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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -304.000737 |
Energy at 298.15K | -304.010642 |
HF Energy | -304.000737 |
Nuclear repulsion energy | 247.783782 |
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 | 3591 | 3460 | 13.10 | |||
2 | A | 3148 | 3034 | 8.55 | |||
3 | A | 3090 | 2977 | 8.49 | |||
4 | A | 3012 | 2903 | 2.78 | |||
5 | A | 1750 | 1687 | 262.85 | |||
6 | A | 1540 | 1484 | 19.70 | |||
7 | A | 1507 | 1452 | 0.75 | |||
8 | A | 1481 | 1428 | 9.44 | |||
9 | A | 1451 | 1398 | 14.78 | |||
10 | A | 1191 | 1147 | 0.45 | |||
11 | A | 1169 | 1126 | 1.35 | |||
12 | A | 1143 | 1102 | 7.53 | |||
13 | A | 916 | 883 | 2.57 | |||
14 | A | 517 | 498 | 39.87 | |||
15 | A | 406 | 391 | 49.59 | |||
16 | A | 219 | 211 | 3.37 | |||
17 | A | 175 | 169 | 0.06 | |||
18 | A | 80 | 77 | 0.31 | |||
19 | B | 3586 | 3456 | 7.11 | |||
20 | B | 3148 | 3033 | 2.88 | |||
21 | B | 3090 | 2978 | 63.15 | |||
22 | B | 3011 | 2902 | 138.84 | |||
23 | B | 1562 | 1506 | 261.73 | |||
24 | B | 1520 | 1465 | 21.73 | |||
25 | B | 1497 | 1443 | 114.81 | |||
26 | B | 1455 | 1402 | 11.38 | |||
27 | B | 1249 | 1204 | 261.13 | |||
28 | B | 1154 | 1112 | 36.51 | |||
29 | B | 1140 | 1098 | 7.30 | |||
30 | B | 1032 | 994 | 1.98 | |||
31 | B | 752 | 724 | 5.96 | |||
32 | B | 720 | 694 | 27.59 | |||
33 | B | 491 | 473 | 127.98 | |||
34 | B | 320 | 308 | 43.00 | |||
35 | B | 120 | 116 | 11.22 | |||
36 | B | 85 | 82 | 0.35 |
A | B | C |
---|---|---|
0.32697 | 0.07189 | 0.06045 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.099 |
O2 | 0.000 | 0.000 | 1.323 |
N3 | 0.000 | 1.160 | -0.654 |
N4 | 0.000 | -1.160 | -0.654 |
C5 | -0.235 | 2.436 | 0.008 |
C6 | 0.235 | -2.436 | 0.008 |
H7 | -0.335 | 1.083 | -1.604 |
H8 | 0.335 | -1.083 | -1.604 |
H9 | 0.161 | 3.240 | -0.615 |
H10 | -0.161 | -3.240 | -0.615 |
H11 | 0.292 | 2.426 | 0.960 |
H12 | -0.292 | -2.426 | 0.960 |
H13 | -1.298 | 2.619 | 0.204 |
H14 | 1.298 | -2.619 | 0.204 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2242 | 1.3836 | 1.3836 | 2.4489 | 2.4489 | 2.0461 | 2.0461 | 3.3214 | 3.3214 | 2.5904 | 2.5904 | 2.9252 | 2.9252 | O2 | 1.2242 | 2.2930 | 2.2930 | 2.7783 | 2.7783 | 3.1393 | 3.1393 | 3.7788 | 3.7788 | 2.4700 | 2.4700 | 3.1300 | 3.1300 | N3 | 1.3836 | 2.2930 | 2.3209 | 1.4562 | 3.6643 | 1.0101 | 2.4593 | 2.0858 | 4.4033 | 2.0718 | 3.9436 | 2.1331 | 4.0877 | N4 | 1.3836 | 2.2930 | 2.3209 | 3.6643 | 1.4562 | 2.4593 | 