 1.81 | |||
17 | A | 1502 | 1443 | 0.97 | |||
18 | A | 1443 | 1387 | 11.05 | |||
19 | A | 1425 | 1369 | 0.57 | |||
20 | A | 1414 | 1359 | 5.70 | |||
21 | A | 1383 | 1329 | 2.35 | |||
22 | A | 1354 | 1300 | 0.12 | |||
23 | A | 1318 | 1266 | 8.46 | |||
24 | A | 1235 | 1187 | 0.25 | |||
25 | A | 1198 | 1151 | 2.44 | |||
26 | A | 1175 | 1129 | 4.41 | |||
27 | A | 1090 | 1047 | 2.53 | |||
28 | A | 1083 | 1041 | 12.15 | |||
29 | A | 971 | 933 | 0.19 | |||
30 | A | 940 | 903 | 6.01 | |||
31 | A | 935 | 898 | 13.96 | |||
32 | A | 926 | 890 | 23.08 | |||
33 | A | 849 | 816 | 99.88 | |||
34 | A | 797 | 766 | 4.45 | |||
35 | A | 483 | 464 | 6.92 | |||
36 | A | 416 | 399 | 0.63 | |||
37 | A | 362 | 348 | 0.46 | |||
38 | A | 279 | 268 | 21.90 | |||
39 | A | 266 | 256 | 1.57 | |||
40 | A | 235 | 225 | 15.56 | |||
41 | A | 220 | 211 | 18.12 | |||
42 | A | 115 | 111 | 4.75 |
A | B | C |
---|---|---|
0.24855 | 0.11485 | 0.08652 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.015 | -0.025 | -0.194 |
H2 | -2.815 | -0.601 | 0.057 |
H3 | -2.137 | 0.850 | 0.310 |
C4 | -0.777 | -0.683 | 0.239 |
H5 | -0.664 | -0.743 | 1.339 |
H6 | -0.810 | -1.718 | -0.124 |
C7 | 1.733 | -0.795 | 0.024 |
H8 | 1.883 | -0.820 | 1.110 |
H9 | 1.672 | -1.832 | -0.327 |
H10 | 2.627 | -0.345 | -0.421 |
C11 | 0.591 | 1.460 | 0.110 |
H12 | 1.488 | 1.929 | -0.308 |
H13 | -0.269 | 2.054 | -0.218 |
H14 | 0.660 | 1.531 | 1.203 |
C15 | 0.472 | -0.002 | -0.343 |
H16 | 0.356 | -0.010 | -1.435 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | H14 | C15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0170 | 1.0171 | 1.4681 | 2.1661 | 2.0792 | 3.8332 | 4.1870 | 4.1082 | 4.6589 | 3.0145 | 4.0127 | 2.7149 | 3.3955 | 2.4919 | 2.6759 | H2 | 1.0170 | 1.6215 | 2.0477 | 2.5078 | 2.3017 | 4.5524 | 4.8194 | 4.6681 | 5.4687 | 3.9808 | 5.0046 | 3.6885 | 4.2347 | 3.3648 | 3.5532 | H3 | 1.0171 | 1.6215 | 2.0511 | 2.4017 | 2.9229 | 4.2155 | 4.4264 | 4.7017 | 4.9659 | 2.8021 | 3.8322 | 2.2842 | 3.0142 | 2.8214 | 3.1619 | C4 | 1.4681 | 2.0477 | 2.0511 | 1.1069 | 1.0968 | 2.5220 | 2.8022 | 2.7633 | 3.4838 | 2.5458 | 3.5003 | 2.8211 | 2.8098 | 1.5373 | 2.1305 | H5 | 2.1661 | 2.5078 | 2.4017 | 1.1069 | 1.7639 | 2.7351 | 2.5585 | 3.0688 | 3.7534 | 2.8178 | 3.8057 | 3.2254 | 2.6348 | 2.1608 | 3.0450 | H6 | 2.0792 | 2.3017 | 2.9229 | 1.0968 | 1.7639 | 2.7096 | 3.0955 | 2.4929 | 3.7129 | 3.4806 | 4.3142 | 3.8111 | 3.8045 | 2.1530 | 2.4481 | C7 | 3.8332 | 4.5524 | 4.2155 | 2.5220 | 2.7351 | 2.7096 | 1.0971 | 1.0957 | 1.0950 | 2.5300 | 2.7553 | 3.4906 | 2.8200 | 1.5345 | 2.1548 | H8 | 4.1870 | 4.8194 | 4.4264 | 2.8022 | 2.5585 | 3.0955 | 1.0971 | 1.7701 | 1.7676 | 2.8058 | 3.1186 | 3.8282 | 2.6516 | 2.1845 | 3.0770 | H9 | 4.1082 | 4.6681 | 4.7017 | 2.7633 | 3.0688 | 2.4929 | 1.0957 | 1.7701 | 1.7693 | 3.4922 | 3.7650 | 4.3444 | 3.8300 | 2.1879 | 2.5056 | H10 | 4.6589 | 5.4687 | 4.9659 | 3.4838 | 3.7534 | 3.7129 | 1.0950 | 1.7676 | 1.7693 | 2.7728 | 2.5459 | 3.7659 | 3.1662 | 2.1835 | 2.5100 | C11 | 3.0145 | 3.9808 | 2.8021 | 2.5458 | 2.8178 | 3.4806 | 2.5300 | 2.8058 | 3.4922 | 2.7728 | 1.0952 | 1.0946 | 1.0979 | 1.5352 | 2.1453 | H12 | 4.0127 | 5.0046 | 3.8322 | 3.5003 | 3.8057 | 4.3142 | 2.7553 | 3.1186 | 3.7650 | 2.5459 | 1.0952 | 1.7634 | 1.7683 | 2.1821 | 2.5123 | H13 | 2.7149 | 3.6885 | 2.2842 | 2.8211 | 3.2254 | 3.8111 | 3.4906 | 3.8282 | 4.3444 | 3.7659 | 1.0946 | 1.7634 | 1.7766 | 2.1887 | 2.4758 | H14 | 3.3955 | 4.2347 | 3.0142 | 2.8098 | 2.6348 | 3.8045 | 2.8200 | 2.6516 | 3.8300 | 3.1662 | 1.0979 | 1.7683 | 1.7766 | 2.1850 | 3.0701 | C15 | 2.4919 | 3.3648 | 2.8214 | 1.5373 | 2.1608 | 2.1530 | 1.5345 | 2.1845 | 2.1879 | 2.1835 | 1.5352 | 2.1821 | 2.1887 | 2.1850 | 1.0983 | H16 | 2.6759 | 3.5532 | 3.1619 | 2.1305 | 3.0450 | 2.4481 | 2.1548 | 3.0770 | 2.5056 | 2.5100 | 2.1453 | 2.5123 | 2.4758 | 3.0701 | 1.0983 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C4 | H5 | 113.798 | N1 | C4 | H6 | 107.432 | |
N1 | C4 | C15 | 112.005 | H2 | N1 | H3 | 105.726 | |
H2 | N1 | C4 | 109.635 | H3 | N1 | C4 | 109.918 | |
C4 | C15 | C7 | 110.375 | C4 | C15 | C11 | 111.905 | |
C4 | C15 | H16 | 106.690 | H5 | C4 | H6 | 106.334 | |
H5 | C4 | C15 | 108.511 | H6 | C4 | C15 | 108.485 | |
C7 | C15 | C11 | 111.015 | C7 | C15 | H16 | 108.728 | |
H8 | C7 | H9 | 107.654 | H8 | C7 | H10 | 107.483 | |
H8 | C7 | C15 | 111.132 | H9 | C7 | H10 | 107.727 | |
H9 | C7 | C15 | 111.485 | H10 | C7 | C15 | 111.171 | |
C11 | C15 | H16 | 107.955 | H12 | C11 | H13 | 107.280 | |
H12 | C11 | H14 | 107.472 | H12 | C11 | C15 | 111.002 | |
H13 | C11 | H14 | 108.255 | H13 | C11 | C15 | 111.573 | |
H14 | C11 | C15 | 111.076 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.606 | |||
2 | H | 0.235 | |||
3 | H | 0.236 | |||
4 | C | -0.043 | |||
5 | H | 0.067 | |||
6 | H | 0.093 | |||
7 | C | -0.313 | |||
8 | H | 0.097 | |||
9 | H | 0.097 | |||
10 | H | 0.099 | |||
11 | C | -0.320 | |||
12 | H | 0.101 | |||
13 | H | 0.104 | |||
14 | H | 0.093 | |||
15 | C | -0.038 | |||
16 | H | 0.098 |
x | y | z | Total | |
---|---|---|---|---|
-0.245 | -0.160 | 1.185 | 1.221 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.438 | -0.000 | -0.024 |
y | -0.000 | 7.744 | 0.040 |
z | -0.024 | 0.040 | 6.656 |
<r2> | 150.899 |
---|---|
(<r2>)1/2 | 12.284 |