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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -360.654398 |
Energy at 298.15K | |
HF Energy | -359.381287 |
Nuclear repulsion energy | 320.116832 |
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' | 3217 | 3143 | ||||
2 | A' | 3208 | 3134 | ||||
3 | A' | 3197 | 3124 | ||||
4 | A' | 3192 | 3118 | ||||
5 | A' | 3181 | 3107 | ||||
6 | A' | 1654 | 1615 | ||||
7 | A' | 1644 | 1606 | ||||
8 | A' | 1524 | 1488 | ||||
9 | A' | 1502 | 1468 | ||||
10 | A' | 1428 | 1395 | ||||
11 | A' | 1392 | 1360 | ||||
12 | A' | 1339 | 1308 | ||||
13 | A' | 1210 | 1182 | ||||
14 | A' | 1202 | 1174 | ||||
15 | A' | 1146 | 1120 | ||||
16 | A' | 1105 | 1079 | ||||
17 | A' | 1042 | 1018 | ||||
18 | A' | 1012 | 989 | ||||
19 | A' | 827 | 808 | ||||
20 | A' | 671 | 656 | ||||
21 | A' | 619 | 605 | ||||
22 | A' | 440 | 430 | ||||
23 | A' | 259 | 253 | ||||
24 | A" | 909 | 888 | ||||
25 | A" | 898 | 877 | ||||
26 | A" | 886 | 865 | ||||
27 | A" | 835 | 816 | ||||
28 | A" | 734 | 717 | ||||
29 | A" | 531 | 519 | ||||
30 | A" | 445 | 434 | ||||
31 | A" | 400 | 391 | ||||
32 | A" | 238 | 233 | ||||
33 | A" | 107 | 105 |
A | B | C |
---|---|---|
0.17078 | 0.05358 | 0.04078 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.602 | 0.000 |
C2 | -1.068 | -0.327 | 0.000 |
C3 | -0.765 | -1.701 | 0.000 |
C4 | 0.585 | -2.135 | 0.000 |
C5 | 1.641 | -1.197 | 0.000 |
C6 | 1.348 | 0.184 | 0.000 |
N7 | -0.192 | 2.053 | 0.000 |
O8 | -1.383 | 2.410 | 0.000 |
H9 | -2.101 | 0.040 | 0.000 |
H10 | -1.574 | -2.441 | 0.000 |
H11 | 0.810 | -3.209 | 0.000 |
H12 | 2.682 | -1.540 | 0.000 |
H13 | 2.138 | 0.944 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | O8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4153 | 2.4264 | 2.7989 | 2.4351 | 1.4113 | 1.4638 | 2.2761 | 2.1745 | 3.4256 | 3.8957 | 3.4325 | 2.1651 | C2 | 1.4153 | 1.4071 | 2.4501 | 2.8454 | 2.4692 | 2.5361 | 2.7548 | 1.0956 | 2.1736 | 3.4397 | 3.9416 | 3.4487 | C3 | 2.4264 | 1.4071 | 1.4181 | 2.4581 | 2.8311 | 3.7974 | 4.1569 | 2.1938 | 1.0965 | 2.1802 | 3.4508 | 3.9272 | C4 | 2.7989 | 2.4501 | 1.4181 | 1.4125 | 2.4411 | 4.2597 | 4.9528 | 3.4557 | 2.1808 | 1.0968 | 2.1800 | 3.4490 | C5 | 2.4351 | 2.8454 | 2.4581 | 1.4125 | 1.4115 | 3.7313 | 4.7067 | 3.9407 | 3.4474 | 2.1766 | 1.0961 | 2.1985 | C6 | 1.4113 | 2.4692 | 2.8311 | 2.4411 | 1.4115 | 2.4217 | 3.5231 | 3.4515 | 3.9275 | 3.4348 | 2.1797 | 1.0968 | N7 | 1.4638 | 2.5361 | 3.7974 | 4.2597 | 3.7313 | 2.4217 | 1.2433 | 2.7746 | 4.7015 | 5.3562 | 4.6009 | 2.5798 | O8 | 2.2761 | 2.7548 | 4.1569 | 4.9528 | 4.7067 | 3.5231 | 1.2433 | 2.4768 | 4.8543 | 6.0313 | 5.6679 | 3.8133 | H9 | 2.1745 | 1.0956 | 2.1938 | 3.4557 | 3.9407 | 3.4515 | 2.7746 | 2.4768 | 2.5353 | 4.3613 | 5.0368 | 4.3339 | H10 | 3.4256 | 2.1736 | 1.0965 | 2.1808 | 3.4474 | 3.9275 | 4.7015 | 4.8543 | 2.5353 | 2.5047 | 4.3507 | 5.0238 | H11 | 3.8957 | 3.4397 | 2.1802 | 1.0968 | 2.1766 | 3.4348 | 5.3562 | 6.0313 | 4.3613 | 2.5047 | 2.5081 | 4.3604 | H12 | 3.4325 | 3.9416 | 3.4508 | 2.1800 | 1.0961 | 2.1797 | 4.6009 | 5.6679 | 5.0368 | 4.3507 | 2.5081 | 2.5434 | H13 | 2.1651 | 3.4487 | 3.9272 | 3.4490 | 2.1985 | 1.0968 | 2.5798 | 3.8133 | 4.3339 | 5.0238 | 4.3604 | 2.5434 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 118.566 | C1 | C2 | H9 | 119.460 | |
C1 | C6 | C5 | 119.225 | C1 | C6 | H13 | 118.837 | |
C1 | N7 | O8 | 114.202 | C2 | C1 | C6 | 121.754 | |
C2 | C1 | N7 | 123.487 | C2 | C3 | C4 | 120.280 | |
C2 | C3 | H10 | 119.984 | C3 | C2 | H9 | 121.974 | |
C3 | C4 | C5 | 120.545 | C3 | C4 | H11 | 119.660 | |
C4 | C3 | H10 | 119.737 | C4 | C5 | C6 | 119.630 | |
C4 | C5 | H12 | 120.156 | C5 | C4 | H11 | 119.795 | |
C5 | C6 | H13 | 121.938 | C6 | C1 | N7 | 114.759 | |
C6 | C5 | H12 | 120.214 |