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 | -249.567376 |
Energy at 298.15K | -249.575380 |
Nuclear repulsion energy | 224.186707 |
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 | 3256 | 3148 | 0.49 | |||
2 | A | 3248 | 3141 | 3.34 | |||
3 | A | 3237 | 3130 | 3.13 | |||
4 | A | 3227 | 3120 | 2.20 | |||
5 | A | 3118 | 3015 | 10.81 | |||
6 | A | 3087 | 2986 | 18.13 | |||
7 | A | 3024 | 2924 | 62.36 | |||
8 | A | 1551 | 1500 | 0.19 | |||
9 | A | 1541 | 1490 | 34.49 | |||
10 | A | 1515 | 1465 | 7.78 | |||
11 | A | 1494 | 1444 | 11.33 | |||
12 | A | 1456 | 1408 | 13.97 | |||
13 | A | 1417 | 1371 | 5.03 | |||
14 | A | 1395 | 1349 | 0.08 | |||
15 | A | 1319 | 1276 | 41.99 | |||
16 | A | 1305 | 1262 | 0.07 | |||
17 | A | 1147 | 1109 | 3.59 | |||
18 | A | 1111 | 1075 | 26.89 | |||
19 | A | 1109 | 1073 | 9.88 | |||
20 | A | 1079 | 1043 | 0.91 | |||
21 | A | 1063 | 1028 | 7.50 | |||
22 | A | 988 | 956 | 9.51 | |||
23 | A | 890 | 860 | 0.08 | |||
24 | A | 889 | 859 | 0.05 | |||
25 | A | 838 | 810 | 0.84 | |||
26 | A | 732 | 708 | 122.69 | |||
27 | A | 694 | 671 | 0.07 | |||
28 | A | 673 | 651 | 5.38 | |||
29 | A | 628 | 608 | 0.00 | |||
30 | A | 619 | 599 | 9.77 | |||
31 | A | 358 | 347 | 0.66 | |||
32 | A | 191 | 184 | 3.05 | |||
33 | A | 75 | 72 | 0.06 |
A | B | C |
---|---|---|
0.29187 | 0.11911 | 0.08599 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.070 | -0.000 | 0.025 |
H2 | 2.459 | -0.882 | -0.480 |
H3 | 2.458 | 0.883 | -0.480 |
H4 | 2.427 | -0.000 | 1.057 |
C5 | -1.488 | 0.709 | 0.014 |
H6 | -2.348 | 1.357 | 0.022 |
C7 | -1.488 | -0.709 | 0.014 |
H8 | -2.347 | -1.357 | 0.022 |
C9 | -0.174 | -1.116 | -0.013 |
H10 | 0.258 | -2.101 | -0.023 |
C11 | -0.174 | 1.116 | -0.013 |
H12 | 0.258 | 2.101 | -0.023 |
N13 | 0.623 | 0.000 | -0.037 |
C1 | H2 | H3 | H4 | C5 | H6 | C7 | H8 | C9 | H10 | C11 | H12 | N13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0885 | 1.0885 | 1.0921 | 3.6272 | 4.6209 | 3.6272 | 4.6209 | 2.5061 | 2.7750 | 2.5061 | 2.7750 | 1.4483 | H2 | 1.0885 | 1.7649 | 1.7723 | 4.2837 | 5.3260 | 3.9807 | 4.8555 | 2.6840 | 2.5570 | 3.3378 | 3.7355 | 2.0845 | H3 | 1.0885 | 1.7649 | 1.7723 | 3.9806 | 4.8553 | 4.2837 | 5.3260 | 3.3379 | 3.7357 | 2.6838 | 2.5566 | 2.0844 | H4 | 1.0921 | 1.7723 | 1.7723 | 4.1129 | 5.0707 | 4.1127 | 5.0705 | 3.0258 | 3.2071 | 3.0260 | 3.2076 | 2.1103 | C5 | 3.6272 | 4.2837 | 3.9806 | 4.1129 | 1.0767 | 1.4187 | 2.2385 | 2.2486 | 3.3089 | 1.3750 | 2.2330 | 2.2269 | H6 | 4.6209 | 5.3260 | 4.8553 | 5.0707 | 1.0767 | 2.2385 | 2.7146 | 3.2924 | 4.3306 | 2.1870 | 2.7100 | 3.2661 | C7 | 3.6272 | 3.9807 | 4.2837 | 4.1127 | 1.4187 | 2.2385 | 1.0768 | 1.3750 | 2.2330 | 2.2486 | 3.3089 | 2.2269 | H8 | 4.6209 | 4.8555 | 5.3260 | 5.0705 | 2.2385 | 2.7146 | 1.0768 | 2.1870 | 2.7100 | 3.2924 | 4.3306 | 3.2661 | C9 | 2.5061 | 2.6840 | 3.3379 | 3.0258 | 2.2486 | 3.2924 | 1.3750 | 2.1870 | 1.0765 | 2.2311 | 3.2460 | 1.3711 | H10 | 2.7750 | 2.5570 | 3.7357 | 3.2071 | 3.3089 | 4.3306 | 2.2330 | 2.7100 | 1.0765 | 3.2460 | 4.2029 | 2.1329 | C11 | 2.5061 | 3.3378 | 2.6838 | 3.0260 | 1.3750 | 2.1870 | 2.2486 | 3.2924 | 2.2311 | 3.2460 | 1.0765 | 1.3711 | H12 | 2.7750 | 3.7355 | 2.5566 | 3.2076 | 2.2330 | 2.7100 | 3.3089 | 4.3306 | 3.2460 | 4.2029 | 1.0765 | 2.1329 | N13 | 1.4483 | 2.0845 | 2.0844 | 2.1103 | 2.2269 | 3.2661 | 2.2269 | 3.2661 | 1.3711 | 2.1329 | 1.3711 | 2.1329 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N13 | C9 | 125.440 | C1 | N13 | C11 | 125.440 | |
H2 | C1 | H3 | 108.332 | H2 | C1 | H4 | 108.737 | |
H2 | C1 | N13 | 109.696 | H3 | C1 | H4 | 108.736 | |
H3 | C1 | N13 | 109.695 | H4 | C1 | N13 | 111.577 | |
C5 | C7 | H8 | 126.997 | C5 | C7 | C9 | 107.183 | |
C5 | C11 | H12 | 130.859 | C5 | C11 | N13 | 108.366 | |
H6 | C5 | C7 | 126.997 | H6 | C5 | C11 | 125.816 | |
C7 | C5 | C11 | 107.183 | C7 | C9 | H10 | 130.859 | |
C7 | C9 | N13 | 108.366 | H8 | C7 | C9 | 125.816 | |
C9 | N13 | C11 | 108.899 | H10 | C9 | N13 | 120.773 | |
H12 | C11 | N13 | 120.773 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.096 | |||
2 | H | 0.143 | |||
3 | H | 0.143 | |||
4 | H | 0.147 | |||
5 | C | -0.179 | |||
6 | H | 0.152 | |||
7 | C | -0.179 | |||
8 | H | 0.152 | |||
9 | C | 0.055 | |||
10 | H | 0.157 | |||
11 | C | 0.055 | |||
12 | H | 0.157 | |||
13 | N | -0.707 |
x | y | z | Total | |
---|---|---|---|---|
2.154 | 0.000 | 0.003 | 2.154 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 12.169 | -0.000 | 0.041 |
y | -0.000 | 10.664 | 0.000 |
z | 0.041 | 0.000 | 7.185 |
<r2> | 143.357 |
---|---|
(<r2>)1/2 | 11.973 |