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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -211.495999 |
Energy at 298.15K | -211.507473 |
HF Energy | -211.495999 |
Nuclear repulsion energy | 191.741608 |
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' | 3472 | 3432 | 1.90 | |||
2 | A' | 3062 | 3026 | 30.96 | |||
3 | A' | 3020 | 2986 | 5.50 | |||
4 | A' | 3007 | 2972 | 31.59 | |||
5 | A' | 2829 | 2796 | 158.33 | |||
6 | A' | 1457 | 1440 | 0.94 | |||
7 | A' | 1432 | 1415 | 12.74 | |||
8 | A' | 1340 | 1324 | 0.21 | |||
9 | A' | 1271 | 1257 | 2.98 | |||
10 | A' | 1209 | 1195 | 2.52 | |||
11 | A' | 1186 | 1172 | 7.09 | |||
12 | A' | 1059 | 1046 | 0.19 | |||
13 | A' | 996 | 985 | 3.41 | |||
14 | A' | 948 | 938 | 11.07 | |||
15 | A' | 911 | 901 | 1.82 | |||
16 | A' | 849 | 840 | 60.32 | |||
17 | A' | 736 | 728 | 42.11 | |||
18 | A' | 568 | 561 | 63.55 | |||
19 | A' | 313 | 310 | 4.38 | |||
20 | A" | 3043 | 3008 | 0.01 | |||
21 | A" | 3016 | 2981 | 57.38 | |||
22 | A" | 3000 | 2966 | 9.26 | |||
23 | A" | 2828 | 2795 | 47.77 | |||
24 | A" | 1436 | 1419 | 0.33 | |||
25 | A" | 1411 | 1395 | 0.96 | |||
26 | A" | 1385 | 1369 | 13.80 | |||
27 | A" | 1274 | 1260 | 8.72 | |||
28 | A" | 1252 | 1237 | 20.21 | |||
29 | A" | 1199 | 1185 | 4.84 | |||
30 | A" | 1164 | 1151 | 3.12 | |||
31 | A" | 1126 | 1113 | 6.48 | |||
32 | A" | 1078 | 1066 | 0.31 | |||
33 | A" | 937 | 926 | 1.21 | |||
34 | A" | 855 | 845 | 3.24 | |||
35 | A" | 619 | 612 | 0.45 | |||
36 | A" | 89 | 88 | 0.07 |
A | B | C |
---|---|---|
0.23390 | 0.23127 | 0.13330 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.527 | -1.085 | 0.000 |
H2 | 0.438 | -2.101 | 0.000 |
C3 | -0.101 | -0.464 | 1.146 |
C4 | -0.101 | -0.464 | -1.146 |
C5 | -0.101 | 1.011 | 0.768 |
C6 | -0.101 | 1.011 | -0.768 |
H7 | -1.147 | -0.808 | 1.302 |
H8 | -1.147 | -0.808 | -1.302 |
H9 | 0.467 | -0.666 | 2.065 |
H10 | 0.467 | -0.666 | -2.065 |
H11 | 0.803 | 1.502 | 1.152 |
H12 | 0.803 | 1.502 | -1.152 |
H13 | -0.971 | 1.533 | 1.189 |
H14 | -0.971 | 1.533 | -1.189 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0203 | 1.4466 | 1.4466 | 2.3191 | 2.3191 | 2.1386 | 2.1386 | 2.1081 | 2.1081 | 2.8447 | 2.8447 | 3.2423 | 3.2423 | H2 | 1.0203 | 2.0696 | 2.0696 | 3.2508 | 3.2508 | 2.4246 | 2.4246 | 2.5152 | 2.5152 | 3.8001 | 3.8001 | 4.0753 | 4.0753 | C3 | 1.4466 | 2.0696 | 2.2910 | 1.5227 | 2.4162 | 1.1118 | 2.6833 | 1.0999 | 3.2669 | 2.1637 | 3.1559 | 2.1787 | 3.1932 | C4 | 1.4466 | 2.0696 | 2.2910 | 2.4162 | 1.5227 | 2.6833 | 1.1118 | 3.2669 | 1.0999 | 3.1559 | 2.1637 | 3.1932 | 2.1787 | C5 | 2.3191 | 3.2508 | 1.5227 | 2.4162 | 1.5363 | 2.1650 | 2.9472 | 2.1950 | 3.3412 | 1.0980 | 2.1782 | 1.0981 | 2.2046 | C6 | 2.3191 | 3.2508 | 2.4162 | 1.5227 | 1.5363 | 2.9472 | 2.1650 | 3.3412 | 2.1950 | 2.1782 | 1.0980 | 2.2046 | 1.0981 | H7 | 2.1386 | 2.4246 | 1.1118 | 2.6833 | 2.1650 | 2.9472 | 2.6031 | 1.7913 | 3.7364 | 3.0264 | 3.8931 | 2.3505 | 3.4230 | H8 | 2.1386 | 2.4246 | 2.6833 | 1.1118 | 2.9472 | 2.1650 | 2.6031 | 3.7364 | 1.7913 | 3.8931 | 3.0264 | 3.4230 | 2.3505 | H9 | 2.1081 | 2.5152 | 1.0999 | 3.2669 | 2.1950 | 3.3412 | 1.7913 | 3.7364 | 4.1304 | 2.3761 | 3.8937 | 2.7696 | 4.1828 | H10 | 2.1081 | 2.5152 | 3.2669 | 1.0999 | 3.3412 | 2.1950 | 3.7364 | 1.7913 | 4.1304 | 3.8937 | 2.3761 | 4.1828 | 2.7696 | H11 | 2.8447 | 3.8001 | 2.1637 | 3.1559 | 1.0980 | 2.1782 | 3.0264 | 3.8931 | 2.3761 | 3.8937 | 2.3036 | 1.7743 | 2.9374 | H12 | 2.8447 | 3.8001 | 3.1559 | 2.1637 | 2.1782 | 1.0980 | 3.8931 | 3.0264 | 3.8937 | 2.3761 | 2.3036 | 2.9374 | 1.7743 | H13 | 3.2423 | 4.0753 | 2.1787 | 3.1932 | 1.0981 | 2.2046 | 2.3505 | 3.4230 | 2.7696 | 4.1828 | 1.7743 | 2.9374 | 2.3788 | H14 | 3.2423 | 4.0753 | 3.1932 | 2.1787 | 2.2046 | 1.0981 | 3.4230 | 2.3505 | 4.1828 | 2.7696 | 2.9374 | 1.7743 | 2.3788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 102.679 | N1 | C3 | H7 | 112.771 | |
N1 | C3 | H9 | 111.031 | N1 | C4 | C6 | 102.679 | |
N1 | C4 | H8 | 112.771 | N1 | C4 | H10 | 111.031 | |
H2 | N1 | C3 | 112.920 | H2 | N1 | C4 | 112.920 | |
C3 | N1 | C4 | 104.725 | C3 | C5 | C6 | 104.349 | |
C3 | C5 | H11 | 110.254 | C3 | C5 | H13 | 111.441 | |
C4 | C6 | C5 | 104.349 | C4 | C6 | H12 | 110.254 | |
C4 | C6 | H14 | 111.441 | C5 | C3 | H7 | 109.537 | |
C5 | C3 | H9 | 112.649 | C5 | C6 | H12 | 110.453 | |
C5 | C6 | H14 | 112.560 | C6 | C4 | H8 | 109.537 | |
C6 | C4 | H10 | 112.649 | C6 | C5 | H11 | 110.453 | |
C6 | C5 | H13 | 112.560 | H7 | C3 | H9 | 108.176 | |
H8 | C4 | H10 | 108.176 | H11 | C5 | H13 | 107.793 | |
H12 | C6 | H14 | 107.793 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.308 | |||
2 | H | 0.235 | |||
3 | C | -0.309 | |||
4 | C | -0.309 | |||
5 | C | -0.330 | |||
6 | C | -0.330 | |||
7 | H | 0.154 | |||
8 | H | 0.154 | |||
9 | H | 0.175 | |||
10 | H | 0.175 | |||
11 | H | 0.180 | |||
12 | H | 0.180 | |||
13 | H | 0.167 | |||
14 | H | 0.167 |
x | y | z | Total | |
---|---|---|---|---|
-0.793 | -0.343 | 0.000 | 0.864 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.721 | -0.063 | 0.000 |
y | -0.063 | 8.408 | 0.000 |
z | 0.000 | 0.000 | 8.880 |
<r2> | 107.840 |
---|---|
(<r2>)1/2 | 10.385 |