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 | -213.821798 |
Energy at 298.15K | -213.834594 |
HF Energy | -213.821798 |
Nuclear repulsion energy | 194.564296 |
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 | 3619 | 3462 | 1.14 | |||
2 | A | 3541 | 3387 | 0.68 | |||
3 | A | 3131 | 2995 | 36.16 | |||
4 | A | 3123 | 2987 | 36.76 | |||
5 | A | 3118 | 2982 | 30.03 | |||
6 | A | 3113 | 2978 | 44.04 | |||
7 | A | 3085 | 2951 | 6.76 | |||
8 | A | 3049 | 2917 | 37.91 | |||
9 | A | 3046 | 2913 | 14.47 | |||
10 | A | 3043 | 2911 | 31.17 | |||
11 | A | 2950 | 2822 | 64.61 | |||
12 | A | 1660 | 1588 | 43.53 | |||
13 | A | 1522 | 1456 | 8.48 | |||
14 | A | 1510 | 1444 | 9.98 | |||
15 | A | 1508 | 1442 | 1.10 | |||
16 | A | 1496 | 1431 | 3.97 | |||
17 | A | 1479 | 1415 | 1.76 | |||
18 | A | 1435 | 1373 | 5.27 | |||
19 | A | 1420 | 1358 | 9.88 | |||
20 | A | 1414 | 1353 | 7.56 | |||
21 | A | 1383 | 1323 | 15.12 | |||
22 | A | 1347 | 1288 | 1.45 | |||
23 | A | 1309 | 1252 | 2.20 | |||
24 | A | 1266 | 1211 | 1.57 | |||
25 | A | 1206 | 1154 | 3.38 | |||
26 | A | 1173 | 1122 | 6.93 | |||
27 | A | 1075 | 1028 | 2.38 | |||
28 | A | 1038 | 993 | 5.26 | |||
29 | A | 1023 | 978 | 2.92 | |||
30 | A | 999 | 956 | 3.07 | |||
31 | A | 949 | 907 | 5.59 | |||
32 | A | 855 | 818 | 81.61 | |||
33 | A | 819 | 784 | 24.21 | |||
34 | A | 775 | 741 | 3.70 | |||
35 | A | 488 | 467 | 6.88 | |||
36 | A | 458 | 439 | 5.86 | |||
37 | A | 382 | 365 | 1.34 | |||
38 | A | 297 | 284 | 22.57 | |||
39 | A | 265 | 254 | 5.93 | |||
40 | A | 244 | 233 | 5.57 | |||
41 | A | 230 | 220 | 10.92 | |||
42 | A | 117 | 112 | 1.56 |
A | B | C |
---|---|---|
0.26254 | 0.11482 | 0.08802 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.575 | 1.380 | -0.233 |
H2 | -0.201 | 1.949 | 0.081 |
H3 | 1.413 | 1.839 | 0.101 |
C4 | 1.767 | -0.726 | -0.008 |
H5 | 1.904 | -0.774 | -1.089 |
H6 | 2.638 | -0.228 | 0.422 |
H7 | 1.735 | -1.742 | 0.387 |
C8 | 0.485 | 0.025 | 0.323 |
H9 | 0.377 | 0.046 | 1.418 |
C10 | -0.735 | -0.700 | -0.244 |
H11 | -0.617 | -0.772 | -1.328 |
H12 | -0.734 | -1.720 | 0.148 |
C13 | -2.067 | -0.039 | 0.090 |
H14 | -2.902 | -0.650 | -0.252 |
H15 | -2.164 | 0.935 | -0.391 |
H16 | -2.178 | 0.100 | 1.168 |
N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0122 | 1.0127 | 2.4301 | 2.6713 | 2.6969 | 3.3872 | 1.4673 | 2.1312 | 2.4571 | 2.6924 | 3.3859 | 3.0152 | 4.0251 | 2.7788 | 3.3429 | H2 | 1.0122 | 1.6180 | 3.3221 | 3.6348 | 3.5943 | 4.1789 | 2.0574 | 2.3962 | 2.7213 | 3.0921 | 3.7078 | 2.7259 | 3.7624 | 2.2591 | 2.9166 | H3 | 1.0127 | 1.6180 | 2.5913 | 2.9127 | 2.4243 | 3.6062 | 2.0496 | 2.4534 | 3.3430 | 3.6030 | 4.1565 | 3.9538 | 4.9933 | 3.7220 | 4.1296 | C4 | 2.4301 | 3.3221 | 2.5913 | 1.0908 | 1.0917 | 1.0902 | 1.5216 | 2.1357 | 2.5128 | 2.7259 | 2.6962 | 3.8959 | 4.6758 | 4.2845 | 4.1985 | H5 | 2.6713 | 3.6348 | 2.9127 | 1.0908 | 1.7667 | 1.7729 | 2.1545 | 3.0476 | 2.7713 | 2.5323 | 3.0635 | 4.2063 | 4.8793 | 4.4666 | 4.7451 | H6 | 2.6969 | 3.5943 | 2.4243 | 1.0917 | 1.7667 | 1.7626 | 2.1700 | 2.4860 | 3.4702 | 3.7361 | 3.6980 | 4.7204 | 5.5968 | 5.0075 | 4.8846 | H7 | 3.3872 | 4.1789 | 3.6062 | 1.0902 | 1.7729 | 1.7626 | 2.1647 | 2.4708 | 2.7539 | 3.0686 | 2.4814 | 4.1764 | 4.8067 | 4.7929 | 4.3950 | C8 | 1.4673 | 2.0574 | 2.0496 | 1.5216 | 2.1545 | 2.1700 | 2.1647 | 1.1007 | 1.5277 | 2.1390 | 2.1357 | 2.5633 | 3.5010 | 2.8908 | 2.7951 | H9 | 2.1312 | 2.3962 | 2.4534 | 2.1357 | 3.0476 | 2.4860 | 2.4708 | 1.1007 | 2.1339 | 3.0328 | 2.4425 | 2.7823 | 3.7448 | 3.2432 | 2.5677 | C10 | 2.4571 | 2.7213 | 3.3430 | 2.5128 | 2.7713 | 3.4702 | 2.7539 | 1.5277 | 2.1339 | 1.0928 | 1.0927 | 1.5240 | 2.1678 | 2.1763 | 2.1715 | H11 | 2.6924 | 3.0921 | 3.6030 | 2.7259 | 2.5323 | 3.7361 | 3.0686 | 2.1390 | 3.0328 | 1.0928 | 1.7581 | 2.1560 | 2.5279 | 2.4863 | 3.0698 | H12 | 3.3859 | 3.7078 | 4.1565 | 2.6962 | 3.0635 | 3.6980 | 2.4814 | 2.1357 | 2.4425 | 1.0927 | 1.7581 | 2.1456 | 2.4501 | 3.0628 | 2.5367 | C13 | 3.0152 | 2.7259 | 3.9538 | 3.8959 | 4.2063 | 4.7204 | 4.1764 | 2.5633 | 2.7823 | 1.5240 | 2.1560 | 2.1456 | 1.0897 | 1.0904 | 1.0923 | H14 | 4.0251 | 3.7624 | 4.9933 | 4.6758 | 4.8793 | 5.5968 | 4.8067 | 3.5010 | 3.7448 | 2.1678 | 2.5279 | 2.4501 | 1.0897 | 1.7532 | 1.7612 | H15 | 2.7788 | 2.2591 | 3.7220 | 4.2845 | 4.4666 | 5.0075 | 4.7929 | 2.8908 | 3.2432 | 2.1763 | 2.4863 | 3.0628 | 1.0904 | 1.7532 | 1.7684 | H16 | 3.3429 | 2.9166 | 4.1296 | 4.1985 | 4.7451 | 4.8846 | 4.3950 | 2.7951 | 2.5677 | 2.1715 | 3.0698 | 2.5367 | 1.0923 | 1.7612 | 1.7684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C8 | C4 | 108.780 | N1 | C8 | H9 | 111.386 | |
N1 | C8 | C10 | 110.237 | H2 | N1 | H3 | 106.076 | |
H2 | N1 | C8 | 110.816 | H3 | N1 | C8 | 110.121 | |
C4 | C8 | H9 | 107.992 | C4 | C8 | C10 | 110.989 | |
H5 | C4 | H6 | 108.096 | H5 | C4 | H7 | 108.756 | |
H5 | C4 | C8 | 110.031 | H6 | C4 | H7 | 107.776 | |
H6 | C4 | C8 | 111.211 | H7 | C4 | C8 | 110.878 | |
C8 | C10 | H11 | 108.281 | C8 | C10 | H12 | 108.023 | |
C8 | C10 | C13 | 114.271 | H9 | C8 | C10 | 107.441 | |
C10 | C13 | H14 | 110.977 | C10 | C13 | H15 | 111.624 | |
C10 | C13 | H16 | 111.125 | H11 | C10 | H12 | 107.114 | |
H11 | C10 | C13 | 109.856 | H12 | C10 | C13 | 109.045 | |
H14 | C13 | H15 | 107.060 | H14 | C13 | H16 | 107.637 | |
H15 | C13 | H16 | 108.231 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.591 | |||
2 | H | 0.046 | |||
3 | H | 0.030 | |||
4 | C | -1.192 | |||
5 | H | 0.259 | |||
6 | H | 0.250 | |||
7 | H | 0.271 | |||
8 | C | 0.837 | |||
9 | H | 0.285 | |||
10 | C | -0.541 | |||
11 | H | 0.272 | |||
12 | H | 0.278 | |||
13 | C | -0.980 | |||
14 | H | 0.201 | |||
15 | H | 0.295 | |||
16 | H | 0.281 |
x | y | z | Total | |
---|---|---|---|---|
-0.038 | 0.041 | 1.207 | 1.208 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.072 | -0.081 | -0.043 |
y | -0.081 | 9.070 | -0.012 |
z | -0.043 | -0.012 | 8.363 |
<r2> | 150.145 |
---|---|
(<r2>)1/2 | 12.253 |