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 | -287.872896 |
Energy at 298.15K | -287.883223 |
Nuclear repulsion energy | 246.701768 |
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 | 3740 | 3606 | 39.22 | |||
2 | A | 3596 | 3468 | 34.86 | |||
3 | A | 3131 | 3019 | 31.28 | |||
4 | A | 3127 | 3015 | 2.83 | |||
5 | A | 3110 | 2998 | 43.10 | |||
6 | A | 3107 | 2996 | 17.35 | |||
7 | A | 3043 | 2934 | 17.20 | |||
8 | A | 3040 | 2931 | 37.79 | |||
9 | A | 3023 | 2914 | 37.36 | |||
10 | A | 1763 | 1700 | 323.21 | |||
11 | A | 1623 | 1565 | 114.51 | |||
12 | A | 1520 | 1465 | 16.47 | |||
13 | A | 1506 | 1452 | 11.21 | |||
14 | A | 1497 | 1444 | 2.37 | |||
15 | A | 1491 | 1438 | 1.64 | |||
16 | A | 1425 | 1374 | 35.93 | |||
17 | A | 1408 | 1357 | 31.08 | |||
18 | A | 1401 | 1351 | 4.51 | |||
19 | A | 1335 | 1287 | 1.61 | |||
20 | A | 1280 | 1234 | 120.61 | |||
21 | A | 1196 | 1153 | 5.18 | |||
22 | A | 1133 | 1093 | 5.87 | |||
23 | A | 1119 | 1079 | 0.58 | |||
24 | A | 1059 | 1021 | 7.76 | |||
25 | A | 974 | 939 | 0.14 | |||
26 | A | 937 | 904 | 1.66 | |||
27 | A | 915 | 882 | 2.58 | |||
28 | A | 768 | 741 | 3.68 | |||
29 | A | 755 | 728 | 2.71 | |||
30 | A | 615 | 593 | 5.59 | |||
31 | A | 593 | 572 | 13.15 | |||
32 | A | 476 | 459 | 2.82 | |||
33 | A | 327 | 315 | 1.03 | |||
34 | A | 288 | 277 | 4.94 | |||
35 | A | 245 | 236 | 50.90 | |||
36 | A | 240 | 231 | 4.79 | |||
37 | A | 228 | 220 | 120.38 | |||
38 | A | 213 | 205 | 34.00 | |||
39 | A | 34 | 33 | 7.30 |
A | B | C |
---|---|---|
0.16293 | 0.08641 | 0.08353 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.363 | -1.271 | -0.024 |
H2 | -0.853 | -2.177 | -0.367 |
H3 | -1.427 | -1.311 | 1.068 |
H4 | -2.379 | -1.276 | -0.434 |
C5 | -1.363 | 1.272 | -0.019 |
H6 | -0.852 | 2.179 | -0.359 |
H7 | -1.427 | 1.307 | 1.072 |
C8 | -0.617 | 0.001 | -0.464 |
H9 | -0.542 | 0.003 | -1.560 |
N10 | 1.825 | 0.002 | -0.764 |
H11 | 2.772 | 0.001 | -0.411 |
H12 | 1.676 | 0.004 | -1.760 |
C13 | 0.793 | -0.000 | 0.135 |
O14 | 0.992 | -0.003 | 1.345 |
H15 | -2.378 | 1.279 | -0.430 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0953 | 1.0939 | 1.0952 | 2.5426 | 3.5036 | 2.8024 | 1.5386 | 2.1579 | 3.5120 | 4.3433 | 3.7249 | 2.5079 | 3.0046 | 2.7740 | H2 | 1.0953 | 1.7719 | 1.7734 | 3.5036 | 4.3559 | 3.8137 | 2.1928 | 2.5042 | 3.4751 | 4.2287 | 3.6180 | 2.7748 | 3.3258 | 3.7779 | H3 | 1.0939 | 1.7719 | 1.7778 | 2.8025 | 3.8137 | 2.6182 | 2.1727 | 3.0679 | 3.9568 | 4.6409 | 4.3991 | 2.7420 | 2.7641 | 3.1384 | H4 | 1.0952 | 1.7734 | 1.7778 | 2.7739 | 3.7779 | 3.1382 | 2.1756 | 2.5054 | 4.4061 | 5.3062 | 4.4536 | 3.4657 | 4.0182 | 2.5545 | C5 | 2.5426 | 3.5036 | 2.8025 | 2.7739 | 1.0953 | 1.0939 | 1.5387 | 2.1580 | 3.5114 | 4.3428 | 3.7241 | 2.5079 | 3.0051 | 1.0952 | H6 | 