Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -288.901978 |
Energy at 298.15K | -288.915494 |
HF Energy | -288.901978 |
Nuclear repulsion energy | 264.104057 |
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' | 3679 | 3505 | 2.53 | |||
2 | A' | 3175 | 3024 | 40.50 | |||
3 | A' | 3158 | 3009 | 36.44 | |||
4 | A' | 3114 | 2966 | 34.73 | |||
5 | A' | 3078 | 2932 | 3.45 | |||
6 | A' | 2924 | 2786 | 177.65 | |||
7 | A' | 1524 | 1452 | 14.74 | |||
8 | A' | 1508 | 1437 | 2.60 | |||
9 | A' | 1497 | 1426 | 21.72 | |||
10 | A' | 1452 | 1383 | 20.84 | |||
11 | A' | 1426 | 1359 | 36.17 | |||
12 | A' | 1404 | 1337 | 0.84 | |||
13 | A' | 1322 | 1260 | 4.19 | |||
14 | A' | 1215 | 1158 | 2.59 | |||
15 | A' | 1180 | 1124 | 15.69 | |||
16 | A' | 1107 | 1055 | 2.19 | |||
17 | A' | 987 | 940 | 20.82 | |||
18 | A' | 848 | 808 | 2.09 | |||
19 | A' | 801 | 763 | 19.23 | |||
20 | A' | 476 | 454 | 4.95 | |||
21 | A' | 435 | 414 | 0.06 | |||
22 | A' | 215 | 205 | 2.59 | |||
23 | A' | 199 | 190 | 0.11 | |||
24 | A' | 125 | 119 | 0.53 | |||
25 | A" | 3174 | 3024 | 0.00 | |||
26 | A" | 3158 | 3009 | 13.46 | |||
27 | A" | 3103 | 2956 | 0.14 | |||
28 | A" | 3077 | 2931 | 53.18 | |||
29 | A" | 2913 | 2775 | 6.81 | |||
30 | A" | 1519 | 1447 | 0.38 | |||
31 | A" | 1498 | 1427 | 2.63 | |||
32 | A" | 1495 | 1424 | 0.71 | |||
33 | A" | 1427 | 1359 | 38.21 | |||
34 | A" | 1396 | 1330 | 13.28 | |||
35 | A" | 1313 | 1251 | 0.72 | |||
36 | A" | 1226 | 1168 | 3.70 | |||
37 | A" | 1112 | 1059 | 9.23 | |||
38 | A" | 1093 | 1041 | 12.35 | |||
39 | A" | 966 | 920 | 0.28 | |||
40 | A" | 826 | 787 | 0.12 | |||
41 | A" | 560 | 533 | 24.22 | |||
42 | A" | 417 | 397 | 115.63 | |||
43 | A" | 351 | 334 | 5.76 | |||
44 | A" | 244 | 232 | 0.00 | |||
45 | A" | 139 | 132 | 0.18 |
A | B | C |
---|---|---|
0.25845 | 0.06737 | 0.05905 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.158 | -0.156 | 0.000 |
O2 | 1.102 | -0.820 | 0.000 |
H3 | 1.792 | -0.132 | 0.000 |
C4 | -0.271 | -0.213 | 2.477 |
C5 | -0.271 | -0.213 | -2.477 |
C6 | -0.271 | 0.644 | 1.218 |
C7 | -0.271 | 0.644 | -1.218 |
H8 | 0.662 | -0.773 | 2.564 |
H9 | 0.662 | -0.773 | -2.564 |
H10 | 0.540 | 1.399 | -1.261 |
H11 | 0.540 | 1.399 | 1.261 |
H12 | -1.215 | 1.194 | -1.140 |
H13 | -1.215 | 1.194 | 1.140 |
H14 | -1.097 | -0.929 | 2.445 |
H15 | -1.097 | -0.929 | -2.445 |
H16 | -0.386 | 0.415 | 3.365 |
H17 | -0.386 | 0.415 | -3.365 |
N1 | O2 | H3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4244 | 1.9503 | 2.4800 | 2.4800 | 1.4616 | 1.4616 | 2.7614 | 2.7614 | 2.1201 | 2.1201 | 2.0593 | 2.0593 | 2.7305 | 2.7305 | 3.4211 | 3.4211 | O2 | 1.4244 | 0.9747 | 2.8964 | 2.8964 | 2.3482 | 2.3482 | 2.6017 | 2.6017 | 2.6138 | 2.6138 | 3.2754 | 3.2754 | 3.2897 | 3.2897 | 3.8815 | 3.8815 | H3 | 1.9503 | 0.9747 | 3.2248 | 3.2248 | 2.5190 | 2.5190 | 2.8742 | 2.8742 | 2.3460 | 2.3460 | 3.4791 | 3.4791 | 3.8675 | 3.8675 | 4.0460 | 4.0460 | C4 | 2.4800 | 2.8964 | 3.2248 | 4.9534 | 1.5224 | 3.7929 | 1.0916 | 5.1566 | 4.1507 | 2.1757 | 3.9942 | 2.1579 | 1.0931 | 5.0413 | 1.0942 | 5.8769 | C5 | 2.4800 | 2.8964 | 3.2248 | 4.9534 | 3.7929 | 1.5224 | 5.1566 | 1.0916 | 2.1757 | 4.1507 | 2.1579 | 3.9942 | 5.0413 | 1.0931 | 5.8769 | 1.0942 | C6 | 1.4616 | 