1.0101 | 4.4033 | 2.0858 | 3.9436 | 2.0718 | 4.0877 | 2.1331 | C5 | 2.4489 | 2.7783 | 1.4562 | 3.6643 | 4.8943 | 2.1067 | 3.9125 | 1.0912 | 5.7101 | 1.0882 | 4.9542 | 1.0962 | 5.2862 | C6 | 2.4489 | 2.7783 | 3.6643 | 1.4562 | 4.8943 | 3.9125 | 2.1067 | 5.7101 | 1.0912 | 4.9542 | 1.0882 | 5.2862 | 1.0962 | H7 | 2.0461 | 3.1393 | 1.0101 | 2.4593 | 2.1067 | 3.9125 | 2.2676 | 2.4236 | 4.4380 | 2.9614 | 4.3462 | 2.5610 | 4.4324 | H8 | 2.0461 | 3.1393 | 2.4593 | 1.0101 | 3.9125 | 2.1067 | 2.2676 | 4.4380 | 2.4236 | 4.3462 | 2.9614 | 4.4324 | 2.5610 | H9 | 3.3214 | 3.7788 | 2.0858 | 4.4033 | 1.0912 | 5.7101 | 2.4236 | 4.4380 | 6.4874 | 1.7780 | 5.8976 | 1.7842 | 6.0245 | H10 | 3.3214 | 3.7788 | 4.4033 | 2.0858 | 5.7101 | 1.0912 | 4.4380 | 2.4236 | 6.4874 | 5.8976 | 1.7780 | 6.0245 | 1.7842 | H11 | 2.5904 | 2.4700 | 2.0718 | 3.9436 | 1.0882 | 4.9542 | 2.9614 | 4.3462 | 1.7780 | 5.8976 | 4.8862 | 1.7705 | 5.1996 | H12 | 2.5904 | 2.4700 | 3.9436 | 2.0718 | 4.9542 | 1.0882 | 4.3462 | 2.9614 | 5.8976 | 1.7780 | 4.8862 | 5.1996 | 1.7705 | H13 | 2.9252 | 3.1300 | 2.1331 | 4.0877 | 1.0962 | 5.2862 | 2.5610 | 4.4324 | 1.7842 | 6.0245 | 1.7705 | 5.1996 | 5.8465 | H14 | 2.9252 | 3.1300 | 4.0877 | 2.1331 | 5.2862 | 1.0962 | 4.4324 | 2.5610 | 6.0245 | 1.7842 | 5.1996 | 1.7705 | 5.8465 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 119.143 | C1 | N3 | H7 | 116.610 | |
C1 | N4 | C6 | 119.143 | C1 | N4 | H8 | 116.610 | |
O2 | C1 | N3 | 122.993 | O2 | C1 | N4 | 122.993 | |
N3 | C1 | N4 | 114.015 | N3 | C5 | H9 | 109.090 | |
N3 | C5 | H11 | 108.156 | N3 | C5 | H13 | 112.625 | |
N4 | C6 | H10 | 109.090 | N4 | C6 | H12 | 108.156 | |
N4 | C6 | H14 | 112.625 | C5 | N3 | H7 | 116.176 | |
C6 | N4 | H8 | 116.176 | H9 | C5 | H11 | 109.333 | |
H9 | C5 | H13 | 109.300 | H10 | C6 | H12 | 109.333 | |
H10 | C6 | H14 | 109.300 | H11 | C5 | H13 | 108.286 | |
H12 | C6 | H14 | 108.286 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.294 | |||
2 | O | -0.415 | |||
3 | N | -0.297 | |||
4 | N | -0.297 | |||
5 | C | -0.232 | |||
6 | C | -0.232 | |||
7 | H | 0.216 | |||
8 | H | 0.216 | |||
9 | H | 0.112 | |||
10 | H | 0.112 | |||
11 | H | 0.150 | |||
12 | H | 0.150 | |||
13 | H | 0.112 | |||
14 | H | 0.112 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.768 | 3.768 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 6.226 | -0.526 | 0.000 |
y | -0.526 | 10.510 | 0.000 |
z | 0.000 | 0.000 | 8.043 |
<r2> | 193.229 |
---|---|
(<r2>)1/2 | 13.901 |