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 | -250.506054 |
Energy at 298.15K | -250.517255 |
HF Energy | -250.506054 |
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 | 3388 | 3322 | 3.90 | |||
2 | A | 3112 | 3051 | 56.85 | |||
3 | A | 3087 | 3026 | 16.55 | |||
4 | A | 3038 | 2978 | 48.60 | |||
5 | A | 3001 | 2942 | 38.21 | |||
6 | A | 2994 | 2935 | 82.21 | |||
7 | A | 2979 | 2921 | 18.97 | |||
8 | A | 2941 | 2884 | 76.95 | |||
9 | A | 2941 | 2883 | 27.66 | |||
10 | A | 1692 | 1659 | 2.78 | |||
11 | A | 1489 | 1460 | 3.07 | |||
12 | A | 1485 | 1456 | 2.24 | |||
13 | A | 1474 | 1445 | 5.66 | |||
14 | A | 1470 | 1441 | 0.54 | |||
15 | A | 1402 | 1375 | 1.32 | |||
16 | A | 1375 | 1349 | 8.29 | |||
17 | A | 1356 | 1329 | 4.14 | |||
18 | A | 1337 | 1311 | 0.89 | |||
19 | A | 1315 | 1289 | 0.82 | |||
20 | A | 1246 | 1222 | 4.71 | |||
21 | A | 1194 | 1171 | 7.00 | |||
22 | A | 1185 | 1161 | 4.03 | |||
23 | A | 1100 | 1078 | 7.32 | |||
24 | A | 1094 | 1073 | 20.62 | |||
25 | A | 1030 | 1010 | 2.26 | |||
26 | A | 995 | 976 | 9.90 | |||
27 | A | 969 | 950 | 3.80 | |||
28 | A | 961 | 942 | 0.11 | |||
29 | A | 899 | 881 | 5.89 | |||
30 | A | 880 | 862 | 2.53 | |||
31 | A | 852 | 835 | 40.18 | |||
32 | A | 798 | 782 | 72.32 | |||
33 | A | 749 | 734 | 18.41 | |||
34 | A | 632 | 619 | 21.51 | |||
35 | A | 517 | 507 | 1.01 | |||
36 | A | 478 | 469 | 0.44 | |||
37 | A | 389 | 381 | 1.27 | |||
38 | A | 292 | 286 | 7.27 | |||
39 | A | 156 | 153 | 1.70 |
A | B | C |
---|---|---|
0.16207 | 0.15590 | 0.08731 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.430 | 2.101 | 0.140 |
C2 | -0.787 | 1.219 | 0.059 |
H3 | 0.992 | 2.352 | -0.098 |
C4 | 0.544 | 1.356 | -0.054 |
H5 | 2.352 | 0.338 | 0.537 |
H6 | 1.881 | 0.052 | -1.134 |
C7 | 1.475 | 0.166 | -0.111 |
H8 | 0.611 | -1.120 | 1.409 |
H9 | 1.339 | -2.013 | 0.061 |
C10 | 0.743 | -1.123 | 0.315 |
H11 | -2.338 | -0.145 | -0.573 |
H12 | -1.856 | -0.328 | 1.110 |
C13 | -1.460 | -0.137 | 0.094 |
H14 | -0.482 | -1.246 | -1.299 |
N15 | -0.594 | -1.267 | -0.282 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0942 | 2.4466 | 2.1190 | 4.1907 | 4.0970 | 3.4991 | 4.0186 | 4.9590 | 3.8917 | 2.5252 | 2.6493 | 2.2386 | 3.7639 | 3.4956 | C2 | 1.0942 | 2.1152 | 1.3430 | 3.2946 | 3.1472 | 2.5007 | 3.0413 | 3.8682 | 2.8094 | 2.1601 | 2.1541 | 1.5147 | 2.8304 | 2.5168 | H3 | 2.4466 | 2.1152 | 1.0936 | 2.5114 | 2.6753 | 2.2390 | 3.8046 | 4.3818 | 3.5086 | 4.1897 | 4.0931 | 3.5000 | 4.0699 | 3.9563 | C4 | 2.1190 | 1.3430 | 1.0936 | 2.1565 | 2.1573 | 1.5114 | 2.8767 | 3.4628 | 2.5139 | 3.2908 | 3.1544 | 2.5039 | 3.0612 | 2.8683 | H5 | 4.1907 | 3.2946 | 2.5114 | 2.1565 | 1.7599 | 1.1040 | 2.4327 | 2.6041 | 2.1843 | 4.8436 | 4.2985 | 3.8671 | 3.7302 | 3.4535 | H6 | 4.0970 | 3.1472 | 2.6753 | 2.1573 | 1.7599 | 1.1066 | 3.0752 | 2.4467 | 2.1854 | 4.2611 | 4.3758 | 3.5652 | 2.7014 | 2.9317 | C7 | 3.4991 | 2.5007 | 2.2390 | 1.5114 | 1.1040 | 1.1066 | 2.1710 | 2.1900 | 1.5424 | 3.8535 | 3.5821 | 2.9581 | 2.6900 | 2.5229 | H8 | 4.0186 | 3.0413 | 3.8046 | 2.8767 | 2.4327 | 3.0752 | 2.1710 | 1.7731 | 1.1020 | 3.6847 | 2.6085 | 2.6432 | 2.9237 | 2.0815 | H9 | 4.9590 | 3.8682 | 4.3818 | 3.4628 | 2.6041 | 2.4467 | 2.1900 | 1.7731 | 1.1003 | 4.1725 | 3.7612 | 3.3695 | 2.3992 | 2.0998 | C10 | 3.8917 | 2.8094 | 3.5086 | 2.5139 | 2.1843 | 2.1854 | 1.5424 | 1.1020 | 1.1003 | 3.3528 | 2.8323 | 2.4243 | 2.0310 | 1.4718 | H11 | 2.5252 | 2.1601 | 4.1897 | 3.2908 | 4.8436 | 4.2611 | 3.8535 | 3.6847 | 4.1725 | 3.3528 | 1.7598 | 1.1024 | 2.2765 | 2.0942 | H12 | 2.6493 | 2.1541 | 4.0931 | 3.1544 | 4.2985 | 4.3758 | 3.5821 | 2.6085 | 3.7612 | 2.8323 | 1.7598 | 1.1067 | 2.9212 | 2.1003 | C13 | 2.2386 | 1.5147 | 3.5000 | 2.5039 | 3.8671 | 3.5652 | 2.9581 | 2.6432 | 3.3695 | 2.4243 | 1.1024 | 1.1067 | 2.0313 | 1.4725 | H14 | 3.7639 | 2.8304 | 4.0699 | 3.0612 | 3.7302 | 2.7014 | 2.6900 | 2.9237 | 2.3992 | 2.0310 | 2.2765 | 2.9212 | 2.0313 | 1.0241 | N15 | 3.4956 | 2.5168 | 3.9563 | 2.8683 | 3.4535 | 2.9317 | 2.5229 | 2.0815 | 2.0998 | 1.4718 | 2.0942 | 2.1003 | 1.4725 | 1.0241 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.328 | H1 | C2 | C13 | 117.411 | |
C2 | C4 | H3 | 120.003 | C2 | C4 | C7 | 122.230 | |
C2 | C13 | H11 | 110.218 | C2 | C13 | H12 | 109.461 | |
C2 | C13 | N15 | 114.787 | H3 | C4 | C7 | 117.764 | |
C4 | C2 | C13 | 122.256 | C4 | C7 | H5 | 110.169 | |
C4 | C7 | H6 | 109.960 | C4 | C7 | C10 | 110.796 | |
H5 | C7 | H6 | 105.512 | H5 | C7 | C10 | 110.307 | |
H6 | C7 | C10 | 109.970 | C7 | C10 | H8 | 109.132 | |
C7 | C10 | H9 | 110.988 | C7 | C10 | N15 | 113.561 | |
H8 | C10 | H9 | 107.079 | H8 | C10 | N15 | 106.967 | |
H9 | C10 | N15 | 108.837 | C10 | N15 | C13 | 111.077 | |
C10 | N15 | H14 | 107.806 | H11 | C13 | H12 | 105.571 | |
H11 | C13 | N15 | 108.166 | H12 | C13 | N15 | 108.217 | |
C13 | N15 | H14 | 107.765 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.124 | |||
2 | C | -0.124 | |||
3 | H | 0.126 | |||
4 | C | -0.106 | |||
5 | H | 0.144 | |||
6 | H | 0.144 | |||
7 | C | -0.319 | |||
8 | H | 0.151 | |||
9 | H | 0.143 | |||
10 | C | -0.166 | |||
11 | H | 0.149 | |||
12 | H | 0.157 | |||
13 | C | -0.197 | |||
14 | H | 0.291 | |||
15 | N | -0.518 |
x | y | z | Total | |
---|---|---|---|---|
0.513 | 0.783 | -0.483 | 1.054 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.511 | -0.170 | -0.230 |
y | -0.170 | 8.402 | 0.083 |
z | -0.230 | 0.083 | 6.461 |
<r2> | 147.979 |
---|---|
(<r2>)1/2 | 12.165 |