2.3482 | 2.5190 | 1.5224 | 3.7929 | 2.4364 | 2.1651 | 4.1449 | 2.7159 | 1.1092 | 2.5992 | 1.0952 | 2.1585 | 4.0708 | 2.1625 | 4.5908 | C7 | 1.4616 | 2.3482 | 2.5190 | 3.7929 | 1.5224 | 2.4364 | 4.1449 | 2.1651 | 1.1092 | 2.7159 | 1.0952 | 2.5992 | 4.0708 | 2.1585 | 4.5908 | 2.1625 | H8 | 2.7614 | 2.6017 | 2.8742 | 1.0916 | 5.1566 | 2.1651 | 4.1449 | 5.1275 | 4.4001 | 2.5352 | 4.5947 | 3.0688 | 1.7693 | 5.3105 | 1.7750 | 6.1370 | H9 | 2.7614 | 2.6017 | 2.8742 | 5.1566 | 1.0916 | 4.1449 | 2.1651 | 5.1275 | 2.5352 | 4.4001 | 3.0688 | 4.5947 | 5.3105 | 1.7693 | 6.1370 | 1.7750 | H10 | 2.1201 | 2.6138 | 2.3460 | 4.1507 | 2.1757 | 2.7159 | 1.1092 | 4.4001 | 2.5352 | 2.5225 | 1.7709 | 2.9815 | 4.6725 | 3.0819 | 4.8199 | 2.5005 | H11 | 2.1201 | 2.6138 | 2.3460 | 2.1757 | 4.1507 | 1.1092 | 2.7159 | 2.5352 | 4.4001 | 2.5225 | 2.9815 | 1.7709 | 3.0819 | 4.6725 | 2.5005 | 4.8199 | H12 | 2.0593 | 3.2754 | 3.4791 | 3.9942 | 2.1579 | 2.5992 | 1.0952 | 4.5947 | 3.0688 | 1.7709 | 2.9815 | 2.2807 | 4.1684 | 2.4949 | 4.6473 | 2.4992 | H13 | 2.0593 | 3.2754 | 3.4791 | 2.1579 | 3.9942 | 1.0952 | 2.5992 | 3.0688 | 4.5947 | 2.9815 | 1.7709 | 2.2807 | 2.4949 | 4.1684 | 2.4992 | 4.6473 | H14 | 2.7305 | 3.2897 | 3.8675 | 1.0931 | 5.0413 | 2.1585 | 4.0708 | 1.7693 | 5.3105 | 4.6725 | 3.0819 | 4.1684 | 2.4949 | 4.8894 | 1.7775 | 6.0058 | H15 | 2.7305 | 3.2897 | 3.8675 | 5.0413 | 1.0931 | 4.0708 | 2.1585 | 5.3105 | 1.7693 | 3.0819 | 4.6725 | 2.4949 | 4.1684 | 4.8894 | 6.0058 | 1.7775 | H16 | 3.4211 | 3.8815 | 4.0460 | 1.0942 | 5.8769 | 2.1625 | 4.5908 | 1.7750 | 6.1370 | 4.8199 | 2.5005 | 4.6473 | 2.4992 | 1.7775 | 6.0058 | 6.7309 | H17 | 3.4211 | 3.8815 | 4.0460 | 5.8769 | 1.0942 | 4.5908 | 2.1625 | 6.1370 | 1.7750 | 2.5005 | 4.8199 | 2.4992 | 4.6473 | 6.0058 | 1.7775 | 6.7309 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 107.280 | N1 | C6 | C4 | 112.404 | |
N1 | C6 | H11 | 110.363 | N1 | C6 | H13 | 106.422 | |
N1 | C7 | C5 | 112.404 | N1 | C7 | H10 | 110.363 | |
N1 | C7 | H12 | 106.422 | O2 | N1 | C6 | 108.903 | |
O2 | N1 | C7 | 108.903 | C4 | C6 | H11 | 110.546 | |
C4 | C6 | H13 | 109.977 | C5 | C7 | H10 | 110.546 | |
C5 | C7 | H12 | 109.977 | C6 | N1 | C7 | 112.914 | |
C6 | C4 | H8 | 110.762 | C6 | C4 | H14 | 110.150 | |
C6 | C4 | H16 | 110.397 | C7 | C5 | H9 | 110.762 | |
C7 | C5 | H15 | 110.150 | C7 | C5 | H17 | 110.397 | |
H8 | C4 | H14 | 108.160 | H8 | C4 | H16 | 108.596 | |
H9 | C5 | H15 | 108.160 | H9 | C5 | H17 | 108.596 | |
H10 | C7 | H12 | 106.901 | H11 | C6 | H13 | 106.901 | |
H14 | C4 | H16 | 108.711 | H15 | C5 | H17 | 108.711 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.150 | |||
2 | O | -0.295 | |||
3 | H | 0.319 | |||
4 | C | -0.496 | |||
5 | C | -0.496 | |||
6 | C | -0.221 | |||
7 | C | -0.221 | |||
8 | H | 0.177 | |||
9 | H | 0.177 | |||
10 | H | 0.132 | |||
11 | H | 0.132 | |||
12 | H | 0.146 | |||
13 | H | 0.146 | |||
14 | H | 0.173 | |||
15 | H | 0.173 | |||
16 | H | 0.152 | |||
17 | H | 0.152 |
x | y | z | Total | |
---|---|---|---|---|
0.211 | 2.450 | 0.000 | 2.459 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.857 | -0.030 | 0.000 |
y | -0.030 | 8.775 | 0.000 |
z | 0.000 | 0.000 | 10.548 |
<r2> | 211.088 |
---|---|
(<r2>)1/2 | 14.529 |