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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -250.653449 |
Energy at 298.15K | -250.662875 |
Nuclear repulsion energy | 227.417771 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3128 | 3011 | 50.84 | |||
2 | A1 | 3051 | 2937 | 15.41 | |||
3 | A1 | 2353 | 2266 | 11.03 | |||
4 | A1 | 1534 | 1477 | 16.08 | |||
5 | A1 | 1440 | 1386 | 3.04 | |||
6 | A1 | 1279 | 1232 | 16.48 | |||
7 | A1 | 894 | 861 | 1.10 | |||
8 | A1 | 698 | 672 | 1.18 | |||
9 | A1 | 375 | 361 | 0.63 | |||
10 | A2 | 3129 | 3013 | 0.00 | |||
11 | A2 | 1486 | 1431 | 0.00 | |||
12 | A2 | 973 | 936 | 0.00 | |||
13 | A2 | 218 | 210 | 0.00 | |||
14 | E | 3133 | 3016 | 33.23 | |||
14 | E | 3133 | 3016 | 33.23 | |||
15 | E | 3122 | 3006 | 3.63 | |||
15 | E | 3122 | 3006 | 3.63 | |||
16 | E | 3045 | 2932 | 19.27 | |||
16 | E | 3045 | 2932 | 19.27 | |||
17 | E | 1513 | 1457 | 10.39 | |||
17 | E | 1513 | 1457 | 10.39 | |||
18 | E | 1498 | 1442 | 0.55 | |||
18 | E | 1498 | 1442 | 0.55 | |||
19 | E | 1406 | 1354 | 9.70 | |||
19 | E | 1406 | 1354 | 9.70 | |||
20 | E | 1238 | 1192 | 5.33 | |||
20 | E | 1238 | 1192 | 5.33 | |||
21 | E | 1056 | 1017 | 0.03 | |||
21 | E | 1056 | 1017 | 0.03 | |||
22 | E | 948 | 912 | 1.32 | |||
22 | E | 948 | 912 | 1.32 | |||
23 | E | 590 | 568 | 0.00 | |||
23 | E | 590 | 568 | 0.00 | |||
24 | E | 357 | 344 | 0.23 | |||
24 | E | 357 | 344 | 0.23 | |||
25 | E | 277 | 267 | 0.11 | |||
25 | E | 277 | 267 | 0.11 | |||
26 | E | 188 | 181 | 3.74 | |||
26 | E | 188 | 181 | 3.74 |
A | B | C |
---|---|---|
0.15077 | 0.09213 | 0.09213 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.277 |
C2 | 0.000 | 0.000 | 1.192 |
C3 | 0.000 | 1.457 | -0.768 |
C4 | 1.262 | -0.729 | -0.768 |
C5 | -1.262 | -0.729 | -0.768 |
N6 | 0.000 | 0.000 | 2.346 |
H7 | 0.000 | 1.475 | -1.862 |
H8 | 1.277 | -0.737 | -1.862 |
H9 | -1.277 | -0.737 | -1.862 |
H10 | -0.885 | 1.994 | -0.417 |
H11 | 0.885 | 1.994 | -0.417 |
H12 | 2.169 | -0.231 | -0.417 |
H13 | 1.284 | -1.763 | -0.417 |
H14 | -1.284 | -1.763 | -0.417 |
H15 | -2.169 | -0.231 | -0.417 |
C1 | C2 | C3 | C4 | C5 | N6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4692 | 1.5379 | 1.5379 | 1.5379 | 2.6232 | 2.1649 | 2.1649 | 2.1649 | 2.1858 | 2.1858 | 2.1858 | 2.1858 | 2.1858 | 2.1858 | C2 | 1.4692 | 2.4428 | 2.4428 | 2.4428 | 1.1540 | 3.3915 | 3.3915 | 3.3915 | 2.7109 | 2.7109 | 2.7109 | 2.7109 | 2.7109 | 2.7109 | C3 | 1.5379 | 2.4428 | 2.5242 | 2.5242 | 3.4386 | 1.0938 | 2.7648 | 2.7648 | 1.0925 | 1.0925 | 2.7709 | 3.4848 | 3.4848 | 2.7709 | C4 | 1.5379 | 2.4428 | 2.5242 | 2.5242 | 3.4386 | 2.7648 | 1.0938 | 2.7648 | 3.4848 | 2.7709 | 1.0925 | 1.0925 | 2.7709 | 3.4848 | C5 | 1.5379 | 2.4428 | 2.5242 | 2.5242 | 3.4386 | 2.7648 | 2.7648 | 1.0938 | 2.7709 | 3.4848 | 3.4848 | 2.7709 | 1.0925 | 1.0925 | N6 | 2.6232 | 1.1540 | 3.4386 | 3.4386 | 3.4386 | 4.4591 | 4.4591 | 4.4591 | 3.5208 | 3.5208 | 3.5208 | 3.5208 | 3.5208 | 3.5208 | H7 | 2.1649 | 3.3915 | 1.0938 | 2.7648 | 2.7648 | 4.4591 | 2.5543 | 2.5543 | 1.7716 | 1.7716 | 3.1145 | 3.7709 | 3.7709 | 3.1145 | H8 | 2.1649 | 3.3915 | 2.7648 | 1.0938 | 2.7648 | 4.4591 | 2.5543 | 2.5543 | 3.7709 | 3.1145 | 1.7716 | 1.7716 | 3.1145 | 3.7709 | H9 | 2.1649 | 3.3915 | 2.7648 | 2.7648 | 1.0938 | 4.4591 | 2.5543 | 2.5543 | 3.1145 | 3.7709 | 3.7709 | 3.1145 | 1.7716 | 1.7716 | H10 | 2.1858 | 2.7109 | 1.0925 | 3.4848 | 2.7709 | 3.5208 | 1.7716 | 3.7709 | 3.1145 | 1.7692 | 3.7781 | 4.3381 | 3.7781 | 2.5689 | H11 | 2.1858 | 2.7109 | 1.0925 | 2.7709 | 3.4848 | 3.5208 | 1.7716 | 3.1145 | 3.7709 | 1.7692 | 2.5689 | 3.7781 | 4.3381 | 3.7781 | H12 | 2.1858 | 2.7109 | 2.7709 | 1.0925 | 3.4848 | 3.5208 | 3.1145 | 1.7716 | 3.7709 | 3.7781 | 2.5689 | 1.7692 | 3.7781 | 4.3381 | H13 | 2.1858 | 2.7109 | 3.4848 | 1.0925 | 2.7709 | 3.5208 | 3.7709 | 1.7716 | 3.1145 | 4.3381 | 3.7781 | 1.7692 | 2.5689 | 3.7781 | H14 | 2.1858 | 2.7109 | 3.4848 | 2.7709 | 1.0925 | 3.5208 | 3.7709 | 3.1145 | 1.7716 | 3.7781 | 4.3381 | 3.7781 | 2.5689 | 1.7692 | H15 | 2.1858 | 2.7109 | 2.7709 | 3.4848 | 1.0925 | 3.5208 | 3.1145 | 3.7709 | 1.7716 | 2.5689 | 3.7781 | 4.3381 | 3.7781 | 1.7692 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 180.000 | C1 | C3 | H7 | 109.542 | |
C1 | C3 | H10 | 111.271 | C1 | C3 | H11 | 111.271 | |
C1 | C4 | H8 | 109.542 | C1 | C4 | H12 | 111.271 | |
C1 | C4 | H13 | 111.271 | C1 | C5 | H9 | 109.542 | |
C1 | C5 | H14 | 111.271 | C1 | C5 | H15 | 111.271 | |
C2 | C1 | C3 | 108.631 | C2 | C1 | C4 | 108.631 | |
C2 | C1 | C5 | 108.631 | C3 | C1 | C4 | 110.299 | |
C3 | C1 | C5 | 110.299 | C4 | C1 | C5 | 110.299 | |
H7 | C3 | H10 | 108.257 | H7 | C3 | H11 | 108.257 | |
H8 | C4 | H12 | 108.257 | H8 | C4 | H13 | 108.257 | |
H9 | C5 | H14 | 108.257 | H9 | C5 | H15 | 108.257 | |
H10 | C3 | H11 | 108.141 | H12 | C4 | H13 | 108.141 | |
H14 | C5 | H15 | 108.141 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.232 | |||
2 | C | 0.202 | |||
3 | C | -0.611 | |||
4 | C | -0.611 | |||
5 | C | -0.611 | |||
6 | N | -0.278 | |||
7 | H | 0.231 | |||
8 | H | 0.231 | |||
9 | H | 0.231 | |||
10 | H | 0.242 | |||
11 | H | 0.242 | |||
12 | H | 0.242 | |||
13 | H | 0.242 | |||
14 | H | 0.242 | |||
15 | H | 0.242 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -4.021 | 4.021 | |
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> | 167.969 |
---|---|
(<r2>)1/2 | 12.960 |