3.5036 | 4.3559 | 3.8137 | 3.7779 | 1.0953 | 1.7719 | 2.1929 | 2.5042 | 3.4740 | 4.2277 | 3.6165 | 2.7746 | 3.3264 | 1.7734 | H7 | 2.8024 | 3.8137 | 2.6182 | 3.1382 | 1.0939 | 1.7719 | 2.1727 | 3.0679 | 3.9563 | 4.6405 | 4.3984 | 2.7421 | 2.7647 | 1.7778 | C8 | 1.5386 | 2.1928 | 2.1727 | 2.1756 | 1.5387 | 2.1929 | 2.1727 | 1.0987 | 2.4611 | 3.3894 | 2.6342 | 1.5322 | 2.4210 | 2.1756 | H9 | 2.1579 | 2.5042 | 3.0679 | 2.5054 | 2.1580 | 2.5042 | 3.0679 | 1.0987 | 2.4972 | 3.5068 | 2.2264 | 2.1569 | 3.2847 | 2.5054 | N10 | 3.5120 | 3.4751 | 3.9568 | 4.4061 | 3.5114 | 3.4740 | 3.9563 | 2.4611 | 2.4972 | 1.0100 | 1.0072 | 1.3682 | 2.2674 | 4.4056 | H11 | 4.3433 | 4.2287 | 4.6409 | 5.3062 | 4.3428 | 4.2277 | 4.6405 | 3.3894 | 3.5068 | 1.0100 | 1.7380 | 2.0522 | 2.5000 | 5.3058 | H12 | 3.7249 | 3.6180 | 4.3991 | 4.4536 | 3.7241 | 3.6165 | 4.3984 | 2.6342 | 2.2264 | 1.0072 | 1.7380 | 2.0898 | 3.1792 | 4.4528 | C13 | 2.5079 | 2.7748 | 2.7420 | 3.4657 | 2.5079 | 2.7746 | 2.7421 | 1.5322 | 2.1569 | 1.3682 | 2.0522 | 2.0898 | 1.2266 | 3.4657 | O14 | 3.0046 | 3.3258 | 2.7641 | 4.0182 | 3.0051 | 3.3264 | 2.7647 | 2.4210 | 3.2847 | 2.2674 | 2.5000 | 3.1792 | 1.2266 | 4.0186 | H15 | 2.7740 | 3.7779 | 3.1384 | 2.5545 | 1.0952 | 1.7734 | 1.7778 | 2.1756 | 2.5054 | 4.4056 | 5.3058 | 4.4528 | 3.4657 | 4.0186 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.432 | C1 | C8 | H9 | 108.665 | |
C1 | C8 | C13 | 109.510 | H2 | C1 | H3 | 108.072 | |
H2 | C1 | H4 | 108.111 | H2 | C1 | C8 | 111.613 | |
H3 | C1 | H4 | 108.610 | H3 | C1 | C8 | 110.098 | |
H4 | C1 | C8 | 110.248 | C5 | C8 | H9 | 108.665 | |
C5 | C8 | C13 | 109.506 | H6 | C5 | H7 | 108.073 | |
H6 | C5 | C8 | 111.613 | H6 | C5 | H15 | 108.112 | |
H7 | C5 | C8 | 110.098 | H7 | C5 | H15 | 108.610 | |
C8 | C5 | H15 | 110.248 | C8 | C13 | N10 | 115.987 | |
C8 | C13 | O14 | 122.301 | H9 | C8 | C13 | 109.021 | |
N10 | C13 | O14 | 121.713 | H11 | N10 | H12 | 118.989 | |
H11 | N10 | C13 | 118.509 | H12 | N10 | C13 | 122.502 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.570 | -0.359 | ||
2 | H | 0.147 | 0.077 | ||
3 | H | 0.177 | 0.106 | ||
4 | H | 0.144 | 0.100 | ||
5 | C | -0.570 | -0.359 | ||
6 | H | 0.147 | 0.077 | ||
7 | H | 0.177 | 0.106 | ||
8 | C | 0.192 | 0.158 | ||
9 | H | 0.104 | 0.001 | ||
10 | N | -0.544 | -1.076 | ||
11 | H | 0.316 | 0.455 | ||
12 | H | 0.291 | 0.418 | ||
13 | C | 0.364 | 0.807 | ||
14 | O | -0.520 | -0.610 | ||
15 | H | 0.144 | 0.100 |
x | y | z | Total | |
---|---|---|---|---|
0.032 | 0.009 | -3.808 | 3.808 | |
CHELPG | ||||
AIM | ||||
ESP | 0.035 | 0.009 | -3.781 | 3.781 |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.706 | 0.005 | -0.354 |
y | 0.005 | 7.939 | 0.003 |
z | -0.354 | 0.003 | 8.861 |
<r2> | 174.815 |
---|---|
(<r2>)1/2 | 13.222 |