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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -249.127675 |
Energy at 298.15K | -249.137509 |
HF Energy | -249.127675 |
Nuclear repulsion energy | 212.226081 |
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' | 3221 | 2920 | 53.16 | |||
2 | A' | 3196 | 2897 | 17.11 | |||
3 | A' | 3172 | 2876 | 25.69 | |||
4 | A' | 3157 | 2862 | 21.40 | |||
5 | A' | 3147 | 2852 | 33.81 | |||
6 | A' | 2586 | 2344 | 21.78 | |||
7 | A' | 1630 | 1478 | 7.43 | |||
8 | A' | 1617 | 1466 | 0.24 | |||
9 | A' | 1609 | 1458 | 1.46 | |||
10 | A' | 1598 | 1448 | 3.00 | |||
11 | A' | 1543 | 1399 | 0.62 | |||
12 | A' | 1538 | 1394 | 2.59 | |||
13 | A' | 1482 | 1343 | 1.98 | |||
14 | A' | 1391 | 1261 | 3.65 | |||
15 | A' | 1214 | 1100 | 2.67 | |||
16 | A' | 1123 | 1018 | 0.08 | |||
17 | A' | 1078 | 977 | 0.24 | |||
18 | A' | 993 | 900 | 1.35 | |||
19 | A' | 951 | 862 | 5.09 | |||
20 | A' | 596 | 540 | 0.82 | |||
21 | A' | 407 | 369 | 0.98 | |||
22 | A' | 307 | 278 | 2.04 | |||
23 | A' | 137 | 124 | 7.28 | |||
24 | A" | 3239 | 2936 | 39.73 | |||
25 | A" | 3218 | 2917 | 68.00 | |||
26 | A" | 3202 | 2903 | 1.04 | |||
27 | A" | 3167 | 2870 | 8.23 | |||
28 | A" | 1615 | 1464 | 6.82 | |||
29 | A" | 1443 | 1308 | 0.10 | |||
30 | A" | 1424 | 1291 | 0.45 | |||
31 | A" | 1347 | 1221 | 0.00 | |||
32 | A" | 1240 | 1124 | 0.03 | |||
33 | A" | 1008 | 914 | 0.37 | |||
34 | A" | 854 | 774 | 0.00 | |||
35 | A" | 786 | 713 | 2.97 | |||
36 | A" | 433 | 393 | 1.55 | |||
37 | A" | 263 | 238 | 0.15 | |||
38 | A" | 124 | 112 | 0.22 | |||
39 | A" | 97 | 88 | 4.90 |
A | B | C |
---|---|---|
0.51506 | 0.04460 | 0.04231 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.403 | 0.000 |
C2 | 1.423 | 0.953 | 0.000 |
C3 | 1.466 | 2.476 | 0.000 |
C4 | -0.026 | -1.130 | 0.000 |
N5 | -2.439 | -2.064 | 0.000 |
C6 | -1.390 | -1.669 | 0.000 |
H7 | 2.487 | 2.839 | 0.000 |
H8 | -0.536 | 0.766 | 0.870 |
H9 | -0.536 | 0.766 | -0.870 |
H10 | 1.954 | 0.576 | 0.870 |
H11 | 1.954 | 0.576 | -0.870 |
H12 | 0.971 | 2.881 | -0.876 |
H13 | 0.971 | 2.881 | 0.876 |
H14 | 0.485 | -1.521 | -0.871 |
H15 | 0.485 | -1.521 | 0.871 |
C1 | C2 | C3 | C4 | N5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5253 | 2.5392 | 1.5331 | 3.4696 | 2.4948 | 3.4810 | 1.0842 | 1.0842 | 2.1455 | 2.1455 | 2.8016 | 2.8016 | 2.1671 | 2.1671 | C2 | 1.5253 | 1.5242 | 2.5367 | 4.9008 | 3.8448 | 2.1656 | 2.1516 | 2.1516 | 1.0863 | 1.0863 | 2.1653 | 2.1653 | 2.7855 | 2.7855 | C3 | 2.5392 | 1.5242 | 3.9024 | 5.9891 | 5.0336 | 1.0830 | 2.7734 | 2.7734 | 2.1460 | 2.1460 | 1.0842 | 1.0842 | 4.2073 | 4.2073 | C4 | 1.5331 | 2.5367 | 3.9024 | 2.5881 | 1.4666 | 4.6971 | 2.1472 | 2.1472 | 2.7538 | 2.7538 | 4.2244 | 4.2244 | 1.0828 | 1.0828 | N5 | 3.4696 | 4.9008 | 5.9891 | 2.5881 | 1.1216 | 6.9503 | 3.5196 | 3.5196 | 5.1985 | 5.1985 | 6.0707 | 6.0707 | 3.0988 | 3.0988 | C6 | 2.4948 | 3.8448 | 5.0336 | 1.4666 | 1.1216 | 5.9453 | 2.7225 | 2.7225 | 4.1198 | 4.1198 | 5.2000 | 5.2000 | 2.0721 | 2.0721 | H7 | 3.4810 | 2.1656 | 1.0830 | 4.6971 | 6.9503 | 5.9453 | 3.7673 | 3.7673 | 2.4824 | 2.4824 | 1.7507 | 1.7507 | 4.8762 | 4.8762 | H8 | 1.0842 | 2.1516 | 2.7734 | 2.1472 | 3.5196 | 2.7225 | 3.7673 | 1.7391 | 2.4973 | 3.0432 | 3.1291 | 2.5973 | 3.0500 | 2.5046 | H9 | 1.0842 | 2.1516 | 2.7734 | 2.1472 | 3.5196 | 2.7225 | 3.7673 | 1.7391 | 3.0432 | 2.4973 | 2.5973 | 3.1291 | 2.5046 | 3.0500 | H10 | 2.1455 | 1.0863 | 2.1460 | 2.7538 | 5.1985 | 4.1198 | 2.4824 | 2.4973 | 3.0432 | 1.7393 | 3.0536 | 2.5057 | 3.0960 | 2.5604 | H11 | 2.1455 | 1.0863 | 2.1460 | 2.7538 | 5.1985 | 4.1198 | 2.4824 | 3.0432 | 2.4973 | 1.7393 | 2.5057 | 3.0536 | 2.5604 | 3.0960 | H12 | 2.8016 | 2.1653 | 1.0842 | 4.2244 | 6.0707 | 5.2000 | 1.7507 | 3.1291 | 2.5973 | 3.0536 | 2.5057 | 1.7512 | 4.4289 | 4.7608 | H13 | 2.8016 | 2.1653 | 1.0842 | 4.2244 | 6.0707 | 5.2000 | 1.7507 | 2.5973 | 3.1291 | 2.5057 | 3.0536 | 1.7512 | 4.7608 | 4.4289 | H14 | 2.1671 | 2.7855 | 4.2073 | 1.0828 | 3.0988 | 2.0721 | 4.8762 | 3.0500 | 2.5046 | 3.0960 | 2.5604 | 4.4289 | 4.7608 | 1.7420 | H15 | 2.1671 | 2.7855 | 4.2073 | 1.0828 | 3.0988 | 2.0721 | 4.8762 | 2.5046 | 3.0500 | 2.5604 | 3.0960 | 4.7608 | 4.4289 | 1.7420 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.749 | C1 | C2 | H10 | 109.318 | |
C1 | C2 | H11 | 109.318 | C1 | C4 | C6 | 112.523 | |
C1 | C4 | H14 | 110.704 | C1 | C4 | H15 | 110.704 | |
C2 | C1 | C4 | 112.081 | C2 | C1 | H8 | 109.933 | |
C2 | C1 | H9 | 109.933 | C2 | C3 | H7 | 111.199 | |
C2 | C3 | H12 | 111.105 | C2 | C3 | H13 | 111.105 | |
C3 | C2 | H10 | 109.443 | C3 | C2 | H11 | 109.443 | |
C4 | C1 | H8 | 109.042 | C4 | C1 | H9 | 109.042 | |
C4 | C6 | N5 | 179.093 | C6 | C4 | H14 | 107.790 | |
C6 | C4 | H15 | 107.790 | H7 | C3 | H12 | 107.769 | |
H7 | C3 | H13 | 107.769 | H8 | C1 | H9 | 106.654 | |
H10 | C2 | H11 | 106.367 | H12 | C3 | H13 | 107.730 | |
H14 | C4 | H15 | 107.113 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.053 | |||
2 | C | -0.042 | |||
3 | C | -0.185 | |||
4 | C | 0.067 | |||
5 | N | -0.129 | |||
6 | C | -0.186 | |||
7 | H | 0.066 | |||
8 | H | 0.056 | |||
9 | H | 0.056 | |||
10 | H | 0.035 | |||
11 | H | 0.035 | |||
12 | H | 0.053 | |||
13 | H | 0.053 | |||
14 | H | 0.088 | |||
15 | H | 0.088 |
x | y | z | Total | |
---|---|---|---|---|
4.070 | 2.009 | 0.000 | 4.539 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.941 | 1.642 | 0.000 |
y | 1.642 | 9.383 | 0.000 |
z | 0.000 | 0.000 | 7.335 |
<r2> | 256.782 |
---|---|
(<r2>)1/2 | 16.024 |