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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -303.892102 |
Energy at 298.15K | -303.902502 |
HF Energy | -303.892102 |
Nuclear repulsion energy | 243.238620 |
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 | 3659 | 3511 | 21.55 | |||
2 | A | 3584 | 3439 | 18.80 | |||
3 | A | 3542 | 3398 | 10.71 | |||
4 | A | 3140 | 3013 | 29.19 | |||
5 | A | 3126 | 2999 | 38.69 | |||
6 | A | 3056 | 2932 | 24.55 | |||
7 | A | 3043 | 2920 | 38.22 | |||
8 | A | 3016 | 2893 | 43.85 | |||
9 | A | 1811 | 1737 | 418.70 | |||
10 | A | 1662 | 1594 | 132.88 | |||
11 | A | 1563 | 1500 | 2.34 | |||
12 | A | 1543 | 1480 | 5.61 | |||
13 | A | 1536 | 1474 | 5.74 | |||
14 | A | 1470 | 1410 | 10.10 | |||
15 | A | 1448 | 1389 | 3.24 | |||
16 | A | 1436 | 1377 | 263.39 | |||
17 | A | 1372 | 1316 | 36.08 | |||
18 | A | 1313 | 1260 | 6.16 | |||
19 | A | 1202 | 1153 | 16.45 | |||
20 | A | 1173 | 1125 | 1.82 | |||
21 | A | 1136 | 1090 | 40.57 | |||
22 | A | 1069 | 1026 | 13.33 | |||
23 | A | 991 | 951 | 1.70 | |||
24 | A | 900 | 863 | 1.01 | |||
25 | A | 822 | 788 | 0.76 | |||
26 | A | 767 | 736 | 79.66 | |||
27 | A | 613 | 588 | 40.61 | |||
28 | A | 591 | 567 | 178.86 | |||
29 | A | 544 | 522 | 22.26 | |||
30 | A | 495 | 475 | 46.13 | |||
31 | A | 403 | 386 | 82.88 | |||
32 | A | 352 | 338 | 0.37 | |||
33 | A | 271 | 260 | 2.60 | |||
34 | A | 191 | 183 | 2.32 | |||
35 | A | 119 | 114 | 8.09 | |||
36 | A | 55 | 53 | 0.14 |
A | B | C |
---|---|---|
0.28265 | 0.06656 | 0.05540 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.630 | -0.222 | 0.001 |
H2 | -2.704 | -1.029 | 0.739 |
H3 | -3.448 | 0.481 | 0.188 |
H4 | -2.766 | -0.652 | -0.998 |
C5 | -1.281 | 0.489 | 0.105 |
H6 | -1.257 | 1.309 | -0.627 |
H7 | -1.166 | 0.938 | 1.102 |
N8 | -0.194 | -0.446 | -0.177 |
H9 | -0.393 | -1.431 | -0.050 |
N10 | 1.470 | 1.177 | 0.040 |
H11 | 2.462 | 1.355 | -0.052 |
H12 | 0.873 | 1.853 | -0.422 |
C13 | 1.155 | -0.176 | -0.024 |
O14 | 1.999 | -1.060 | 0.074 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | N8 | H9 | N10 | H11 | H12 | C13 | O14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0963 | 1.0944 | 1.0952 | 1.5288 | 2.1504 | 2.1685 | 2.4531 | 2.5428 | 4.3323 | 5.3306 | 4.0934 | 3.7855 | 4.7051 | H2 | 1.0963 | 1.7711 | 1.7780 | 2.1753 | 3.0702 | 2.5234 | 2.7350 | 2.4742 | 4.7723 | 5.7437 | 4.7378 | 4.0250 | 4.7498 | H3 | 1.0944 | 1.7711 | 1.7759 | 2.1686 | 2.4799 | 2.4998 | 3.4030 | 3.6110 | 4.9688 | 5.9784 | 4.5743 | 4.6542 | 5.6618 | H4 | 1.0952 | 1.7780 | 1.7759 | 2.1731 | 2.5023 | 3.0815 | 2.7076 | 2.6706 | 4.7291 | 5.6788 | 4.4550 | 4.0679 | 4.9012 | C5 | 1.5288 | 2.1753 | 2.1686 | 2.1731 | 1.0991 | 1.0999 | 1.4611 | 2.1205 | 2.8360 | 3.8443 | 2.6032 | 2.5281 | 3.6273 | H6 | 2.1504 | 3.0702 | 2.4799 | 2.5023 | 1.0991 | 1.7699 | 2.1005 | 2.9300 | 2.8099 | 3.7627 | 2.2076 | 2.8957 | 4.0872 | H7 | 2.1685 | 2.5234 | 2.4998 | 3.0815 | 1.0999 | 1.7699 | 2.1212 | 2.7457 | 2.8519 | 3.8296 | 2.7051 | 2.8105 | 3.8821 | N8 | 2.4531 | 2.7350 | 3.4030 | 2.7076 | 1.4611 | 2.1005 | 2.1212 | 1.0129 | 2.3345 | 3.2109 | 2.5460 | 1.3840 | 2.2911 | H9 | 2.5428 | 2.4742 | 3.6110 | 2.6706 | 2.1205 | 2.9300 | 2.7457 | 1.0129 | 3.2067 | 3.9891 | 3.5390 | 1.9934 | 2.4245 | N10 | 4.3323 | 4.7723 | 4.9688 | 4.7291 | 2.8360 | 2.8099 | 2.8519 | 2.3345 | 3.2067 | 1.0117 | 1.0129 | 1.3909 | 2.2993 | H11 | 5.3306 | 5.7437 | 5.9784 | 5.6788 | 3.8443 | 3.7627 | 3.8296 | 3.2109 | 3.9891 | 1.0117 | 1.7053 | 2.0129 | 2.4622 | H12 | 4.0934 | 4.7378 | 4.5743 | 4.4550 | 2.6032 | 2.2076 | 2.7051 | 2.5460 | 3.5390 | 1.0129 | 1.7053 | 2.0864 | 3.1620 | C13 | 3.7855 | 4.0250 | 4.6542 | 4.0679 | 2.5281 | 2.8957 | 2.8105 | 1.3840 | 1.9934 | 1.3909 | 2.0129 | 2.0864 | 1.2263 | O14 | 4.7051 | 4.7498 | 5.6618 | 4.9012 | 3.6273 | 4.0872 | 3.8821 | 2.2911 | 2.4245 | 2.2993 | 2.4622 | 3.1620 | 1.2263 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 108.726 | C1 | C5 | H7 | 110.097 | |
C1 | C5 | N8 | 110.240 | H2 | C1 | H3 | 107.891 | |
H2 | C1 | H4 | 108.452 | H2 | C1 | C5 | 110.845 | |
H3 | C1 | H4 | 108.396 | H3 | C1 | C5 | 110.430 | |
H4 | C1 | C5 | 110.733 | C5 | N8 | H9 | 116.818 | |
C5 | N8 | C13 | 125.365 | H6 | C5 | H7 | 107.195 | |
H6 | C5 | N8 | 109.446 | H7 | C5 | N8 | 111.057 | |
N8 | C13 | N10 | 114.549 | N8 | C13 | O14 | 122.621 | |
H9 | N8 | C13 | 111.594 | N10 | C13 | O14 | 122.813 | |
H11 | N10 | H12 | 114.758 | H11 | N10 | C13 | 112.866 | |
H12 | N10 | C13 | 119.623 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.511 | |||
2 | H | 0.169 | |||
3 | H | 0.174 | |||
4 | H | 0.178 | |||
5 | C | -0.140 | |||
6 | H | 0.155 | |||
7 | H | 0.175 | |||
8 | N | -0.626 | |||
9 | H | 0.344 | |||
10 | N | -0.779 | |||
11 | H | 0.350 | |||
12 | H | 0.333 | |||
13 | C | 0.709 | |||
14 | O | -0.531 |
x | y | z | Total | |
---|---|---|---|---|
-2.987 | 2.531 | -0.641 | 3.967 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 9.136 | -0.164 | 0.156 |
y | -0.164 | 7.506 | -0.125 |
z | 0.156 | -0.125 | 4.932 |
<r2> | 203.188 |
---|---|
(<r2>)1/2 | 14.254 |