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 | H out | 1A' |
hartrees | |
---|---|
Energy at 0K | -358.132036 |
Energy at 298.15K | -358.136996 |
HF Energy | -357.816285 |
Nuclear repulsion energy | 231.762011 |
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' | 3757 | 3566 | 79.00 | |||
2 | A' | 3697 | 3510 | 73.55 | |||
3 | A' | 3622 | 3438 | 69.24 | |||
4 | A' | 1834 | 1741 | 49.54 | |||
5 | A' | 1811 | 1719 | 462.13 | |||
6 | A' | 1634 | 1551 | 118.78 | |||
7 | A' | 1453 | 1379 | 12.95 | |||
8 | A' | 1343 | 1275 | 55.04 | |||
9 | A' | 1207 | 1146 | 291.27 | |||
10 | A' | 1110 | 1054 | 2.43 | |||
11 | A' | 786 | 747 | 7.12 | |||
12 | A' | 610 | 579 | 74.33 | |||
13 | A' | 532 | 505 | 0.32 | |||
14 | A' | 418 | 397 | 4.26 | |||
15 | A' | 273 | 259 | 14.47 | |||
16 | A" | 815 | 773 | 5.75 | |||
17 | A" | 693 | 658 | 152.31 | |||
18 | A" | 643 | 611 | 10.63 | |||
19 | A" | 432 | 410 | 8.69 | |||
20 | A" | 286 | 272 | 266.23 | |||
21 | A" | 63 | 60 | 0.48 |
A | B | C |
---|---|---|
0.19409 | 0.12099 | 0.07453 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.757 | 0.000 |
C2 | -0.056 | -0.788 | 0.000 |
O3 | -1.100 | -1.414 | 0.000 |
O4 | 1.040 | 1.384 | 0.000 |
O5 | -1.222 | 1.290 | 0.000 |
N6 | 1.197 | -1.306 | 0.000 |
H7 | 1.313 | -2.307 | 0.000 |
H8 | 2.004 | -0.700 | 0.000 |
H9 | -1.112 | 2.257 | 0.000 |
C1 | C2 | O3 | O4 | O5 | N6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5460 | 2.4337 | 1.2148 | 1.3328 | 2.3849 | 3.3338 | 2.4775 | 1.8672 | C2 | 1.5460 | 1.2169 | 2.4332 | 2.3822 | 1.3563 | 2.0454 | 2.0621 | 3.2226 | O3 | 2.4337 | 1.2169 | 3.5228 | 2.7064 | 2.2997 | 2.5728 | 3.1849 | 3.6706 | O4 | 1.2148 | 2.4332 | 3.5228 | 2.2641 | 2.6942 | 3.7016 | 2.2958 | 2.3230 | O5 | 1.3328 | 2.3822 | 2.7064 | 2.2641 | 3.5478 | 4.4004 | 3.7898 | 0.9731 | N6 | 2.3849 | 1.3563 | 2.2997 | 2.6942 | 3.5478 | 1.0085 | 1.0087 | 4.2455 | H7 | 3.3338 | 2.0454 | 2.5728 | 3.7016 | 4.4004 | 1.0085 | 1.7499 | 5.1685 | H8 | 2.4775 | 2.0621 | 3.1849 | 2.2958 | 3.7898 | 1.0087 | 1.7499 | 4.2956 | H9 | 1.8672 | 3.2226 | 3.6706 | 2.3230 | 0.9731 | 4.2455 | 5.1685 | 4.2956 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 123.046 | C1 | C2 | N6 | 110.348 | |
C1 | O5 | H9 | 107.114 | C2 | C1 | O4 | 123.164 | |
C2 | C1 | O5 | 111.471 | C2 | N6 | H7 | 119.011 | |
C2 | N6 | H8 | 120.658 | O3 | C2 | N6 | 126.607 | |
O4 | C1 | O5 | 125.365 | H7 | N6 | H8 | 120.331 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.613 | |||
2 | C | 0.613 | |||
3 | O | -0.520 | |||
4 | O | -0.517 | |||
5 | O | -0.591 | |||
6 | N | -0.816 | |||
7 | H | 0.378 | |||
8 | H | 0.395 | |||
9 | H | 0.445 |
x | y | z | |
---|---|---|---|
x | 6.635 | -0.125 | 0.000 |
y | -0.125 | 5.834 | 0.000 |
z | 0.000 | 0.000 | 2.448 |
<r2> | 142.077 |
---|---|
(<r2>)1/2 | 11.920 |