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 | -249.306636 |
Energy at 298.15K | -249.298735 |
HF Energy | -249.480669 |
Nuclear repulsion energy | 194.114187 |
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 | 3158 | 3047 | 14.31 | |||
2 | A | 3132 | 3022 | 24.86 | |||
3 | A | 3111 | 3002 | 4.74 | |||
4 | A | 3078 | 2970 | 2.59 | |||
5 | A | 3074 | 2967 | 16.41 | |||
6 | A | 3025 | 2919 | 23.17 | |||
7 | A | 3024 | 2918 | 7.57 | |||
8 | A | 2362 | 2279 | 9.51 | |||
9 | A | 1747 | 1686 | 2.04 | |||
10 | A | 1490 | 1438 | 8.59 | |||
11 | A | 1479 | 1427 | 5.62 | |||
12 | A | 1456 | 1405 | 7.34 | |||
13 | A | 1414 | 1364 | 1.55 | |||
14 | A | 1355 | 1308 | 2.10 | |||
15 | A | 1335 | 1289 | 0.35 | |||
16 | A | 1300 | 1254 | 9.01 | |||
17 | A | 1224 | 1181 | 0.11 | |||
18 | A | 1133 | 1093 | 0.64 | |||
19 | A | 1074 | 1036 | 4.23 | |||
20 | A | 1071 | 1034 | 0.58 | |||
21 | A | 1013 | 977 | 23.55 | |||
22 | A | 956 | 922 | 9.96 | |||
23 | A | 938 | 905 | 2.34 | |||
24 | A | 901 | 869 | 1.10 | |||
25 | A | 774 | 747 | 0.69 | |||
26 | A | 571 | 551 | 0.32 | |||
27 | A | 452 | 436 | 0.65 | |||
28 | A | 391 | 377 | 1.12 | |||
29 | A | 295 | 285 | 1.25 | |||
30 | A | 264 | 255 | 4.37 | |||
31 | A | 212 | 205 | 0.94 | |||
32 | A | 137 | 132 | 3.92 | |||
33 | A | 73 | 70 | 2.14 |
A | B | C |
---|---|---|
0.43085 | 0.04907 | 0.04650 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.617 | 0.272 | 0.098 |
H2 | 3.098 | -1.127 | -0.831 |
H3 | 2.746 | -1.046 | 0.906 |
C4 | 2.805 | -0.457 | -0.013 |
H5 | 1.486 | 0.831 | -1.223 |
C6 | 1.506 | 0.224 | -0.318 |
H7 | 0.395 | -0.466 | 1.325 |
C8 | 0.405 | 0.140 | 0.422 |
C9 | -0.886 | 0.855 | 0.097 |
N10 | -2.900 | -0.804 | -0.164 |
C11 | -2.016 | -0.068 | -0.054 |
H12 | -0.782 | 1.435 | -0.826 |
H13 | -1.145 | 1.568 | 0.892 |
H1 | H2 | H3 | C4 | H5 | C6 | H7 | C8 | C9 | N10 | C11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7581 | 1.7744 | 1.0968 | 2.5693 | 2.1518 | 3.5253 | 3.2305 | 4.5405 | 6.6100 | 5.6448 | 4.6427 | 4.9985 | H2 | 1.7581 | 1.7740 | 1.0967 | 2.5669 | 2.1495 | 3.5196 | 3.2287 | 4.5455 | 6.0431 | 5.2795 | 4.6495 | 5.3134 | H3 | 1.7744 | 1.7740 | 1.0933 | 3.1066 | 2.1567 | 2.4576 | 2.6689 | 4.1791 | 5.7520 | 4.9557 | 4.6483 | 4.6881 | C4 | 1.0968 | 1.0967 | 1.0933 | 2.2063 | 1.4983 | 2.7567 | 2.5114 | 3.9195 | 5.7177 | 4.8371 | 4.1366 | 4.5307 | H5 | 2.5693 | 2.5669 | 3.1066 | 2.2063 | 1.0902 | 3.0608 | 2.0864 | 2.7150 | 4.7987 | 3.7995 | 2.3801 | 3.4553 | C6 | 2.1518 | 2.1495 | 2.1567 | 1.4983 | 1.0902 | 2.1005 | 1.3296 | 2.5090 | 4.5269 | 3.5440 | 2.6383 | 3.2096 | H7 | 3.5253 | 3.5196 | 2.4576 | 2.7567 | 3.0608 | 2.1005 | 1.0878 | 2.2126 | 3.6319 | 2.8062 | 3.1029 | 2.5880 | C8 | 3.2305 | 3.2287 | 2.6689 | 2.5114 | 2.0864 | 1.3296 | 1.0878 | 1.5114 | 3.4867 | 2.4761 | 2.1550 | 2.1594 | C9 | 4.5405 | 4.5455 | 4.1791 | 3.9195 | 2.7150 | 2.5090 | 2.2126 | 1.5114 | 2.6217 | 1.4663 | 1.0953 | 1.0984 | N10 | 6.6100 | 6.0431 | 5.7520 | 5.7177 | 4.7987 | 4.5269 | 3.6319 | 3.4867 | 2.6217 | 1.1555 | 3.1519 | 3.1330 | C11 | 5.6448 | 5.2795 | 4.9557 | 4.8371 | 3.7995 | 3.5440 | 2.8062 | 2.4761 | 1.4663 | 1.1555 | 2.0920 | 2.0800 | H12 | 4.6427 | 4.6495 | 4.6483 | 4.1366 | 2.3801 | 2.6383 | 3.1029 | 2.1550 | 1.0953 | 3.1519 | 2.0920 | 1.7607 | H13 | 4.9985 | 5.3134 | 4.6881 | 4.5307 | 3.4553 | 3.2096 | 2.5880 | 2.1594 | 1.0984 | 3.1330 | 2.0800 | 1.7607 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H2 | 106.791 | H1 | C4 | H3 | 108.302 | |
H1 | C4 | C6 | 110.969 | H2 | C4 | H3 | 108.272 | |
H2 | C4 | C6 | 110.801 | H3 | C4 | C6 | 111.533 | |
C4 | C6 | H5 | 115.832 | C4 | C6 | C8 | 125.113 | |
H5 | C6 | C8 | 119.055 | C6 | C8 | H7 | 120.446 | |
C6 | C8 | C9 | 123.948 | H7 | C8 | C9 | 115.605 | |
C8 | C9 | C11 | 112.320 | C8 | C9 | H12 | 110.590 | |
C8 | C9 | H13 | 110.762 | C9 | C11 | N10 | 179.036 | |
C11 | C9 | H12 | 108.454 | C11 | C9 | H13 | 107.373 | |
H12 | C9 | H13 | 107.140 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.132 | |||
2 | H | 0.135 | |||
3 | H | 0.127 | |||
4 | C | -0.427 | |||
5 | H | 0.089 | |||
6 | C | -0.022 | |||
7 | H | 0.104 | |||
8 | C | -0.024 | |||
9 | C | -0.377 | |||
10 | N | -0.306 | |||
11 | C | 0.258 | |||
12 | H | 0.153 | |||
13 | H | 0.158 |
x | y | z | Total | |
---|---|---|---|---|
3.592 | 2.199 | 0.304 | 4.222 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 235.185 |
---|---|
(<r2>)1/2 | 15.336 |