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 | -209.919745 |
Energy at 298.15K | -209.924287 |
HF Energy | -209.695739 |
Nuclear repulsion energy | 141.351721 |
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' | 3238 | 3073 | 4.86 | |||
2 | A' | 3208 | 3045 | 10.07 | |||
3 | A' | 3179 | 3017 | 3.08 | |||
4 | A' | 3078 | 2922 | 9.87 | |||
5 | A' | 2280 | 2164 | 5.86 | |||
6 | A' | 1711 | 1624 | 10.30 | |||
7 | A' | 1531 | 1453 | 13.67 | |||
8 | A' | 1469 | 1394 | 4.89 | |||
9 | A' | 1432 | 1359 | 1.74 | |||
10 | A' | 1284 | 1219 | 0.23 | |||
11 | A' | 1147 | 1089 | 0.62 | |||
12 | A' | 984 | 934 | 12.41 | |||
13 | A' | 917 | 870 | 1.35 | |||
14 | A' | 668 | 634 | 1.72 | |||
15 | A' | 397 | 377 | 0.11 | |||
16 | A' | 159 | 151 | 4.65 | |||
17 | A" | 3136 | 2977 | 11.80 | |||
18 | A" | 1530 | 1452 | 8.26 | |||
19 | A" | 1092 | 1037 | 0.22 | |||
20 | A" | 990 | 939 | 0.54 | |||
21 | A" | 757 | 719 | 38.10 | |||
22 | A" | 527 | 500 | 1.23 | |||
23 | A" | 287 | 272 | 3.18 | |||
24 | A" | 154 | 146 | 0.04 |
A | B | C |
---|---|---|
0.39920 | 0.11505 | 0.09081 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.178 | 0.298 | 0.000 |
N2 | -2.192 | -0.278 | 0.000 |
C3 | 0.000 | 0.977 | 0.000 |
H4 | -0.031 | 2.033 | 0.000 |
C5 | 1.213 | 0.371 | 0.000 |
H6 | 2.067 | 0.992 | 0.000 |
C7 | 1.434 | -1.091 | 0.000 |
H8 | 0.493 | -1.642 | 0.000 |
H9 | 2.001 | -1.387 | 0.884 |
H10 | 2.001 | -1.387 | -0.884 |
C1 | N2 | C3 | H4 | C5 | H6 | C7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1660 | 1.3596 | 2.0794 | 2.3919 | 3.3180 | 2.9578 | 2.5600 | 3.7052 | 3.7052 | N2 | 1.1660 | 2.5257 | 3.1634 | 3.4660 | 4.4438 | 3.7154 | 3.0112 | 4.4266 | 4.4266 | C3 | 1.3596 | 2.5257 | 1.0558 | 1.3559 | 2.0668 | 2.5162 | 2.6647 | 3.2210 | 3.2210 | H4 | 2.0794 | 3.1634 | 1.0558 | 2.0755 | 2.3416 | 3.4495 | 3.7112 | 4.0746 | 4.0746 | C5 | 2.3919 | 3.4660 | 1.3559 | 2.0755 | 1.0557 | 1.4783 | 2.1376 | 2.1196 | 2.1196 | H6 | 3.3180 | 4.4438 | 2.0668 | 2.3416 | 1.0557 | 2.1767 | 3.0680 | 2.5383 | 2.5383 | C7 | 2.9578 | 3.7154 | 2.5162 | 3.4495 | 1.4783 | 2.1767 | 1.0903 | 1.0917 | 1.0917 | H8 | 2.5600 | 3.0112 | 2.6647 | 3.7112 | 2.1376 | 3.0680 | 1.0903 | 1.7672 | 1.7672 | H9 | 3.7052 | 4.4266 | 3.2210 | 4.0746 | 2.1196 | 2.5383 | 1.0917 | 1.7672 | 1.7685 | H10 | 3.7052 | 4.4266 | 3.2210 | 4.0746 | 2.1196 | 2.5383 | 1.0917 | 1.7672 | 1.7685 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H4 | 118.285 | C1 | C3 | C5 | 123.484 | |
N2 | C1 | C3 | 179.635 | C3 | C5 | H6 | 117.424 | |
C3 | C5 | C7 | 125.140 | H4 | C3 | C5 | 118.231 | |
C5 | C7 | H8 | 111.766 | C5 | C7 | H9 | 110.221 | |
C5 | C7 | H10 | 110.221 | H6 | C5 | C7 | 117.436 | |
H8 | C7 | H9 | 108.173 | H8 | C7 | H10 | 108.173 | |
H9 | C7 | H10 | 108.180 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.306 | |||
2 | N | -0.481 | |||
3 | C | -0.182 | |||
4 | H | 0.208 | |||
5 | C | -0.074 | |||
6 | H | 0.179 | |||
7 | C | -0.519 | |||
8 | H | 0.199 | |||
9 | H | 0.182 | |||
10 | H | 0.182 |
x | y | z | |
---|---|---|---|
x | 9.740 | 0.010 | 0.000 |
y | 0.010 | 6.166 | 0.000 |
z | 0.000 | 0.000 | 3.614 |
<r2> | 126.461 |
---|---|
(<r2>)1/2 | 11.245 |