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 | -285.875608 |
Energy at 298.15K | -285.889223 |
Nuclear repulsion energy | 264.884059 |
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 | 3101 | 3045 | 5.67 | |||
2 | A | 3095 | 3040 | 15.60 | |||
3 | A | 3023 | 2968 | 22.80 | |||
4 | A | 3007 | 2953 | 2.66 | |||
5 | A | 2980 | 2927 | 34.50 | |||
6 | A | 2805 | 2755 | 120.30 | |||
7 | A | 1522 | 1495 | 18.14 | |||
8 | A | 1483 | 1457 | 8.46 | |||
9 | A | 1475 | 1448 | 39.04 | |||
10 | A | 1394 | 1369 | 52.47 | |||
11 | A | 1388 | 1363 | 19.37 | |||
12 | A | 1361 | 1337 | 3.30 | |||
13 | A | 1278 | 1255 | 6.10 | |||
14 | A | 1159 | 1138 | 3.64 | |||
15 | A | 1152 | 1131 | 12.18 | |||
16 | A | 1076 | 1057 | 4.65 | |||
17 | A | 931 | 914 | 8.72 | |||
18 | A | 839 | 824 | 6.13 | |||
19 | A | 749 | 736 | 17.82 | |||
20 | A | 456 | 448 | 3.56 | |||
21 | A | 431 | 423 | 1.04 | |||
22 | A | 233 | 229 | 0.06 | |||
23 | A | 226 | 222 | 2.05 | |||
24 | A | 135 | 132 | 0.29 | |||
25 | A | 3101 | 3045 | 4.23 | |||
26 | A | 3095 | 3039 | 1.97 | |||
27 | A | 3015 | 2961 | 0.95 | |||
28 | A | 3006 | 2952 | 23.84 | |||
29 | A | 2792 | 2741 | 3.58 | |||
30 | A | 1521 | 1494 | 4.80 | |||
31 | A | 1477 | 1450 | 3.27 | |||
32 | A | 1466 | 1440 | 2.00 | |||
33 | A | 1377 | 1352 | 69.31 | |||
34 | A | 1332 | 1308 | 23.39 | |||
35 | A | 1283 | 1260 | 0.16 | |||
36 | A | 1184 | 1162 | 0.07 | |||
37 | A | 1092 | 1073 | 0.18 | |||
38 | A | 1068 | 1048 | 43.20 | |||
39 | A | 969 | 951 | 3.18 | |||
40 | A | 821 | 806 | 4.13 | |||
41 | A | 562 | 552 | 57.53 | |||
42 | A | 467 | 459 | 74.74 | |||
43 | A | 368 | 362 | 8.23 | |||
44 | A | 248 | 244 | 0.14 | |||
45 | A | 191 | 187 | 0.04 |
A | B | C |
---|---|---|
0.26138 | 0.06965 | 0.06062 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.298 | -0.111 | 0.000 |
O2 | 0.901 | -0.967 | 0.000 |
H3 | 1.682 | -0.288 | 0.000 |
C4 | -0.206 | -0.202 | 2.425 |
C5 | -0.206 | -0.202 | -2.425 |
C6 | -0.206 | 0.702 | 1.213 |
C7 | -0.206 | 0.702 | -1.213 |
H8 | 0.573 | -0.963 | 2.251 |
H9 | 0.573 | -0.963 | -2.251 |
H10 | 0.733 | 1.321 | -1.181 |
H11 | 0.733 | 1.321 | 1.181 |
H12 | -1.065 | 1.398 | -1.211 |
H13 | -1.065 | 1.398 | 1.211 |
H14 | -1.177 | -0.716 | 2.511 |
H15 | -1.177 | -0.716 | -2.511 |
H16 | 0.002 | 0.357 | 3.352 |
H17 | 0.002 | 0.357 | -3.352 |
N1 | O2 | H3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4729 | 1.9875 | 2.4285 | 2.4285 | 1.4638 | 1.4638 | 2.5601 | 2.5601 | 2.1233 | 2.1233 | 2.0817 | 2.0817 | 2.7283 | 2.7283 | 3.3979 | 3.3979 | O2 | 1.4729 | 1.0346 | 2.7732 | 2.7732 | 2.3414 | 2.3414 | 2.2753 | 2.2753 | 2.5797 | 2.5797 | 3.3053 | 3.3053 | 3.2687 | 3.2687 | 3.7144 | 3.7144 | H3 | 1.9875 | 1.0346 | 3.0741 | 3.0741 | 2.4523 | 2.4523 | 2.5991 | 2.5991 | 2.2092 | 2.2092 | 3.4429 | 3.4429 | 3.8287 | 3.8287 | 3.8045 | 3.8045 | C4 | 2.4285 | 2.7732 | 3.0741 | 4.8502 | 1.5119 | 3.7491 | 1.1028 | 4.8017 | 4.0254 | 2.1788 | 4.0648 | 2.1843 | 1.1024 | 5.0570 | 1.1019 | 5.8079 | C5 | 2.4285 | 2.7732 | 3.0741 | 4.8502 | 3.7491 | 1.5119 | 4.8017 | 1.1028 | 2.1788 | 4.0254 | 2.1843 | 4.0648 | 5.0570 | 1.1024 | 5.8079 | 1.1019 | C6 | 1.4638 | 2.3414 | 2.4523 | 1.5119 | 3.7491 | 2.4267 | 2.1116 | 3.9225 | 2.6452 | 1.1246 | 2.6650 | 1.1058 | 2.1540 | 4.1020 | 2.1765 | 4.5833 | C7 | 1.4638 | 2.3414 | 2.4523 | 3.7491 | 1.5119 | 2.4267 | 3.9225 | 2.1116 | 1.1246 | 2.6452 | 1.1058 | 2.6650 | 4.1020 | 2.1540 | 4.5833 | 2.1765 | H8 | 2.5601 | 2.2753 | 2.5991 | 1.1028 | 4.8017 | 2.1116 | 3.9225 | 4.5030 | 4.1262 | 2.5276 | 4.5001 | 3.0563 | 1.7858 | 5.0797 | 1.8111 | 5.7853 | H9 | 2.5601 | 2.2753 | 2.5991 | 4.8017 | 1.1028 | 3.9225 | 2.1116 | 4.5030 | 2.5276 | 4.1262 | 3.0563 | 4.5001 | 5.0797 | 1.7858 | 5.7853 | 1.8111 | H10 | 2.1233 | 2.5797 | 2.2092 | 4.0254 | 2.1788 | 2.6452 | 1.1246 | 4.1262 | 2.5276 | 2.3621 | 1.8004 | 2.9941 | 4.6291 | 3.0929 | 4.6920 | 2.4857 | H11 | 2.1233 | 2.5797 | 2.2092 | 2.1788 | 4.0254 | 1.1246 | 2.6452 | 2.5276 | 4.1262 | 2.3621 | 2.9941 | 1.8004 | 3.0929 | 4.6291 | 2.4857 | 4.6920 | H12 | 2.0817 | 3.3053 | 3.4429 | 4.0648 | 2.1843 | 2.6650 | 1.1058 | 4.5001 | 3.0563 | 1.8004 | 2.9941 | 2.4228 | 4.2824 | 2.4843 | 4.8009 | 2.6087 | H13 | 2.0817 | 3.3053 | 3.4429 | 2.1843 | 4.0648 | 1.1058 | 2.6650 | 3.0563 | 4.5001 | 2.9941 | 1.8004 | 2.4228 | 2.4843 | 4.2824 | 2.6087 | 4.8009 | H14 | 2.7283 | 3.2687 | 3.8287 | 1.1024 | 5.0570 | 2.1540 | 4.1020 | 1.7858 | 5.0797 | 4.6291 | 3.0929 | 4.2824 | 2.4843 | 5.0220 | 1.8020 | 6.0759 | H15 | 2.7283 | 3.2687 | 3.8287 | 5.0570 | 1.1024 | 4.1020 | 2.1540 | 5.0797 | 1.7858 | 3.0929 | 4.6291 | 2.4843 | 4.2824 | 5.0220 | 6.0759 | 1.8020 | H16 | 3.3979 | 3.7144 | 3.8045 | 1.1019 | 5.8079 | 2.1765 | 4.5833 | 1.8111 | 5.7853 | 4.6920 | 2.4857 | 4.8009 | 2.6087 | 1.8020 | 6.0759 | 6.7043 | H17 | 3.3979 | 3.7144 | 3.8045 | 5.8079 | 1.1019 | 4.5833 | 2.1765 | 5.7853 | 1.8111 | 2.4857 | 4.6920 | 2.6087 | 4.8009 | 6.0759 | 1.8020 | 6.7043 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 103.475 | N1 | C6 | C4 | 109.388 | |
N1 | C6 | H11 | 109.542 | N1 | C6 | H13 | 107.401 | |
N1 | C7 | C5 | 109.388 | N1 | C7 | H10 | 109.542 | |
N1 | C7 | H12 | 107.401 | O2 | N1 | C6 | 105.747 | |
O2 | N1 | C7 | 105.747 | C4 | C6 | H11 | 110.596 | |
C4 | C6 | H13 | 112.185 | C5 | C7 | H10 | 110.596 | |
C5 | C7 | H12 | 112.185 | C6 | N1 | C7 | 111.976 | |
C6 | C4 | H8 | 106.672 | C6 | C4 | H14 | 109.973 | |
C6 | C4 | H16 | 111.792 | C7 | C5 | H9 | 106.672 | |
C7 | C5 | H15 | 109.973 | C7 | C5 | H17 | 111.792 | |
H8 | C4 | H14 | 108.164 | H8 | C4 | H16 | 110.471 | |
H9 | C5 | H15 | 108.164 | H9 | C5 | H17 | 110.471 | |
H10 | C7 | H12 | 107.645 | H11 | C6 | H13 | 107.645 | |
H14 | C4 | H16 | 109.668 | H15 | C5 | H17 | 109.668 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.211 | |||
2 | O | -0.382 | |||
3 | H | 0.314 | |||
4 | C | -0.627 | |||
5 | C | -0.627 | |||
6 | C | -0.298 | |||
7 | C | -0.298 | |||
8 | H | 0.231 | |||
9 | H | 0.231 | |||
10 | H | 0.168 | |||
11 | H | 0.168 | |||
12 | H | 0.230 | |||
13 | H | 0.230 | |||
14 | H | 0.230 | |||
15 | H | 0.230 | |||
16 | H | 0.205 | |||
17 | H | 0.205 |
x | y | z | Total | |
---|---|---|---|---|
0.696 | 2.313 | 0.000 | 2.416 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.607 | -0.214 | 0.000 |
y | -0.214 | 7.243 | 0.000 |
z | 0.000 | 0.000 | 9.407 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |